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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
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        xmlns:convention="http://www.xml-cml.org/convention/"
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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <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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               </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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                           xFract="0.00017417"
                           y3="4.2473"
                           yFract="0.5032346"
                           z3="9.46752"
                           zFract="0.42608101"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31977"
                           xFract="0.74878791"
                           y3="8.43188"
                           yFract="0.99903791"
                           z3="4.19273"
                           zFract="0.18869172"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.38283"
                           xFract="0.75625948"
                           y3="8.40844"
                           yFract="0.99626066"
                           z3="8.42507"
                           zFract="0.37916607"/>
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                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.0892"
                           xFract="0.24753555"
                           y3="8.42185"
                           yFract="0.99784953"
                           z3="8.44001"
                           zFract="0.37983843"/>
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                           x3="4.23417"
                           xFract="0.50167891"
                           y3="6.32063"
                           yFract="0.74888981"
                           z3="8.4372"
                           zFract="0.37971197"/>
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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="0.00218"
                           xFract="0.00025829"
                           y3="6.34344"
                           yFract="0.75159242"
                           z3="8.45521"
                           zFract="0.3805225"/>
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                           id="a11"
                           x3="2.11561"
                           xFract="0.25066469"
                           y3="4.22562"
                           yFract="0.50066588"
                           z3="4.23219"
                           zFract="0.1904676"/>
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                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a16"
                           x3="2.10515"
                           xFract="0.24942536"
                           y3="2.10228"
                           yFract="0.24908531"
                           z3="6.32554"
                           zFract="0.28467777"/>
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                           id="a17"
                           x3="6.33341"
                           xFract="0.75040403"
                           y3="4.21012"
                           yFract="0.49882938"
                           z3="4.2015"
                           zFract="0.18908641"/>
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                           id="a18"
                           x3="2.1362"
                           xFract="0.25310427"
                           y3="4.23741"
                           yFract="0.5020628"
                           z3="8.47555"
                           zFract="0.38143789"/>
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                           id="a19"
                           x3="6.34043"
                           xFract="0.75123578"
                           y3="2.09044"
                           yFract="0.24768246"
                           z3="6.33583"
                           zFract="0.28514086"/>
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                           id="a20"
                           x3="8.43477"
                           xFract="0.99938033"
                           y3="4.22215"
                           yFract="0.50025474"
                           z3="6.3598"
                           zFract="0.28621962"/>
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                           id="a21"
                           x3="4.21414"
                           xFract="0.49930569"
                           y3="6.33238"
                           yFract="0.75028199"
                           z3="4.22333"
                           zFract="0.19006886"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="4.23283"
                           xFract="0.50152014"
                           y3="4.21035"
                           yFract="0.49885664"
                           z3="6.38095"
                           zFract="0.28717147"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.32993"
                           xFract="0.74999171"
                           y3="6.31704"
                           yFract="0.74846445"
                           z3="6.35623"
                           zFract="0.28605896"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09321"
                           xFract="0.24801066"
                           y3="0.01004"
                           yFract="0.00118957"
                           z3="4.22539"
                           zFract="0.19016157"/>
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                           id="a28"
                           x3="8.42653"
                           xFract="0.99840403"
                           y3="0.00324"
                           yFract="0.00038389"
                           z3="6.42023"
                           zFract="0.28893924"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="0.00412"
                           xFract="0.00048815"
                           y3="2.10517"
                           yFract="0.24942773"
                           z3="4.20501"
                           zFract="0.18924437"/>
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                           id="a32"
                           x3="6.31794"
                           xFract="0.74857109"
                           y3="4.22919"
                           yFract="0.50108886"
                           z3="8.46649"
                           zFract="0.38103015"/>
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                           id="a33"
                           x3="4.23117"
                           xFract="0.50132346"
                           y3="2.09551"
                           yFract="0.24828318"
                           z3="8.52201"
                           zFract="0.3835288"/>
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                           id="a34"
                           x3="4.2304"
                           xFract="0.50123223"
                           y3="8.42711"
                           yFract="0.99847275"
                           z3="6.40619"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a37"
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                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
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                           xFract="0.49972275"
                           y3="2.10295"
                           yFract="0.24916469"
                           z3="4.25985"
                           zFract="0.19171242"/>
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                           id="a39"
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                           xFract="0.24954147"
                           y3="6.32945"
                           yFract="0.74993483"
                           z3="6.40799"
                           zFract="0.28838839"/>
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                           id="a40"
                           x3="0.00933"
                           xFract="0.00110545"
                           y3="2.09478"
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                     <bond atomRefs2="a22 a49" order="S"/>
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                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
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                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
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                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.00334"
                           xFract="-0.00039573"
                           y3="4.25419"
                           yFract="0.50405095"
                           z3="9.44433"
                           zFract="0.42503735"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32025"
                           xFract="0.74884479"
                           y3="8.4319"
                           yFract="0.99904028"
                           z3="4.19283"
                           zFract="0.18869622"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.38559"
                           xFract="0.75658649"
                           y3="8.40611"
                           yFract="0.9959846"
                           z3="8.42815"
                           zFract="0.37930468"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08763"
                           xFract="0.24734953"
                           y3="8.41871"
                           yFract="0.99747749"
                           z3="8.44105"
                           zFract="0.37988524"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23566"
                           xFract="0.50185545"
                           y3="6.32203"
                           yFract="0.74905569"
                           z3="8.4352"
                           zFract="0.37962196"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00054"
                           xFract="0.00006398"
                           y3="6.40583"
                           yFract="0.7589846"
                           z3="8.45663"
                           zFract="0.38058641"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11483"
                           xFract="0.25057227"
                           y3="4.22612"
                           yFract="0.50072512"
                           z3="4.22771"
                           zFract="0.19026598"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10764"
                           xFract="0.24972038"
                           y3="2.09794"
                           yFract="0.24857109"
                           z3="6.3150"
                           zFract="0.28420342"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3343"
                           xFract="0.75050948"
                           y3="4.21012"
                           yFract="0.49882938"
                           z3="4.19707"
                           zFract="0.18888704"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.19755"
                           xFract="0.26037322"
                           y3="4.24268"
                           yFract="0.5026872"
                           z3="8.45109"
                           zFract="0.38033708"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33828"
                           xFract="0.75098104"
                           y3="2.08453"
                           yFract="0.24698223"
                           z3="6.32553"
                           zFract="0.28467732"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.43447"
                           xFract="0.99934479"
                           y3="4.22585"
                           yFract="0.50069313"
                           z3="6.30577"
                           zFract="0.28378803"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21408"
                           xFract="0.49929858"
                           y3="6.33351"
                           yFract="0.75041588"
                           z3="4.22164"
                           zFract="0.1899928"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23267"
                           xFract="0.50150118"
                           y3="4.21271"
                           yFract="0.49913626"
                           z3="6.37782"
                           zFract="0.2870306"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32903"
                           xFract="0.74988507"
                           y3="6.32159"
                           yFract="0.74900355"
                           z3="6.35153"
                           zFract="0.28584743"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09276"
                           xFract="0.24795735"
                           y3="0.01046"
                           yFract="0.00123934"
                           z3="4.22375"
                           zFract="0.19008776"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.42484"
                           xFract="0.99820379"
                           y3="-0.0010"
                           yFract="-0.00011848"
                           z3="6.42127"
                           zFract="0.28898605"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00424"
                           xFract="0.00050237"
                           y3="2.10358"
                           yFract="0.24923934"
                           z3="4.20043"
                           zFract="0.18903825"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.24837"
                           xFract="0.7403282"
                           y3="4.23471"
                           yFract="0.50174289"
                           z3="8.44475"
                           zFract="0.38005176"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23175"
                           xFract="0.50139218"
                           y3="2.09219"
                           yFract="0.24788981"
                           z3="8.51762"
                           zFract="0.38333123"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23148"
                           xFract="0.50136019"
                           y3="8.42549"
                           yFract="0.99828081"
                           z3="6.40162"
                           zFract="0.28810171"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21728"
                           xFract="0.49967773"
                           y3="2.10185"
                           yFract="0.24903436"
                           z3="4.2568"
                           zFract="0.19157516"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10794"
                           xFract="0.24975592"
                           y3="6.33373"
                           yFract="0.75044194"
                           z3="6.40009"
                           zFract="0.28803285"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00864"
                           xFract="0.0010237"
                           y3="2.02291"
                           yFract="0.23968128"
                           z3="8.48418"
                           zFract="0.38182628"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00052"
                           xFract="0.00006161"
                           y3="6.35477"
                           yFract="0.75293483"
                           z3="4.24115"
                           zFract="0.19087084"/>
                     <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="0.0029"
                           xFract="0.0003436"
                           y3="2.1275"
                           yFract="0.25207346"
                           z3="6.31231"
                           zFract="0.28408236"/>
                     <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="2.11375"
                           xFract="0.25044431"
                           y3="0.03419"
                           yFract="0.00405095"
                           z3="6.33123"
                           zFract="0.28493384"/>
                     <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="8.2642"
                           xFract="0.97917062"
                           y3="0.01622"
                           yFract="0.0019218"
                           z3="4.17855"
                           zFract="0.18805356"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0027"
                           xFract="0.00031991"
                           y3="8.38541"
                           yFract="0.99353199"
                           z3="8.61288"
                           zFract="0.38761836"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25902014"
                           y3="2.13773"
                           yFract="0.25328555"
                           z3="4.20489"
                           zFract="0.18923897"/>
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                           xFract="0.2449763"
                           y3="2.12986"
                           yFract="0.25235308"
                           z3="8.47947"
                           zFract="0.38161431"/>
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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="0.50023815"
                           y3="2.12827"
                           yFract="0.25216469"
                           z3="6.37168"
                           zFract="0.28675428"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74859834"
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                           yFract="0.00489929"
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                           zFract="0.28215032"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5165"
                           y3="8.38329"
                           yFract="0.99328081"
                           z3="4.21879"
                           zFract="0.18986454"/>
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                           xFract="0.49949171"
                           y3="8.42767"
                           yFract="0.9985391"
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                           zFract="0.38245545"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.24777"
                           xFract="0.74025711"
                           y3="2.11885"
                           yFract="0.25104858"
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                     <atom elementType="O"
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                           xFract="0.75685071"
                           y3="2.08418"
                           yFract="0.24694076"
                           z3="8.46757"
                           zFract="0.38107876"/>
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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 a63" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="-0.01047"
                           xFract="-0.00124052"
                           y3="4.26138"
                           yFract="0.50490284"
                           z3="9.50471"
                           zFract="0.42775473"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3207"
                           xFract="0.7488981"
                           y3="8.43192"
                           yFract="0.99904265"
                           z3="4.19253"
                           zFract="0.18868272"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.38589"
                           xFract="0.75662204"
                           y3="8.40436"
                           yFract="0.99577725"
                           z3="8.43136"
                           zFract="0.37944914"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08856"
                           xFract="0.24745972"
                           y3="8.41625"
                           yFract="0.99718602"
                           z3="8.44242"
                           zFract="0.37994689"/>
                     <atom elementType="Ni"
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                           x3="4.23675"
                           xFract="0.5019846"
                           y3="6.3260"
                           yFract="0.74952607"
                           z3="8.43336"
                           zFract="0.37953915"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00051"
                           xFract="-0.00006043"
                           y3="6.46228"
                           yFract="0.76567299"
                           z3="8.45554"
                           zFract="0.38053735"/>
                     <atom elementType="Ni"
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                           x3="2.1148"
                           xFract="0.25056872"
                           y3="4.22666"
                           yFract="0.5007891"
                           z3="4.22436"
                           zFract="0.19011521"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24988152"
                           y3="2.0949"
                           yFract="0.2482109"
                           z3="6.3064"
                           zFract="0.28381638"/>
                     <atom elementType="Mg"
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                           x3="6.33461"
                           xFract="0.75054621"
                           y3="4.21004"
                           yFract="0.49881991"
                           z3="4.19347"
                           zFract="0.18872502"/>
                     <atom elementType="Mg"
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                           xFract="0.26688744"
                           y3="4.24657"
                           yFract="0.5031481"
                           z3="8.42687"
                           zFract="0.37924707"/>
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                           xFract="0.75086374"
                           y3="2.07999"
                           yFract="0.24644431"
                           z3="6.31683"
                           zFract="0.28428578"/>
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                           x3="8.43479"
                           xFract="0.9993827"
                           y3="4.22847"
                           yFract="0.50100355"
                           z3="6.26003"
                           zFract="0.28172952"/>
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                           xFract="0.4992891"
                           y3="6.33444"
                           yFract="0.75052607"
                           z3="4.2197"
                           zFract="0.18990549"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50146919"
                           y3="4.21487"
                           yFract="0.49939218"
                           z3="6.37271"
                           zFract="0.28680063"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74982938"
                           y3="6.32582"
                           yFract="0.74950474"
                           z3="6.34733"
                           zFract="0.28565842"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24788981"
                           y3="0.01079"
                           yFract="0.00127844"
                           z3="4.22208"
                           zFract="0.1900126"/>
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                           x3="8.42311"
                           xFract="0.99799882"
                           y3="-0.0054"
                           yFract="-0.00063981"
                           z3="6.42041"
                           zFract="0.28894734"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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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                           xFract="0.00052014"
                           y3="2.10131"
                           yFract="0.24897038"
                           z3="4.19691"
                           zFract="0.18887984"/>
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                           xFract="0.73296445"
                           y3="4.23902"
                           yFract="0.50225355"
                           z3="8.42155"
                           zFract="0.37900765"/>
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                           xFract="0.50140521"
                           y3="2.08689"
                           yFract="0.24726185"
                           z3="8.51353"
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                           y3="8.42397"
                           yFract="0.99810071"
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                           zFract="0.28791719"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="-0.01207"
                           xFract="-0.00143009"
                           y3="4.26239"
                           yFract="0.50502251"
                           z3="9.51007"
                           zFract="0.42799595"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.32075"
                           xFract="0.74890403"
                           y3="8.43193"
                           yFract="0.99904384"
                           z3="4.19208"
                           zFract="0.18866247"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.38298"
                           xFract="0.75627725"
                           y3="8.40468"
                           yFract="0.99581517"
                           z3="8.43236"
                           zFract="0.37949415"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09186"
                           xFract="0.24785071"
                           y3="8.41652"
                           yFract="0.99721801"
                           z3="8.4432"
                           zFract="0.379982"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23646"
                           xFract="0.50195024"
                           y3="6.33008"
                           yFract="0.75000948"
                           z3="8.43336"
                           zFract="0.37953915"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00014"
                           xFract="0.00001659"
                           y3="6.46476"
                           yFract="0.76596682"
                           z3="8.45279"
                           zFract="0.38041359"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11565"
                           xFract="0.25066943"
                           y3="4.22677"
                           yFract="0.50080213"
                           z3="4.2250"
                           zFract="0.19014401"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10774"
                           xFract="0.24973223"
                           y3="2.0961"
                           yFract="0.24835308"
                           z3="6.30728"
                           zFract="0.28385599"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33398"
                           xFract="0.75047156"
                           y3="4.20996"
                           yFract="0.49881043"
                           z3="4.19382"
                           zFract="0.18874077"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.2546"
                           xFract="0.2671327"
                           y3="4.24573"
                           yFract="0.50304858"
                           z3="8.4227"
                           zFract="0.37905941"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33863"
                           xFract="0.75102251"
                           y3="2.08103"
                           yFract="0.24656754"
                           z3="6.31728"
                           zFract="0.28430603"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.43567"
                           xFract="0.99948697"
                           y3="4.22751"
                           yFract="0.50088981"
                           z3="6.26008"
                           zFract="0.28173177"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21401"
                           xFract="0.49929028"
                           y3="6.3344"
                           yFract="0.75052133"
                           z3="4.21904"
                           zFract="0.18987579"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23223"
                           xFract="0.50144905"
                           y3="4.21501"
                           yFract="0.49940877"
                           z3="6.36896"
                           zFract="0.28663186"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32922"
                           xFract="0.74990758"
                           y3="6.3261"
                           yFract="0.74953791"
                           z3="6.3473"
                           zFract="0.28565707"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09195"
                           xFract="0.24786137"
                           y3="0.01074"
                           yFract="0.00127251"
                           z3="4.22174"
                           zFract="0.1899973"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.42273"
                           xFract="0.99795379"
                           y3="-0.00651"
                           yFract="-0.00077133"
                           z3="6.41758"
                           zFract="0.28881998"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="0.00444"
                           xFract="0.00052607"
                           y3="2.10004"
                           yFract="0.24881991"
                           z3="4.19762"
                           zFract="0.18891179"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.18305"
                           xFract="0.73258886"
                           y3="4.23831"
                           yFract="0.50216943"
                           z3="8.41525"
                           zFract="0.37872412"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23137"
                           xFract="0.50134716"
                           y3="2.08352"
                           yFract="0.24686256"
                           z3="8.51336"
                           zFract="0.38313951"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23255"
                           xFract="0.50148697"
                           y3="8.42382"
                           yFract="0.99808294"
                           z3="6.39723"
                           zFract="0.28790414"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21707"
                           xFract="0.49965284"
                           y3="2.10063"
                           yFract="0.24888981"
                           z3="4.2534"
                           zFract="0.19142214"/>
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                           id="a39"
                           x3="2.10787"
                           xFract="0.24974763"
                           y3="6.33715"
                           yFract="0.75084716"
                           z3="6.39213"
                           zFract="0.28767462"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00906"
                           xFract="0.00107346"
                           y3="1.95449"
                           yFract="0.23157464"
                           z3="8.45841"
                           zFract="0.38066652"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00024"
                           xFract="0.00002844"
                           y3="6.35764"
                           yFract="0.75327488"
                           z3="4.23852"
                           zFract="0.19075248"/>
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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="0.00351"
                           xFract="0.00041588"
                           y3="2.14273"
                           yFract="0.25387796"
                           z3="6.33325"
                           zFract="0.28502475"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11319"
                           xFract="0.25037796"
                           y3="0.03549"
                           yFract="0.00420498"
                           z3="6.33845"
                           zFract="0.28525878"/>
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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="8.26656"
                           xFract="0.97945024"
                           y3="0.01641"
                           yFract="0.00194431"
                           z3="4.18072"
                           zFract="0.18815122"/>
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                           xFract="0.00033412"
                           y3="8.38545"
                           yFract="0.99353673"
                           z3="8.62723"
                           zFract="0.38826418"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25324408"
                           z3="4.20731"
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                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.02646"
                           xFract="-0.00313507"
                           y3="4.27151"
                           yFract="0.50610308"
                           z3="9.55827"
                           zFract="0.43016517"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32122"
                           xFract="0.74895972"
                           y3="8.43204"
                           yFract="0.99905687"
                           z3="4.18801"
                           zFract="0.1884793"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35674"
                           xFract="0.75316825"
                           y3="8.40758"
                           yFract="0.99615877"
                           z3="8.44143"
                           zFract="0.37990234"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12164"
                           xFract="0.25137915"
                           y3="8.41899"
                           yFract="0.99751066"
                           z3="8.45025"
                           zFract="0.38029928"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23378"
                           xFract="0.5016327"
                           y3="6.36682"
                           yFract="0.75436256"
                           z3="8.43333"
                           zFract="0.3795378"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00591"
                           xFract="0.00070024"
                           y3="6.48705"
                           yFract="0.76860782"
                           z3="8.42805"
                           zFract="0.37930018"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12326"
                           xFract="0.25157109"
                           y3="4.22779"
                           yFract="0.50092299"
                           z3="4.23076"
                           zFract="0.19040324"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09636"
                           xFract="0.24838389"
                           y3="2.10691"
                           yFract="0.24963389"
                           z3="6.31521"
                           zFract="0.28421287"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32836"
                           xFract="0.74980569"
                           y3="4.20919"
                           yFract="0.49871919"
                           z3="4.1970"
                           zFract="0.18888389"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.27327"
                           xFract="0.26934479"
                           y3="4.23815"
                           yFract="0.50215047"
                           z3="8.38514"
                           zFract="0.37736904"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35074"
                           xFract="0.75245735"
                           y3="2.09033"
                           yFract="0.24766943"
                           z3="6.32136"
                           zFract="0.28448965"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0036"
                           xFract="0.00042654"
                           y3="4.21883"
                           yFract="0.49986137"
                           z3="6.26058"
                           zFract="0.28175428"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21401"
                           xFract="0.49929028"
                           y3="6.33413"
                           yFract="0.75048934"
                           z3="4.21304"
                           zFract="0.18960576"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23065"
                           xFract="0.50126185"
                           y3="4.21628"
                           yFract="0.49955924"
                           z3="6.33527"
                           zFract="0.28511566"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33519"
                           xFract="0.75061493"
                           y3="6.32857"
                           yFract="0.74983057"
                           z3="6.34709"
                           zFract="0.28564761"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08977"
                           xFract="0.24760308"
                           y3="0.01032"
                           yFract="0.00122275"
                           z3="4.21873"
                           zFract="0.18986184"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.41923"
                           xFract="0.9975391"
                           y3="-0.01651"
                           yFract="-0.00195616"
                           z3="6.39207"
                           zFract="0.28767192"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00487"
                           xFract="0.00057701"
                           y3="2.08861"
                           yFract="0.24746564"
                           z3="4.20407"
                           zFract="0.18920207"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.15453"
                           xFract="0.72920972"
                           y3="4.2319"
                           yFract="0.50140995"
                           z3="8.35855"
                           zFract="0.37617237"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22699"
                           xFract="0.5008282"
                           y3="2.05318"
                           yFract="0.24326777"
                           z3="8.51182"
                           zFract="0.38307021"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23321"
                           xFract="0.50156517"
                           y3="8.42252"
                           yFract="0.99792891"
                           z3="6.39461"
                           zFract="0.28778623"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21791"
                           xFract="0.49975237"
                           y3="2.09911"
                           yFract="0.24870972"
                           z3="4.24956"
                           zFract="0.19124932"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.09814"
                           xFract="0.24859479"
                           y3="6.33529"
                           yFract="0.75062678"
                           z3="6.38679"
                           zFract="0.28743429"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01444"
                           xFract="0.0017109"
                           y3="1.92173"
                           yFract="0.22769313"
                           z3="8.4162"
                           zFract="0.37876688"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00004"
                           xFract="0.00000474"
                           y3="6.36787"
                           yFract="0.75448697"
                           z3="4.23225"
                           zFract="0.1904703"/>
                     <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="0.00503"
                           xFract="0.00059597"
                           y3="2.14744"
                           yFract="0.25443602"
                           z3="6.33634"
                           zFract="0.28516382"/>
                     <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="2.10741"
                           xFract="0.24969313"
                           y3="0.03498"
                           yFract="0.00414455"
                           z3="6.35556"
                           zFract="0.2860288"/>
                     <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="8.2728"
                           xFract="0.98018957"
                           y3="0.01952"
                           yFract="0.0023128"
                           z3="4.18415"
                           zFract="0.18830558"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00142"
                           xFract="0.00016825"
                           y3="8.37904"
                           yFract="0.99277725"
                           z3="8.67275"
                           zFract="0.39031278"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25962441"
                           y3="2.1379"
                           yFract="0.25330569"
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                           zFract="0.18934878"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50022986"
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                           xFract="0.7500"
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                           yFract="0.0055391"
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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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="-0.00265284"
                           y3="4.26893"
                           yFract="0.50579739"
                           z3="9.54463"
                           zFract="0.42955131"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="6.32109"
                           xFract="0.74894431"
                           y3="8.43201"
                           yFract="0.99905332"
                           z3="4.18916"
                           zFract="0.18853105"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.36416"
                           xFract="0.75404739"
                           y3="8.40676"
                           yFract="0.99606161"
                           z3="8.43886"
                           zFract="0.37978668"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
                           x3="2.11322"
                           xFract="0.25038152"
                           y3="8.41829"
                           yFract="0.99742773"
                           z3="8.44826"
                           zFract="0.38020972"/>
                     <atom elementType="Ni"
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                           x3="4.23454"
                           xFract="0.50172275"
                           y3="6.35642"
                           yFract="0.75313033"
                           z3="8.43334"
                           zFract="0.37953825"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00428"
                           xFract="0.00050711"
                           y3="6.48074"
                           yFract="0.76786019"
                           z3="8.43505"
                           zFract="0.37961521"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12111"
                           xFract="0.25131635"
                           y3="4.2275"
                           yFract="0.50088863"
                           z3="4.22913"
                           zFract="0.19032988"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09958"
                           xFract="0.2487654"
                           y3="2.10385"
                           yFract="0.24927133"
                           z3="6.31296"
                           zFract="0.28411161"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32995"
                           xFract="0.74999408"
                           y3="4.2094"
                           yFract="0.49874408"
                           z3="4.1961"
                           zFract="0.18884338"/>
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                           id="a18"
                           x3="2.26799"
                           xFract="0.26871919"
                           y3="4.24029"
                           yFract="0.50240403"
                           z3="8.39576"
                           zFract="0.37784698"/>
                     <atom elementType="Mg"
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                           x3="6.34731"
                           xFract="0.75205095"
                           y3="2.0877"
                           yFract="0.24735782"
                           z3="6.32021"
                           zFract="0.28443789"/>
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                           x3="0.00136"
                           xFract="0.00016114"
                           y3="4.22128"
                           yFract="0.50015166"
                           z3="6.26044"
                           zFract="0.28174797"/>
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                           xFract="0.49929028"
                           y3="6.33421"
                           yFract="0.75049882"
                           z3="4.21474"
                           zFract="0.18968227"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50131517"
                           y3="4.21592"
                           yFract="0.49951659"
                           z3="6.3448"
                           zFract="0.28554455"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3335"
                           xFract="0.75041469"
                           y3="6.32787"
                           yFract="0.74974763"
                           z3="6.34715"
                           zFract="0.28565032"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09039"
                           xFract="0.24767654"
                           y3="0.01044"
                           yFract="0.00123697"
                           z3="4.21958"
                           zFract="0.18990009"/>
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                           id="a28"
                           x3="8.42022"
                           xFract="0.9976564"
                           y3="-0.01368"
                           yFract="-0.00162085"
                           z3="6.39928"
                           zFract="0.2879964"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="0.00475"
                           xFract="0.0005628"
                           y3="2.09185"
                           yFract="0.24784953"
                           z3="4.20224"
                           zFract="0.18911971"/>
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                           x3="6.1626"
                           xFract="0.73016588"
                           y3="4.23372"
                           yFract="0.50162559"
                           z3="8.37459"
                           zFract="0.37689424"/>
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                           xFract="0.50097512"
                           y3="2.06177"
                           yFract="0.24428555"
                           z3="8.51225"
                           zFract="0.38308956"/>
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                           xFract="0.50154384"
                           y3="8.42289"
                           yFract="0.99797275"
                           z3="6.39535"
                           zFract="0.28781953"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49972512"
                           y3="2.09954"
                           yFract="0.24876066"
                           z3="4.25065"
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                           xFract="0.24892062"
                           y3="6.33582"
                           yFract="0.75068957"
                           z3="6.3883"
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                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
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                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
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                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.02807"
                           xFract="-0.00332583"
                           y3="4.27093"
                           yFract="0.50603436"
                           z3="9.57365"
                           zFract="0.43085734"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32031"
                           xFract="0.7488519"
                           y3="8.43245"
                           yFract="0.99910545"
                           z3="4.18843"
                           zFract="0.1884982"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35923"
                           xFract="0.75346327"
                           y3="8.40747"
                           yFract="0.99614573"
                           z3="8.44144"
                           zFract="0.37990279"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11895"
                           xFract="0.25106043"
                           y3="8.41913"
                           yFract="0.99752725"
                           z3="8.45094"
                           zFract="0.38033033"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23338"
                           xFract="0.50158531"
                           y3="6.36232"
                           yFract="0.75382938"
                           z3="8.43419"
                           zFract="0.37957651"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00638"
                           xFract="0.00075592"
                           y3="6.47882"
                           yFract="0.7676327"
                           z3="8.42929"
                           zFract="0.37935599"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12205"
                           xFract="0.25142773"
                           y3="4.22738"
                           yFract="0.50087441"
                           z3="4.22977"
                           zFract="0.19035869"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09811"
                           xFract="0.24859123"
                           y3="2.10505"
                           yFract="0.24941351"
                           z3="6.31594"
                           zFract="0.28424572"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32907"
                           xFract="0.74988981"
                           y3="4.20931"
                           yFract="0.49873341"
                           z3="4.19665"
                           zFract="0.18886814"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.26447"
                           xFract="0.26830213"
                           y3="4.23827"
                           yFract="0.50216469"
                           z3="8.39227"
                           zFract="0.37768992"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34932"
                           xFract="0.7522891"
                           y3="2.08935"
                           yFract="0.24755332"
                           z3="6.32283"
                           zFract="0.28455581"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00299"
                           xFract="0.00035427"
                           y3="4.21904"
                           yFract="0.49988626"
                           z3="6.26338"
                           zFract="0.28188029"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21404"
                           xFract="0.49929384"
                           y3="6.33457"
                           yFract="0.75054147"
                           z3="4.21357"
                           zFract="0.18962961"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23069"
                           xFract="0.50126659"
                           y3="4.2160"
                           yFract="0.49952607"
                           z3="6.33642"
                           zFract="0.28516742"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33502"
                           xFract="0.75059479"
                           y3="6.32846"
                           yFract="0.74981754"
                           z3="6.34843"
                           zFract="0.28570792"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09039"
                           xFract="0.24767654"
                           y3="0.01056"
                           yFract="0.00125118"
                           z3="4.21964"
                           zFract="0.18990279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.4197"
                           xFract="0.99759479"
                           y3="-0.01686"
                           yFract="-0.00199763"
                           z3="6.39284"
                           zFract="0.28770657"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00493"
                           xFract="0.00058412"
                           y3="2.08958"
                           yFract="0.24758057"
                           z3="4.20367"
                           zFract="0.18918407"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.15789"
                           xFract="0.72960782"
                           y3="4.23133"
                           yFract="0.50134242"
                           z3="8.36354"
                           zFract="0.37639694"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22694"
                           xFract="0.50082227"
                           y3="2.05831"
                           yFract="0.24387559"
                           z3="8.51382"
                           zFract="0.38316022"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23287"
                           xFract="0.50152488"
                           y3="8.42314"
                           yFract="0.99800237"
                           z3="6.3933"
                           zFract="0.28772727"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21781"
                           xFract="0.49974052"
                           y3="2.09856"
                           yFract="0.24864455"
                           z3="4.2507"
                           zFract="0.19130063"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.09959"
                           xFract="0.24876659"
                           y3="6.33573"
                           yFract="0.75067891"
                           z3="6.38834"
                           zFract="0.28750405"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01439"
                           xFract="0.00170498"
                           y3="1.92977"
                           yFract="0.22864573"
                           z3="8.4210"
                           zFract="0.3789829"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.0001"
                           xFract="-0.00001185"
                           y3="6.36632"
                           yFract="0.75430332"
                           z3="4.23245"
                           zFract="0.1904793"/>
                     <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="0.00523"
                           xFract="0.00061967"
                           y3="2.14712"
                           yFract="0.2543981"
                           z3="6.33356"
                           zFract="0.2850387"/>
                     <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="2.1064"
                           xFract="0.24957346"
                           y3="0.03533"
                           yFract="0.00418602"
                           z3="6.35572"
                           zFract="0.286036"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98017536"
                           y3="0.01939"
                           yFract="0.00229739"
                           z3="4.18266"
                           zFract="0.18823852"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0003"
                           xFract="0.00003555"
                           y3="8.37936"
                           yFract="0.99281517"
                           z3="8.6733"
                           zFract="0.39033753"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25961137"
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                           yFract="0.25331517"
                           z3="4.20769"
                           zFract="0.18936499"/>
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                           xFract="0.24402607"
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                           yFract="0.25323815"
                           z3="8.50086"
                           zFract="0.38257696"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50023223"
                           y3="2.13694"
                           yFract="0.25319194"
                           z3="6.38737"
                           zFract="0.2874604"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74915758"
                           y3="0.04691"
                           yFract="0.00555806"
                           z3="6.26958"
                           zFract="0.28215932"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51566351"
                           y3="8.38251"
                           yFract="0.99318839"
                           z3="4.22792"
                           zFract="0.19027543"/>
                     <atom elementType="O"
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                           xFract="0.5001481"
                           y3="8.42973"
                           yFract="0.99878318"
                           z3="8.50677"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
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                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.04022"
                           xFract="-0.0047654"
                           y3="4.27424"
                           yFract="0.50642654"
                           z3="9.60774"
                           zFract="0.43239154"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31688"
                           xFract="0.7484455"
                           y3="8.43459"
                           yFract="0.999359"
                           z3="4.1875"
                           zFract="0.18845635"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35383"
                           xFract="0.75282346"
                           y3="8.40892"
                           yFract="0.99631754"
                           z3="8.44843"
                           zFract="0.38021737"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1259"
                           xFract="0.25188389"
                           y3="8.42122"
                           yFract="0.99777488"
                           z3="8.45988"
                           zFract="0.38073267"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2294"
                           xFract="0.50111374"
                           y3="6.36599"
                           yFract="0.75426422"
                           z3="8.43829"
                           zFract="0.37976103"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01254"
                           xFract="0.00148578"
                           y3="6.45974"
                           yFract="0.76537204"
                           z3="8.41775"
                           zFract="0.37883663"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12127"
                           xFract="0.25133531"
                           y3="4.22605"
                           yFract="0.50071682"
                           z3="4.22852"
                           zFract="0.19030243"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09919"
                           xFract="0.24871919"
                           y3="2.10328"
                           yFract="0.24920379"
                           z3="6.32436"
                           zFract="0.28462466"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32881"
                           xFract="0.749859"
                           y3="4.20933"
                           yFract="0.49873578"
                           z3="4.19667"
                           zFract="0.18886904"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.23962"
                           xFract="0.26535782"
                           y3="4.23381"
                           yFract="0.50163626"
                           z3="8.39878"
                           zFract="0.3779829"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35084"
                           xFract="0.75246919"
                           y3="2.09085"
                           yFract="0.24773104"
                           z3="6.33215"
                           zFract="0.28497525"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00544"
                           xFract="0.00064455"
                           y3="4.21374"
                           yFract="0.49925829"
                           z3="6.27278"
                           zFract="0.28230333"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21418"
                           xFract="0.49931043"
                           y3="6.33646"
                           yFract="0.7507654"
                           z3="4.21175"
                           zFract="0.1895477"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2293"
                           xFract="0.5011019"
                           y3="4.21577"
                           yFract="0.49949882"
                           z3="6.3167"
                           zFract="0.28427993"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33841"
                           xFract="0.75099645"
                           y3="6.33019"
                           yFract="0.75002251"
                           z3="6.3548"
                           zFract="0.2859946"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09184"
                           xFract="0.24784834"
                           y3="0.01155"
                           yFract="0.00136848"
                           z3="4.2221"
                           zFract="0.1900135"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.4195"
                           xFract="0.99757109"
                           y3="-0.0263"
                           yFract="-0.00311611"
                           z3="6.37819"
                           zFract="0.28704725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00552"
                           xFract="0.00065403"
                           y3="2.08613"
                           yFract="0.2471718"
                           z3="4.20605"
                           zFract="0.18929118"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.14885"
                           xFract="0.72853673"
                           y3="4.22481"
                           yFract="0.50056991"
                           z3="8.34488"
                           zFract="0.37555716"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22341"
                           xFract="0.50040403"
                           y3="2.06209"
                           yFract="0.24432346"
                           z3="8.52267"
                           zFract="0.38355851"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23184"
                           xFract="0.50140284"
                           y3="8.42525"
                           yFract="0.99825237"
                           z3="6.38488"
                           zFract="0.28734833"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21798"
                           xFract="0.49976066"
                           y3="2.0947"
                           yFract="0.2481872"
                           z3="4.25336"
                           zFract="0.19142034"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.09999"
                           xFract="0.24881398"
                           y3="6.33697"
                           yFract="0.75082583"
                           z3="6.3916"
                           zFract="0.28765077"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01793"
                           xFract="0.00212441"
                           y3="1.93948"
                           yFract="0.22979621"
                           z3="8.41301"
                           zFract="0.37862331"/>
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                           id="a41"
                           x3="-0.00108"
                           xFract="-0.00012796"
                           y3="6.36558"
                           yFract="0.75421564"
                           z3="4.2287"
                           zFract="0.19031053"/>
                     <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"
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                           x3="0.00757"
                           xFract="0.00089692"
                           y3="2.14973"
                           yFract="0.25470735"
                           z3="6.32339"
                           zFract="0.28458101"/>
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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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                           id="a45"
                           x3="2.09648"
                           xFract="0.2483981"
                           y3="0.03676"
                           yFract="0.00435545"
                           z3="6.36999"
                           zFract="0.28667822"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98065403"
                           y3="0.02103"
                           yFract="0.00249171"
                           z3="4.17726"
                           zFract="0.1879955"/>
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                           id="a48"
                           x3="-0.00731"
                           xFract="-0.00086611"
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                           yFract="0.99235545"
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                           yFract="0.2500"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.15">
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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="-0.00505687"
                           y3="4.27424"
                           yFract="0.50642654"
                           z3="9.61128"
                           zFract="0.43255086"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31758"
                           xFract="0.74852844"
                           y3="8.43502"
                           yFract="0.99940995"
                           z3="4.18783"
                           zFract="0.1884712"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35744"
                           xFract="0.75325118"
                           y3="8.40835"
                           yFract="0.99625"
                           z3="8.44926"
                           zFract="0.38025473"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12231"
                           xFract="0.25145853"
                           y3="8.42083"
                           yFract="0.99772867"
                           z3="8.46155"
                           zFract="0.38080783"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22955"
                           xFract="0.50113152"
                           y3="6.36129"
                           yFract="0.75370735"
                           z3="8.43859"
                           zFract="0.37977453"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01243"
                           xFract="0.00147275"
                           y3="6.4601"
                           yFract="0.76541469"
                           z3="8.42002"
                           zFract="0.37893879"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11989"
                           xFract="0.2511718"
                           y3="4.22557"
                           yFract="0.50065995"
                           z3="4.22665"
                           zFract="0.19021827"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10152"
                           xFract="0.24899526"
                           y3="2.10111"
                           yFract="0.24894668"
                           z3="6.32356"
                           zFract="0.28458866"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32979"
                           xFract="0.74997512"
                           y3="4.20929"
                           yFract="0.49873104"
                           z3="4.19519"
                           zFract="0.18880243"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.23909"
                           xFract="0.26529502"
                           y3="4.23462"
                           yFract="0.50173223"
                           z3="8.40353"
                           zFract="0.37819667"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34945"
                           xFract="0.7523045"
                           y3="2.08959"
                           yFract="0.24758175"
                           z3="6.3321"
                           zFract="0.284973"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00472"
                           xFract="0.00055924"
                           y3="4.21349"
                           yFract="0.49922867"
                           z3="6.26868"
                           zFract="0.28211881"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21421"
                           xFract="0.49931398"
                           y3="6.33645"
                           yFract="0.75076422"
                           z3="4.21212"
                           zFract="0.18956436"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22861"
                           xFract="0.50102014"
                           y3="4.21588"
                           yFract="0.49951185"
                           z3="6.31616"
                           zFract="0.28425563"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.33788"
                           xFract="0.75093365"
                           y3="6.33089"
                           yFract="0.75010545"
                           z3="6.35597"
                           zFract="0.28604725"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09221"
                           xFract="0.24789218"
                           y3="0.01179"
                           yFract="0.00139692"
                           z3="4.22318"
                           zFract="0.19006211"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.41991"
                           xFract="0.99761967"
                           y3="-0.02712"
                           yFract="-0.00321327"
                           z3="6.3790"
                           zFract="0.28708371"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="0.00547"
                           xFract="0.0006481"
                           y3="2.08699"
                           yFract="0.2472737"
                           z3="4.20524"
                           zFract="0.18925473"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.14664"
                           xFract="0.72827488"
                           y3="4.22567"
                           yFract="0.5006718"
                           z3="8.34557"
                           zFract="0.37558821"/>
                     <atom elementType="Zn"
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                           x3="4.22325"
                           xFract="0.50038507"
                           y3="2.06645"
                           yFract="0.24484005"
                           z3="8.52455"
                           zFract="0.38364311"/>
                     <atom elementType="Zn"
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                           x3="4.23177"
                           xFract="0.50139455"
                           y3="8.42571"
                           yFract="0.99830687"
                           z3="6.38459"
                           zFract="0.28733528"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4997654"
                           y3="2.09444"
                           yFract="0.2481564"
                           z3="4.25395"
                           zFract="0.19144689"/>
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                           x3="2.10158"
                           xFract="0.24900237"
                           y3="6.33782"
                           yFract="0.75092654"
                           z3="6.39207"
                           zFract="0.28767192"/>
                     <atom elementType="Zn"
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                           x3="0.01763"
                           xFract="0.00208886"
                           y3="1.93852"
                           yFract="0.22968246"
                           z3="8.4156"
                           zFract="0.37873987"/>
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                           id="a41"
                           x3="-0.00133"
                           xFract="-0.00015758"
                           y3="6.3636"
                           yFract="0.75398104"
                           z3="4.22854"
                           zFract="0.19030333"/>
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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="0.00799"
                           xFract="0.00094668"
                           y3="2.1505"
                           yFract="0.25479858"
                           z3="6.32419"
                           zFract="0.28461701"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09436"
                           xFract="0.24814692"
                           y3="0.03668"
                           yFract="0.00434597"
                           z3="6.37174"
                           zFract="0.28675698"/>
                     <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="8.27664"
                           xFract="0.98064455"
                           y3="0.02095"
                           yFract="0.00248223"
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                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.05356"
                           xFract="-0.00634597"
                           y3="4.27407"
                           yFract="0.5064064"
                           z3="9.63166"
                           zFract="0.43346805"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3201"
                           xFract="0.74882701"
                           y3="8.43639"
                           yFract="0.99957227"
                           z3="4.18916"
                           zFract="0.18853105"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37077"
                           xFract="0.75483057"
                           y3="8.4062"
                           yFract="0.99599526"
                           z3="8.45221"
                           zFract="0.38038749"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1091"
                           xFract="0.24989336"
                           y3="8.41927"
                           yFract="0.99754384"
                           z3="8.46779"
                           zFract="0.38108866"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23023"
                           xFract="0.50121209"
                           y3="6.3441"
                           yFract="0.75167062"
                           z3="8.43956"
                           zFract="0.37981818"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01208"
                           xFract="0.00143128"
                           y3="6.46106"
                           yFract="0.76552844"
                           z3="8.4292"
                           zFract="0.37935194"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11506"
                           xFract="0.25059953"
                           y3="4.2238"
                           yFract="0.50045024"
                           z3="4.22019"
                           zFract="0.18992754"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10992"
                           xFract="0.24999052"
                           y3="2.09365"
                           yFract="0.2480628"
                           z3="6.3207"
                           zFract="0.28445995"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33331"
                           xFract="0.75039218"
                           y3="4.20907"
                           yFract="0.49870498"
                           z3="4.18967"
                           zFract="0.18855401"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.23617"
                           xFract="0.26494905"
                           y3="4.23778"
                           yFract="0.50210664"
                           z3="8.42128"
                           zFract="0.3789955"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3446"
                           xFract="0.75172986"
                           y3="2.08522"
                           yFract="0.24706398"
                           z3="6.33166"
                           zFract="0.2849532"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0026"
                           xFract="0.00030806"
                           y3="4.21218"
                           yFract="0.49907346"
                           z3="6.25313"
                           zFract="0.28141899"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21434"
                           xFract="0.49932938"
                           y3="6.33631"
                           yFract="0.75074763"
                           z3="4.21357"
                           zFract="0.18962961"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22558"
                           xFract="0.50066114"
                           y3="4.2162"
                           yFract="0.49954976"
                           z3="6.31424"
                           zFract="0.28416922"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33589"
                           xFract="0.75069787"
                           y3="6.33351"
                           yFract="0.75041588"
                           z3="6.36004"
                           zFract="0.28623042"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09334"
                           xFract="0.24802607"
                           y3="0.01251"
                           yFract="0.00148223"
                           z3="4.22727"
                           zFract="0.19024617"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.42155"
                           xFract="0.99781398"
                           y3="-0.02981"
                           yFract="-0.00353199"
                           z3="6.38224"
                           zFract="0.28722952"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00527"
                           xFract="0.00062441"
                           y3="2.08992"
                           yFract="0.24762085"
                           z3="4.20242"
                           zFract="0.18912781"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.13908"
                           xFract="0.72737915"
                           y3="4.22907"
                           yFract="0.50107464"
                           z3="8.34806"
                           zFract="0.37570027"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22255"
                           xFract="0.50030213"
                           y3="2.0819"
                           yFract="0.24667062"
                           z3="8.53136"
                           zFract="0.38394959"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23168"
                           xFract="0.50138389"
                           y3="8.42737"
                           yFract="0.99850355"
                           z3="6.38474"
                           zFract="0.28734203"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21823"
                           xFract="0.49979028"
                           y3="2.09371"
                           yFract="0.24806991"
                           z3="4.25591"
                           zFract="0.1915351"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10719"
                           xFract="0.24966706"
                           y3="6.34049"
                           yFract="0.75124289"
                           z3="6.39374"
                           zFract="0.28774707"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01669"
                           xFract="0.00197749"
                           y3="1.93514"
                           yFract="0.22928199"
                           z3="8.4254"
                           zFract="0.37918092"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00219"
                           xFract="-0.00025948"
                           y3="6.35635"
                           yFract="0.75312204"
                           z3="4.2281"
                           zFract="0.19028353"/>
                     <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="0.00949"
                           xFract="0.00112441"
                           y3="2.15259"
                           yFract="0.25504621"
                           z3="6.32763"
                           zFract="0.28477183"/>
                     <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="2.08605"
                           xFract="0.24716232"
                           y3="0.03593"
                           yFract="0.00425711"
                           z3="6.37835"
                           zFract="0.28705446"/>
                     <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="8.27652"
                           xFract="0.98063033"
                           y3="0.02077"
                           yFract="0.0024609"
                           z3="4.16766"
                           zFract="0.18756346"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01925"
                           xFract="-0.00228081"
                           y3="8.36937"
                           yFract="0.99163152"
                           z3="8.73113"
                           zFract="0.39294014"/>
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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="0.25999289"
                           y3="2.13581"
                           yFract="0.25305806"
                           z3="4.21147"
                           zFract="0.1895351"/>
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                           xFract="0.2454846"
                           y3="2.10885"
                           yFract="0.24986374"
                           z3="8.4799"
                           zFract="0.38163366"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50054147"
                           y3="2.1381"
                           yFract="0.25332938"
                           z3="6.38288"
                           zFract="0.28725833"/>
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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="0.75128436"
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                           yFract="0.0059846"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           y3="8.38037"
                           yFract="0.99293483"
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                           xFract="0.50275237"
                           y3="8.4287"
                           yFract="0.99866114"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.73955806"
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                           yFract="0.25134716"
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                           xFract="0.75851066"
                           y3="2.12473"
                           yFract="0.25174526"
                           z3="8.47296"
                           zFract="0.38132133"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00769431"
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                           yFract="0.74039929"
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                           zFract="0.28657966"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.05429"
                           xFract="0.24339929"
                           y3="4.16704"
                           yFract="0.49372512"
                           z3="6.35945"
                           zFract="0.28620387"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.18">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="-0.00657109"
                           y3="4.27398"
                           yFract="0.50639573"
                           z3="9.63697"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.74885308"
                           y3="8.43642"
                           yFract="0.99957583"
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                           zFract="0.18853915"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           xFract="0.75499052"
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                           yFract="0.99596564"
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                           y3="2.1100"
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                           y3="8.41907"
                           yFract="0.99752014"
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                           zFract="0.38111836"/>
                     <atom elementType="Ni"
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                           xFract="0.50122512"
                           y3="6.34241"
                           yFract="0.75147038"
                           z3="8.43959"
                           zFract="0.37981953"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00142891"
                           y3="6.4610"
                           yFract="0.76552133"
                           z3="8.43049"
                           zFract="0.37940999"/>
                     <atom elementType="Ni"
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                           xFract="0.25055332"
                           y3="4.22362"
                           yFract="0.50042891"
                           z3="4.21973"
                           zFract="0.18990684"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.11067"
                           xFract="0.25007938"
                           y3="2.09315"
                           yFract="0.24800355"
                           z3="6.32044"
                           zFract="0.28444824"/>
                     <atom elementType="Mg"
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                           xFract="0.75042773"
                           y3="4.20902"
                           yFract="0.49869905"
                           z3="4.18909"
                           zFract="0.1885279"/>
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                           x3="2.23545"
                           xFract="0.26486374"
                           y3="4.23819"
                           yFract="0.50215521"
                           z3="8.42319"
                           zFract="0.37908146"/>
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                           xFract="0.75168602"
                           y3="2.08489"
                           yFract="0.24702488"
                           z3="6.3315"
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                           xFract="0.00030924"
                           y3="4.21187"
                           yFract="0.49903673"
                           z3="6.25136"
                           zFract="0.28133933"/>
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                           xFract="0.49933057"
                           y3="6.33625"
                           yFract="0.75074052"
                           z3="4.21375"
                           zFract="0.18963771"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50059953"
                           y3="4.21619"
                           yFract="0.49954858"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="6.3338"
                           yFract="0.75045024"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24802844"
                           y3="0.01251"
                           yFract="0.00148223"
                           z3="4.22773"
                           zFract="0.19026688"/>
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                           xFract="0.99784123"
                           y3="-0.02994"
                           yFract="-0.00354739"
                           z3="6.38267"
                           zFract="0.28724887"/>
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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="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00062085"
                           y3="2.09011"
                           yFract="0.24764336"
                           z3="4.20222"
                           zFract="0.18911881"/>
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                           xFract="0.72731991"
                           y3="4.22953"
                           yFract="0.50112915"
                           z3="8.34828"
                           zFract="0.37571017"/>
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                           xFract="0.5002891"
                           y3="2.08319"
                           yFract="0.24682346"
                           z3="8.5320"
                           zFract="0.3839784"/>
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                           y3="8.42752"
                           yFract="0.99852133"
                           z3="6.38529"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.0000"
                           y3="6.3300"
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                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
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                     <bond atomRefs2="a41 a67" 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.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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                           id="a1"
                           x3="-0.06541"
                           xFract="-0.00775"
                           y3="4.27349"
                           yFract="0.50633768"
                           z3="9.65444"
                           zFract="0.43449325"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32066"
                           xFract="0.74889336"
                           y3="8.43531"
                           yFract="0.99944431"
                           z3="4.19071"
                           zFract="0.18860081"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37699"
                           xFract="0.75556754"
                           y3="8.40501"
                           yFract="0.99585427"
                           z3="8.45343"
                           zFract="0.38044239"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10297"
                           xFract="0.24916706"
                           y3="8.41777"
                           yFract="0.99736611"
                           z3="8.47142"
                           zFract="0.38125203"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23124"
                           xFract="0.50133175"
                           y3="6.33685"
                           yFract="0.75081161"
                           z3="8.43888"
                           zFract="0.37978758"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0124"
                           xFract="0.00146919"
                           y3="6.45822"
                           yFract="0.76519194"
                           z3="8.43943"
                           zFract="0.37981233"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11473"
                           xFract="0.25056043"
                           y3="4.22285"
                           yFract="0.50033768"
                           z3="4.22035"
                           zFract="0.18993474"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11235"
                           xFract="0.25027844"
                           y3="2.09415"
                           yFract="0.24812204"
                           z3="6.32033"
                           zFract="0.28444329"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33396"
                           xFract="0.75046919"
                           y3="4.20853"
                           yFract="0.498641"
                           z3="4.1867"
                           zFract="0.18842034"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.22731"
                           xFract="0.26389929"
                           y3="4.24071"
                           yFract="0.50245379"
                           z3="8.43206"
                           zFract="0.37948065"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34456"
                           xFract="0.75172512"
                           y3="2.08507"
                           yFract="0.24704621"
                           z3="6.32981"
                           zFract="0.28486994"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00528"
                           xFract="0.00062559"
                           y3="4.20833"
                           yFract="0.4986173"
                           z3="6.24307"
                           zFract="0.28096625"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21433"
                           xFract="0.4993282"
                           y3="6.33573"
                           yFract="0.75067891"
                           z3="4.21488"
                           zFract="0.18968857"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22047"
                           xFract="0.50005569"
                           y3="4.21559"
                           yFract="0.49947749"
                           z3="6.31317"
                           zFract="0.28412106"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33493"
                           xFract="0.75058412"
                           y3="6.3351"
                           yFract="0.75060427"
                           z3="6.36015"
                           zFract="0.28623537"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09239"
                           xFract="0.24791351"
                           y3="0.0117"
                           yFract="0.00138626"
                           z3="4.23013"
                           zFract="0.19037489"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.42345"
                           xFract="0.9980391"
                           y3="-0.02879"
                           yFract="-0.00341114"
                           z3="6.38521"
                           zFract="0.28736319"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00504"
                           xFract="0.00059716"
                           y3="2.08903"
                           yFract="0.2475154"
                           z3="4.2027"
                           zFract="0.18914041"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.13939"
                           xFract="0.72741588"
                           y3="4.23208"
                           yFract="0.50143128"
                           z3="8.3481"
                           zFract="0.37570207"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22145"
                           xFract="0.5001718"
                           y3="2.08468"
                           yFract="0.2470"
                           z3="8.53398"
                           zFract="0.38406751"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23298"
                           xFract="0.50153791"
                           y3="8.42781"
                           yFract="0.99855569"
                           z3="6.39351"
                           zFract="0.28773672"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21865"
                           xFract="0.49984005"
                           y3="2.09479"
                           yFract="0.24819787"
                           z3="4.25546"
                           zFract="0.19151485"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10802"
                           xFract="0.2497654"
                           y3="6.33826"
                           yFract="0.75097867"
                           z3="6.39405"
                           zFract="0.28776103"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01759"
                           xFract="0.00208412"
                           y3="1.93502"
                           yFract="0.22926777"
                           z3="8.43164"
                           zFract="0.37946175"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00198"
                           xFract="-0.0002346"
                           y3="6.35357"
                           yFract="0.75279265"
                           z3="4.22913"
                           zFract="0.19032988"/>
                     <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="0.0101"
                           xFract="0.00119668"
                           y3="2.14801"
                           yFract="0.25450355"
                           z3="6.33239"
                           zFract="0.28498605"/>
                     <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="2.07776"
                           xFract="0.24618009"
                           y3="0.03232"
                           yFract="0.00382938"
                           z3="6.38355"
                           zFract="0.28728848"/>
                     <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="8.27838"
                           xFract="0.98085071"
                           y3="0.02151"
                           yFract="0.00254858"
                           z3="4.16269"
                           zFract="0.18733978"/>
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                           id="a48"
                           x3="-0.02764"
                           xFract="-0.00327488"
                           y3="8.36524"
                           yFract="0.99114218"
                           z3="8.74873"
                           zFract="0.39373222"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26012915"
                           y3="2.13298"
                           yFract="0.25272275"
                           z3="4.21075"
                           zFract="0.1895027"/>
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                           xFract="0.2451327"
                           y3="2.10463"
                           yFract="0.24936374"
                           z3="8.47503"
                           zFract="0.38141449"/>
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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="4.22686"
                           xFract="0.5008128"
                           y3="2.13598"
                           yFract="0.2530782"
                           z3="6.38194"
                           zFract="0.28721602"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75230806"
                           y3="0.04918"
                           yFract="0.00582701"
                           z3="6.29876"
                           zFract="0.28347255"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51398223"
                           y3="8.37961"
                           yFract="0.99284479"
                           z3="4.24124"
                           zFract="0.19087489"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.07326"
                           xFract="-0.00868009"
                           y3="4.27311"
                           yFract="0.50629265"
                           z3="9.66822"
                           zFract="0.43511341"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32093"
                           xFract="0.74892536"
                           y3="8.43444"
                           yFract="0.99934123"
                           z3="4.19179"
                           zFract="0.18864941"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.38083"
                           xFract="0.75602251"
                           y3="8.40428"
                           yFract="0.99576777"
                           z3="8.45418"
                           zFract="0.38047615"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09919"
                           xFract="0.24871919"
                           y3="8.41675"
                           yFract="0.99724526"
                           z3="8.47376"
                           zFract="0.38135734"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23194"
                           xFract="0.50141469"
                           y3="6.33246"
                           yFract="0.75029147"
                           z3="8.43833"
                           zFract="0.37976283"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01266"
                           xFract="0.0015"
                           y3="6.45602"
                           yFract="0.76493128"
                           z3="8.44649"
                           zFract="0.38013006"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11478"
                           xFract="0.25056635"
                           y3="4.22225"
                           yFract="0.50026659"
                           z3="4.22083"
                           zFract="0.18995635"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11368"
                           xFract="0.25043602"
                           y3="2.09494"
                           yFract="0.24821564"
                           z3="6.32025"
                           zFract="0.28443969"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33423"
                           xFract="0.75050118"
                           y3="4.20814"
                           yFract="0.49859479"
                           z3="4.18481"
                           zFract="0.18833528"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.2209"
                           xFract="0.26313981"
                           y3="4.24269"
                           yFract="0.50268839"
                           z3="8.43907"
                           zFract="0.37979613"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34481"
                           xFract="0.75175474"
                           y3="2.0852"
                           yFract="0.24706161"
                           z3="6.32847"
                           zFract="0.28480963"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00738"
                           xFract="0.00087441"
                           y3="4.20553"
                           yFract="0.49828555"
                           z3="6.23652"
                           zFract="0.28067147"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21432"
                           xFract="0.49932701"
                           y3="6.33532"
                           yFract="0.75063033"
                           z3="4.21577"
                           zFract="0.18972862"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21684"
                           xFract="0.49962559"
                           y3="4.21511"
                           yFract="0.49942062"
                           z3="6.31246"
                           zFract="0.28408911"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33434"
                           xFract="0.75051422"
                           y3="6.33612"
                           yFract="0.75072512"
                           z3="6.3600"
                           zFract="0.28622862"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09162"
                           xFract="0.24782227"
                           y3="0.01106"
                           yFract="0.00131043"
                           z3="4.23202"
                           zFract="0.19045995"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.42478"
                           xFract="0.99819668"
                           y3="-0.02789"
                           yFract="-0.0033045"
                           z3="6.38721"
                           zFract="0.2874532"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00488"
                           xFract="0.0005782"
                           y3="2.08818"
                           yFract="0.24741469"
                           z3="4.20308"
                           zFract="0.18915752"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.14003"
                           xFract="0.72749171"
                           y3="4.2341"
                           yFract="0.50167062"
                           z3="8.34796"
                           zFract="0.37569577"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22068"
                           xFract="0.50008057"
                           y3="2.08586"
                           yFract="0.24713981"
                           z3="8.53555"
                           zFract="0.38413816"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23395"
                           xFract="0.50165284"
                           y3="8.42804"
                           yFract="0.99858294"
                           z3="6.4000"
                           zFract="0.2880288"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21895"
                           xFract="0.49987559"
                           y3="2.09563"
                           yFract="0.24829739"
                           z3="4.25501"
                           zFract="0.1914946"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10832"
                           xFract="0.24980095"
                           y3="6.33645"
                           yFract="0.75076422"
                           z3="6.39418"
                           zFract="0.28776688"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01832"
                           xFract="0.00217062"
                           y3="1.93513"
                           yFract="0.22928081"
                           z3="8.43569"
                           zFract="0.37964401"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00177"
                           xFract="-0.00020972"
                           y3="6.35193"
                           yFract="0.75259834"
                           z3="4.22991"
                           zFract="0.19036499"/>
                     <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="0.01047"
                           xFract="0.00124052"
                           y3="2.14449"
                           yFract="0.25408649"
                           z3="6.3357"
                           zFract="0.28513501"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.07207"
                           xFract="0.24550592"
                           y3="0.02969"
                           yFract="0.00351777"
                           z3="6.38706"
                           zFract="0.28744644"/>
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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="8.27979"
                           xFract="0.98101777"
                           y3="0.02207"
                           yFract="0.00261493"
                           z3="4.15942"
                           zFract="0.18719262"/>
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                           id="a48"
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                           xFract="-0.00395142"
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                           yFract="0.99081043"
                           z3="8.76099"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="-0.07565"
                           xFract="-0.00896327"
                           y3="4.27299"
                           yFract="0.50627844"
                           z3="9.66694"
                           zFract="0.43505581"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32039"
                           xFract="0.74886137"
                           y3="8.43357"
                           yFract="0.99923815"
                           z3="4.19217"
                           zFract="0.18866652"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.38101"
                           xFract="0.75604384"
                           y3="8.4046"
                           yFract="0.99580569"
                           z3="8.45404"
                           zFract="0.38046985"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09873"
                           xFract="0.24866469"
                           y3="8.41649"
                           yFract="0.99721445"
                           z3="8.47432"
                           zFract="0.38138254"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23219"
                           xFract="0.50144431"
                           y3="6.33249"
                           yFract="0.75029502"
                           z3="8.43788"
                           zFract="0.37974257"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01346"
                           xFract="0.00159479"
                           y3="6.45422"
                           yFract="0.76471801"
                           z3="8.44988"
                           zFract="0.38028263"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11616"
                           xFract="0.25072986"
                           y3="4.22205"
                           yFract="0.50024289"
                           z3="4.22191"
                           zFract="0.19000495"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1133"
                           xFract="0.250391"
                           y3="2.09547"
                           yFract="0.24827844"
                           z3="6.32134"
                           zFract="0.28448875"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33339"
                           xFract="0.75040166"
                           y3="4.20784"
                           yFract="0.49855924"
                           z3="4.18513"
                           zFract="0.18834968"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.21841"
                           xFract="0.26284479"
                           y3="4.24317"
                           yFract="0.50274526"
                           z3="8.44207"
                           zFract="0.37993114"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34585"
                           xFract="0.75187796"
                           y3="2.08578"
                           yFract="0.24713033"
                           z3="6.32822"
                           zFract="0.28479838"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00799"
                           xFract="0.00094668"
                           y3="4.20432"
                           yFract="0.49814218"
                           z3="6.23603"
                           zFract="0.28064941"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21414"
                           xFract="0.49930569"
                           y3="6.33574"
                           yFract="0.75068009"
                           z3="4.21603"
                           zFract="0.18974032"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21517"
                           xFract="0.49942773"
                           y3="4.21436"
                           yFract="0.49933175"
                           z3="6.31275"
                           zFract="0.28410216"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.33489"
                           xFract="0.75057938"
                           y3="6.33584"
                           yFract="0.75069194"
                           z3="6.35885"
                           zFract="0.28617687"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09103"
                           xFract="0.24775237"
                           y3="0.01043"
                           yFract="0.00123578"
                           z3="4.23289"
                           zFract="0.1904991"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.42595"
                           xFract="0.99833531"
                           y3="-0.02692"
                           yFract="-0.00318957"
                           z3="6.38776"
                           zFract="0.28747795"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00499"
                           xFract="0.00059123"
                           y3="2.08603"
                           yFract="0.24715995"
                           z3="4.20391"
                           zFract="0.18919487"/>
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                           id="a32"
                           x3="6.14046"
                           xFract="0.72754265"
                           y3="4.23367"
                           yFract="0.50161967"
                           z3="8.34732"
                           zFract="0.37566697"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22025"
                           xFract="0.50002962"
                           y3="2.08459"
                           yFract="0.24698934"
                           z3="8.53521"
                           zFract="0.38412286"/>
                     <atom elementType="Zn"
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                           x3="4.2345"
                           xFract="0.50171801"
                           y3="8.42786"
                           yFract="0.99856161"
                           z3="6.40312"
                           zFract="0.28816922"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21898"
                           xFract="0.49987915"
                           y3="2.09559"
                           yFract="0.24829265"
                           z3="4.25454"
                           zFract="0.19147345"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10827"
                           xFract="0.24979502"
                           y3="6.33495"
                           yFract="0.75058649"
                           z3="6.39407"
                           zFract="0.28776193"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0188"
                           xFract="0.00222749"
                           y3="1.93534"
                           yFract="0.22930569"
                           z3="8.43716"
                           zFract="0.37971017"/>
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                           id="a41"
                           x3="-0.0014"
                           xFract="-0.00016588"
                           y3="6.35277"
                           yFract="0.75269787"
                           z3="4.23047"
                           zFract="0.19039019"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0107"
                           xFract="0.00126777"
                           y3="2.14241"
                           yFract="0.25384005"
                           z3="6.33643"
                           zFract="0.28516787"/>
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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="2.06944"
                           xFract="0.24519431"
                           y3="0.02859"
                           yFract="0.00338744"
                           z3="6.38903"
                           zFract="0.2875351"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.07773"
                           xFract="-0.00920972"
                           y3="4.27261"
                           yFract="0.50623341"
                           z3="9.67312"
                           zFract="0.43533393"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31983"
                           xFract="0.74879502"
                           y3="8.43308"
                           yFract="0.99918009"
                           z3="4.19215"
                           zFract="0.18866562"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37974"
                           xFract="0.75589336"
                           y3="8.40524"
                           yFract="0.99588152"
                           z3="8.45361"
                           zFract="0.3804505"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0997"
                           xFract="0.24877962"
                           y3="8.41664"
                           yFract="0.99723223"
                           z3="8.47399"
                           zFract="0.38136769"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2322"
                           xFract="0.5014455"
                           y3="6.33427"
                           yFract="0.75050592"
                           z3="8.43772"
                           zFract="0.37973537"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01417"
                           xFract="0.00167891"
                           y3="6.45345"
                           yFract="0.76462678"
                           z3="8.45066"
                           zFract="0.38031773"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11743"
                           xFract="0.25088033"
                           y3="4.22204"
                           yFract="0.50024171"
                           z3="4.22268"
                           zFract="0.1900396"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11245"
                           xFract="0.25029028"
                           y3="2.09549"
                           yFract="0.24828081"
                           z3="6.32254"
                           zFract="0.28454275"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33243"
                           xFract="0.75028791"
                           y3="4.20768"
                           yFract="0.49854028"
                           z3="4.18626"
                           zFract="0.18840054"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.21866"
                           xFract="0.26287441"
                           y3="4.24279"
                           yFract="0.50270024"
                           z3="8.44253"
                           zFract="0.37995185"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34674"
                           xFract="0.75198341"
                           y3="2.08622"
                           yFract="0.24718246"
                           z3="6.32859"
                           zFract="0.28481503"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00753"
                           xFract="0.00089218"
                           y3="4.20441"
                           yFract="0.49815284"
                           z3="6.23816"
                           zFract="0.28074527"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21401"
                           xFract="0.49929028"
                           y3="6.33637"
                           yFract="0.75075474"
                           z3="4.2159"
                           zFract="0.18973447"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21511"
                           xFract="0.49942062"
                           y3="4.21379"
                           yFract="0.49926422"
                           z3="6.31349"
                           zFract="0.28413546"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33573"
                           xFract="0.75067891"
                           y3="6.33506"
                           yFract="0.75059953"
                           z3="6.35783"
                           zFract="0.28613096"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09083"
                           xFract="0.24772867"
                           y3="0.01008"
                           yFract="0.00119431"
                           z3="4.23299"
                           zFract="0.1905036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.42666"
                           xFract="0.99841943"
                           y3="-0.02637"
                           yFract="-0.00312441"
                           z3="6.38754"
                           zFract="0.28746805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00519"
                           xFract="0.00061493"
                           y3="2.08424"
                           yFract="0.24694787"
                           z3="4.20453"
                           zFract="0.18922277"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.1404"
                           xFract="0.72753555"
                           y3="4.23229"
                           yFract="0.50145616"
                           z3="8.34689"
                           zFract="0.37564761"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22015"
                           xFract="0.50001777"
                           y3="2.08304"
                           yFract="0.24680569"
                           z3="8.53421"
                           zFract="0.38407786"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23467"
                           xFract="0.50173815"
                           y3="8.42758"
                           yFract="0.99852844"
                           z3="6.40325"
                           zFract="0.28817507"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2189"
                           xFract="0.49986967"
                           y3="2.09507"
                           yFract="0.24823104"
                           z3="4.25428"
                           zFract="0.19146175"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1082"
                           xFract="0.24978673"
                           y3="6.33426"
                           yFract="0.75050474"
                           z3="6.39398"
                           zFract="0.28775788"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0189"
                           xFract="0.00223934"
                           y3="1.93529"
                           yFract="0.22929976"
                           z3="8.43721"
                           zFract="0.37971242"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00111"
                           xFract="-0.00013152"
                           y3="6.35428"
                           yFract="0.75287678"
                           z3="4.23071"
                           zFract="0.19040099"/>
                     <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="0.01082"
                           xFract="0.00128199"
                           y3="2.14212"
                           yFract="0.25380569"
                           z3="6.33585"
                           zFract="0.28514176"/>
                     <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="2.06921"
                           xFract="0.24516706"
                           y3="0.0287"
                           yFract="0.00340047"
                           z3="6.38946"
                           zFract="0.28755446"/>
                     <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="8.28142"
                           xFract="0.9812109"
                           y3="0.02206"
                           yFract="0.00261374"
                           z3="4.15941"
                           zFract="0.18719217"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.03602"
                           xFract="-0.00426777"
                           y3="8.36001"
                           yFract="0.99052251"
                           z3="8.77187"
                           zFract="0.39477363"/>
                     <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="2.19663"
                           xFract="0.26026422"
                           y3="2.13096"
                           yFract="0.25248341"
                           z3="4.21081"
                           zFract="0.1895054"/>
                     <atom elementType="O"
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                           xFract="0.24460664"
                           y3="2.0994"
                           yFract="0.24874408"
                           z3="8.47502"
                           zFract="0.38141404"/>
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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="0.50095498"
                           y3="2.13358"
                           yFract="0.25279384"
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                           zFract="0.28718227"/>
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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="0.75360427"
                           y3="0.04831"
                           yFract="0.00572393"
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                           zFract="0.2840117"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51374289"
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                           yFract="0.99277844"
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                           xFract="0.5049846"
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                           yFract="0.99969313"
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                           zFract="0.38238794"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.73951896"
                           y3="2.11313"
                           yFract="0.25037085"
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                           zFract="0.18829703"/>
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                           xFract="0.75982938"
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                           yFract="0.25380806"
                           z3="8.46525"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00765403"
                           y3="6.25148"
                           yFract="0.74069668"
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                           zFract="0.28695545"/>
                     <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"/>
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                           id="a65"
                           x3="2.05544"
                           xFract="0.24353555"
                           y3="4.16599"
                           yFract="0.49360071"
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                           zFract="0.28727948"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           yFract="0.49805924"
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                           xFract="0.01631872"
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                           yFract="0.51020853"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.26">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="-0.01018483"
                           y3="4.27135"
                           yFract="0.50608412"
                           z3="9.69058"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.74854265"
                           y3="8.43086"
                           yFract="0.99891706"
                           z3="4.19239"
                           zFract="0.18867642"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.75545972"
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                           yFract="0.996141"
                           z3="8.45222"
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                           xFract="0.7500"
                           y3="2.1100"
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                           xFract="0.24908057"
                           y3="8.41687"
                           yFract="0.99725948"
                           z3="8.47346"
                           zFract="0.38134383"/>
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                           xFract="0.50147275"
                           y3="6.33964"
                           yFract="0.75114218"
                           z3="8.43686"
                           zFract="0.37969667"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00200948"
                           y3="6.4496"
                           yFract="0.76417062"
                           z3="8.45585"
                           zFract="0.38055131"/>
                     <atom elementType="Ni"
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                           xFract="0.25147156"
                           y3="4.22185"
                           yFract="0.50021919"
                           z3="4.22591"
                           zFract="0.19018497"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.10957"
                           xFract="0.24994905"
                           y3="2.09601"
                           yFract="0.24834242"
                           z3="6.32708"
                           zFract="0.28474707"/>
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                           xFract="0.74986256"
                           y3="4.20696"
                           yFract="0.49845498"
                           z3="4.18991"
                           zFract="0.18856481"/>
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                           x3="2.21733"
                           xFract="0.26271682"
                           y3="4.24206"
                           yFract="0.50261374"
                           z3="8.44644"
                           zFract="0.38012781"/>
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                           xFract="0.75240403"
                           y3="2.08801"
                           yFract="0.24739455"
                           z3="6.32947"
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                           xFract="0.00078791"
                           y3="4.20365"
                           yFract="0.4980628"
                           z3="6.24413"
                           zFract="0.28101395"/>
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                           xFract="0.49922393"
                           y3="6.3386"
                           yFract="0.75101896"
                           z3="4.21574"
                           zFract="0.18972727"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49922986"
                           y3="4.21146"
                           yFract="0.49898815"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           y3="6.33248"
                           yFract="0.75029384"
                           z3="6.3538"
                           zFract="0.28594959"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24759834"
                           y3="0.00849"
                           yFract="0.00100592"
                           z3="4.23404"
                           zFract="0.19055086"/>
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                           xFract="0.99878673"
                           y3="-0.02392"
                           yFract="-0.00283412"
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                           zFract="0.2874595"/>
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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="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00070024"
                           y3="2.07703"
                           yFract="0.2460936"
                           z3="4.20708"
                           zFract="0.18933753"/>
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                           xFract="0.72755569"
                           y3="4.2278"
                           yFract="0.50092417"
                           z3="8.34505"
                           zFract="0.37556481"/>
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                           xFract="0.49994076"
                           y3="2.07732"
                           yFract="0.24612796"
                           z3="8.53091"
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                           y3="8.42659"
                           yFract="0.99841114"
                           z3="6.40627"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
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                     <bond atomRefs2="a41 a67" 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.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.09136"
                           xFract="-0.01082464"
                           y3="4.27019"
                           yFract="0.50594668"
                           z3="9.70373"
                           zFract="0.43671152"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31871"
                           xFract="0.74866232"
                           y3="8.43048"
                           yFract="0.99887204"
                           z3="4.19322"
                           zFract="0.18871377"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37651"
                           xFract="0.75551066"
                           y3="8.40783"
                           yFract="0.99618839"
                           z3="8.45208"
                           zFract="0.38038164"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10214"
                           xFract="0.24906872"
                           y3="8.41669"
                           yFract="0.99723815"
                           z3="8.4742"
                           zFract="0.38137714"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23342"
                           xFract="0.50159005"
                           y3="6.3416"
                           yFract="0.75137441"
                           z3="8.43659"
                           zFract="0.37968452"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01789"
                           xFract="0.00211967"
                           y3="6.44986"
                           yFract="0.76420142"
                           z3="8.4605"
                           zFract="0.38076058"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12309"
                           xFract="0.25155095"
                           y3="4.22124"
                           yFract="0.50014692"
                           z3="4.22704"
                           zFract="0.19023582"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10822"
                           xFract="0.2497891"
                           y3="2.09525"
                           yFract="0.24825237"
                           z3="6.32947"
                           zFract="0.28485464"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32779"
                           xFract="0.74973815"
                           y3="4.20645"
                           yFract="0.49839455"
                           z3="4.1913"
                           zFract="0.18862736"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.2192"
                           xFract="0.26293839"
                           y3="4.24146"
                           yFract="0.50254265"
                           z3="8.45035"
                           zFract="0.38030378"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35159"
                           xFract="0.75255806"
                           y3="2.08812"
                           yFract="0.24740758"
                           z3="6.3301"
                           zFract="0.28488299"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00508"
                           xFract="0.0006019"
                           y3="4.20449"
                           yFract="0.49816232"
                           z3="6.24583"
                           zFract="0.28109046"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21333"
                           xFract="0.49920972"
                           y3="6.33944"
                           yFract="0.75111848"
                           z3="4.21553"
                           zFract="0.18971782"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21367"
                           xFract="0.49925"
                           y3="4.21042"
                           yFract="0.49886493"
                           z3="6.31871"
                           zFract="0.28437039"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34037"
                           xFract="0.75122867"
                           y3="6.33038"
                           yFract="0.75004502"
                           z3="6.35273"
                           zFract="0.28590144"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08981"
                           xFract="0.24760782"
                           y3="0.0081"
                           yFract="0.00095972"
                           z3="4.23461"
                           zFract="0.19057651"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.43202"
                           xFract="0.9990545"
                           y3="-0.02312"
                           yFract="-0.00273934"
                           z3="6.38822"
                           zFract="0.28749865"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00667"
                           xFract="0.00079028"
                           y3="2.07476"
                           yFract="0.24582464"
                           z3="4.20796"
                           zFract="0.18937714"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.1386"
                           xFract="0.72732227"
                           y3="4.22564"
                           yFract="0.50066825"
                           z3="8.34536"
                           zFract="0.37557876"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21903"
                           xFract="0.49988507"
                           y3="2.07654"
                           yFract="0.24603555"
                           z3="8.5293"
                           zFract="0.38385689"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23653"
                           xFract="0.50195853"
                           y3="8.42552"
                           yFract="0.99828436"
                           z3="6.40455"
                           zFract="0.28823357"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2187"
                           xFract="0.49984597"
                           y3="2.09168"
                           yFract="0.24782938"
                           z3="4.25282"
                           zFract="0.19139604"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10787"
                           xFract="0.24974763"
                           y3="6.32951"
                           yFract="0.74994194"
                           z3="6.39422"
                           zFract="0.28776868"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01915"
                           xFract="0.00226896"
                           y3="1.93193"
                           yFract="0.22890166"
                           z3="8.44121"
                           zFract="0.37989244"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00086"
                           xFract="0.0001019"
                           y3="6.36099"
                           yFract="0.7536718"
                           z3="4.23289"
                           zFract="0.1904991"/>
                     <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="0.01191"
                           xFract="0.00141114"
                           y3="2.13986"
                           yFract="0.25353791"
                           z3="6.33514"
                           zFract="0.28510981"/>
                     <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="2.06534"
                           xFract="0.24470853"
                           y3="0.02792"
                           yFract="0.00330806"
                           z3="6.39464"
                           zFract="0.28778758"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.28479"
                           xFract="0.98161019"
                           y3="0.01947"
                           yFract="0.00230687"
                           z3="4.16164"
                           zFract="0.18729253"/>
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                           id="a48"
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                           xFract="-0.00480332"
                           y3="8.35479"
                           yFract="0.98990403"
                           z3="8.79713"
                           zFract="0.39591044"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26028791"
                           y3="2.13283"
                           yFract="0.25270498"
                           z3="4.21423"
                           zFract="0.18965932"/>
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                           x3="2.05917"
                           xFract="0.24397749"
                           y3="2.09487"
                           yFract="0.24820735"
                           z3="8.48695"
                           zFract="0.38195095"/>
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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="0.50064455"
                           y3="2.13112"
                           yFract="0.25250237"
                           z3="6.38251"
                           zFract="0.28724167"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75493839"
                           y3="0.05097"
                           yFract="0.0060391"
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                           zFract="0.28453375"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51370379"
                           y3="8.37918"
                           yFract="0.99279384"
                           z3="4.25994"
                           zFract="0.19171647"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.09616"
                           xFract="-0.01139336"
                           y3="4.26882"
                           yFract="0.50578436"
                           z3="9.71645"
                           zFract="0.43728398"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32171"
                           xFract="0.74901777"
                           y3="8.43102"
                           yFract="0.99893602"
                           z3="4.19465"
                           zFract="0.18877813"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37945"
                           xFract="0.755859"
                           y3="8.40725"
                           yFract="0.99611967"
                           z3="8.45265"
                           zFract="0.38040729"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10052"
                           xFract="0.24887678"
                           y3="8.41621"
                           yFract="0.99718128"
                           z3="8.4760"
                           zFract="0.38145815"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2351"
                           xFract="0.5017891"
                           y3="6.34213"
                           yFract="0.7514372"
                           z3="8.43661"
                           zFract="0.37968542"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0180"
                           xFract="0.0021327"
                           y3="6.45245"
                           yFract="0.76450829"
                           z3="8.46623"
                           zFract="0.38101845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12139"
                           xFract="0.25134953"
                           y3="4.2202"
                           yFract="0.5000237"
                           z3="4.22731"
                           zFract="0.19024797"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10737"
                           xFract="0.24968839"
                           y3="2.09364"
                           yFract="0.24806161"
                           z3="6.33132"
                           zFract="0.28493789"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32797"
                           xFract="0.74975948"
                           y3="4.20593"
                           yFract="0.49833294"
                           z3="4.1917"
                           zFract="0.18864536"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.22319"
                           xFract="0.26341114"
                           y3="4.24078"
                           yFract="0.50246209"
                           z3="8.45539"
                           zFract="0.3805306"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35194"
                           xFract="0.75259953"
                           y3="2.0873"
                           yFract="0.24731043"
                           z3="6.33082"
                           zFract="0.28491539"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00274"
                           xFract="0.00032464"
                           y3="4.20647"
                           yFract="0.49839692"
                           z3="6.24556"
                           zFract="0.28107831"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21344"
                           xFract="0.49922275"
                           y3="6.33959"
                           yFract="0.75113626"
                           z3="4.21524"
                           zFract="0.18970477"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21492"
                           xFract="0.4993981"
                           y3="4.20989"
                           yFract="0.49880213"
                           z3="6.32241"
                           zFract="0.2845369"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34171"
                           xFract="0.75138744"
                           y3="6.32798"
                           yFract="0.74976066"
                           z3="6.35318"
                           zFract="0.28592169"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09062"
                           xFract="0.24770379"
                           y3="0.00831"
                           yFract="0.0009846"
                           z3="4.23507"
                           zFract="0.19059721"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.43442"
                           xFract="0.99933886"
                           y3="-0.02308"
                           yFract="-0.0027346"
                           z3="6.38997"
                           zFract="0.28757741"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00768"
                           xFract="0.00090995"
                           y3="2.07485"
                           yFract="0.24583531"
                           z3="4.20814"
                           zFract="0.18938524"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.1350"
                           xFract="0.72689573"
                           y3="4.22429"
                           yFract="0.50050829"
                           z3="8.34706"
                           zFract="0.37565527"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2185"
                           xFract="0.49982227"
                           y3="2.07836"
                           yFract="0.24625118"
                           z3="8.5283"
                           zFract="0.38381188"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23769"
                           xFract="0.50209597"
                           y3="8.42408"
                           yFract="0.99811374"
                           z3="6.39966"
                           zFract="0.2880135"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21881"
                           xFract="0.499859"
                           y3="2.0893"
                           yFract="0.24754739"
                           z3="4.25299"
                           zFract="0.19140369"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10788"
                           xFract="0.24974882"
                           y3="6.32882"
                           yFract="0.74986019"
                           z3="6.39575"
                           zFract="0.28783753"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01789"
                           xFract="0.00211967"
                           y3="1.92568"
                           yFract="0.22816114"
                           z3="8.44539"
                           zFract="0.38008056"/>
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                           id="a41"
                           x3="0.00164"
                           xFract="0.00019431"
                           y3="6.36053"
                           yFract="0.7536173"
                           z3="4.23407"
                           zFract="0.19055221"/>
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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="0.01258"
                           xFract="0.00149052"
                           y3="2.1421"
                           yFract="0.25380332"
                           z3="6.33665"
                           zFract="0.28517777"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24470024"
                           y3="0.0279"
                           yFract="0.00330569"
                           z3="6.3971"
                           zFract="0.28789829"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98165166"
                           y3="0.01573"
                           yFract="0.00186374"
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                           zFract="0.18731413"/>
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                           id="a48"
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                           xFract="-0.00503791"
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                           yFract="0.98976659"
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                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
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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="-0.01159716"
                           y3="4.26815"
                           yFract="0.50570498"
                           z3="9.72001"
                           zFract="0.43744419"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.32321"
                           xFract="0.7491955"
                           y3="8.43124"
                           yFract="0.99896209"
                           z3="4.19554"
                           zFract="0.18881818"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3812"
                           xFract="0.75606635"
                           y3="8.40677"
                           yFract="0.9960628"
                           z3="8.45303"
                           zFract="0.38042439"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09961"
                           xFract="0.24876896"
                           y3="8.4159"
                           yFract="0.99714455"
                           z3="8.47733"
                           zFract="0.381518"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23606"
                           xFract="0.50190284"
                           y3="6.34246"
                           yFract="0.7514763"
                           z3="8.43673"
                           zFract="0.37969082"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01803"
                           xFract="0.00213626"
                           y3="6.45369"
                           yFract="0.76465521"
                           z3="8.4698"
                           zFract="0.38117912"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12024"
                           xFract="0.25121327"
                           y3="4.21959"
                           yFract="0.49995142"
                           z3="4.22754"
                           zFract="0.19025833"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10686"
                           xFract="0.24962796"
                           y3="2.09291"
                           yFract="0.24797512"
                           z3="6.33247"
                           zFract="0.28498965"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32823"
                           xFract="0.74979028"
                           y3="4.2056"
                           yFract="0.49829384"
                           z3="4.19173"
                           zFract="0.18864671"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.22486"
                           xFract="0.263609"
                           y3="4.24039"
                           yFract="0.50241588"
                           z3="8.45843"
                           zFract="0.38066742"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3521"
                           xFract="0.75261848"
                           y3="2.08689"
                           yFract="0.24726185"
                           z3="6.33143"
                           zFract="0.28494284"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00159"
                           xFract="0.00018839"
                           y3="4.20756"
                           yFract="0.49852607"
                           z3="6.24543"
                           zFract="0.28107246"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21353"
                           xFract="0.49923341"
                           y3="6.33942"
                           yFract="0.75111611"
                           z3="4.21513"
                           zFract="0.18969982"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21565"
                           xFract="0.4994846"
                           y3="4.20968"
                           yFract="0.49877725"
                           z3="6.3245"
                           zFract="0.28463096"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34234"
                           xFract="0.75146209"
                           y3="6.32662"
                           yFract="0.74959953"
                           z3="6.35369"
                           zFract="0.28594464"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09114"
                           xFract="0.2477654"
                           y3="0.00846"
                           yFract="0.00100237"
                           z3="4.23533"
                           zFract="0.19060891"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.43582"
                           xFract="0.99950474"
                           y3="-0.02308"
                           yFract="-0.0027346"
                           z3="6.39099"
                           zFract="0.28762331"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00827"
                           xFract="0.00097986"
                           y3="2.07522"
                           yFract="0.24587915"
                           z3="4.20827"
                           zFract="0.18939109"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.13325"
                           xFract="0.72668839"
                           y3="4.22366"
                           yFract="0.50043365"
                           z3="8.34825"
                           zFract="0.37570882"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21817"
                           xFract="0.49978318"
                           y3="2.07935"
                           yFract="0.24636848"
                           z3="8.52795"
                           zFract="0.38379613"/>
                     <atom elementType="Zn"
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                           xFract="0.50218957"
                           y3="8.42318"
                           yFract="0.99800711"
                           z3="6.39692"
                           zFract="0.28789019"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.49986374"
                           y3="2.08802"
                           yFract="0.24739573"
                           z3="4.25322"
                           zFract="0.19141404"/>
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                           x3="2.10783"
                           xFract="0.24974289"
                           y3="6.32837"
                           yFract="0.74980687"
                           z3="6.39692"
                           zFract="0.28789019"/>
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                           x3="0.01721"
                           xFract="0.0020391"
                           y3="1.92217"
                           yFract="0.22774526"
                           z3="8.44804"
                           zFract="0.38019982"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00212"
                           xFract="0.00025118"
                           y3="6.35987"
                           yFract="0.7535391"
                           z3="4.23482"
                           zFract="0.19058596"/>
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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="0.01295"
                           xFract="0.00153436"
                           y3="2.14339"
                           yFract="0.25395616"
                           z3="6.33766"
                           zFract="0.28522322"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.24470379"
                           y3="0.02783"
                           yFract="0.00329739"
                           z3="6.39869"
                           zFract="0.28796985"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98170024"
                           y3="0.01345"
                           yFract="0.0015936"
                           z3="4.1623"
                           zFract="0.18732223"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" 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.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.09857"
                           xFract="-0.01167891"
                           y3="4.26782"
                           yFract="0.50566588"
                           z3="9.72174"
                           zFract="0.43752205"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32351"
                           xFract="0.74923104"
                           y3="8.43116"
                           yFract="0.99895261"
                           z3="4.19592"
                           zFract="0.18883528"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.38177"
                           xFract="0.75613389"
                           y3="8.4065"
                           yFract="0.99603081"
                           z3="8.45313"
                           zFract="0.38042889"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09941"
                           xFract="0.24874526"
                           y3="8.41576"
                           yFract="0.99712796"
                           z3="8.47814"
                           zFract="0.38155446"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2364"
                           xFract="0.50194313"
                           y3="6.34275"
                           yFract="0.75151066"
                           z3="8.43689"
                           zFract="0.37969802"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0181"
                           xFract="0.00214455"
                           y3="6.45369"
                           yFract="0.76465521"
                           z3="8.47161"
                           zFract="0.38126058"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11982"
                           xFract="0.25116351"
                           y3="4.21939"
                           yFract="0.49992773"
                           z3="4.22779"
                           zFract="0.19026958"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1066"
                           xFract="0.24959716"
                           y3="2.0929"
                           yFract="0.24797393"
                           z3="6.33313"
                           zFract="0.28501935"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32842"
                           xFract="0.7498128"
                           y3="4.20543"
                           yFract="0.4982737"
                           z3="4.19162"
                           zFract="0.18864176"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.22461"
                           xFract="0.26357938"
                           y3="4.24023"
                           yFract="0.50239692"
                           z3="8.45982"
                           zFract="0.38072997"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35221"
                           xFract="0.75263152"
                           y3="2.08689"
                           yFract="0.24726185"
                           z3="6.33192"
                           zFract="0.2849649"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00137"
                           xFract="0.00016232"
                           y3="4.20783"
                           yFract="0.49855806"
                           z3="6.24558"
                           zFract="0.28107921"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21357"
                           xFract="0.49923815"
                           y3="6.33912"
                           yFract="0.75108057"
                           z3="4.21516"
                           zFract="0.18970117"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21587"
                           xFract="0.49951066"
                           y3="4.20965"
                           yFract="0.4987737"
                           z3="6.32525"
                           zFract="0.28466472"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34247"
                           xFract="0.75147749"
                           y3="6.3261"
                           yFract="0.74953791"
                           z3="6.35404"
                           zFract="0.2859604"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09135"
                           xFract="0.24779028"
                           y3="0.00848"
                           yFract="0.00100474"
                           z3="4.23545"
                           zFract="0.19061431"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.43643"
                           xFract="0.99957701"
                           y3="-0.02302"
                           yFract="-0.00272749"
                           z3="6.39136"
                           zFract="0.28763996"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00852"
                           xFract="0.00100948"
                           y3="2.07551"
                           yFract="0.24591351"
                           z3="4.20844"
                           zFract="0.18939874"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.13305"
                           xFract="0.72666469"
                           y3="4.22349"
                           yFract="0.50041351"
                           z3="8.3489"
                           zFract="0.37573807"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2180"
                           xFract="0.49976303"
                           y3="2.07942"
                           yFract="0.24637678"
                           z3="8.52802"
                           zFract="0.38379928"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23891"
                           xFract="0.50224052"
                           y3="8.42278"
                           yFract="0.99795972"
                           z3="6.39619"
                           zFract="0.28785734"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21881"
                           xFract="0.499859"
                           y3="2.08766"
                           yFract="0.24735308"
                           z3="4.25345"
                           zFract="0.19142439"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10775"
                           xFract="0.24973341"
                           y3="6.32806"
                           yFract="0.74977014"
                           z3="6.39769"
                           zFract="0.28792484"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01706"
                           xFract="0.00202133"
                           y3="1.92106"
                           yFract="0.22761374"
                           z3="8.44931"
                           zFract="0.38025698"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00233"
                           xFract="0.00027607"
                           y3="6.35933"
                           yFract="0.75347512"
                           z3="4.23519"
                           zFract="0.19060261"/>
                     <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="0.01308"
                           xFract="0.00154976"
                           y3="2.14374"
                           yFract="0.25399763"
                           z3="6.33818"
                           zFract="0.28524662"/>
                     <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="2.06529"
                           xFract="0.24470261"
                           y3="0.02772"
                           yFract="0.00328436"
                           z3="6.39955"
                           zFract="0.28800855"/>
                     <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="8.28605"
                           xFract="0.98175948"
                           y3="0.01244"
                           yFract="0.00147393"
                           z3="4.1623"
                           zFract="0.18732223"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04419"
                           xFract="-0.00523578"
                           y3="8.35274"
                           yFract="0.98966114"
                           z3="8.81384"
                           zFract="0.39666247"/>
                     <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="2.19642"
                           xFract="0.26023934"
                           y3="2.13539"
                           yFract="0.25300829"
                           z3="4.21811"
                           zFract="0.18983393"/>
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                           xFract="0.24359005"
                           y3="2.09416"
                           yFract="0.24812322"
                           z3="8.49581"
                           zFract="0.38234968"/>
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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="0.5004455"
                           y3="2.12862"
                           yFract="0.25220616"
                           z3="6.38736"
                           zFract="0.28745995"/>
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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="0.75584834"
                           y3="0.05554"
                           yFract="0.00658057"
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                           zFract="0.2849964"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51327725"
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                           yFract="0.99278318"
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                           y3="8.43973"
                           yFract="0.99996801"
                           z3="8.50174"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.73954384"
                           y3="2.11175"
                           yFract="0.25020735"
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                           xFract="0.76122275"
                           y3="2.1588"
                           yFract="0.25578199"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00740284"
                           y3="6.25009"
                           yFract="0.74053199"
                           z3="6.4029"
                           zFract="0.28815932"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.0441"
                           xFract="0.24219194"
                           y3="4.16515"
                           yFract="0.49350118"
                           z3="6.39135"
                           zFract="0.28763951"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00283294"
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                           yFract="0.49831398"
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                           xFract="0.01633294"
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                           yFract="0.51183768"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <atom elementType="O"
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                           x3="2.12357"
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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.34">
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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="-0.01173341"
                           y3="4.26742"
                           yFract="0.50561848"
                           z3="9.72368"
                           zFract="0.43760936"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32302"
                           xFract="0.74917299"
                           y3="8.43071"
                           yFract="0.99889929"
                           z3="4.19627"
                           zFract="0.18885104"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.38187"
                           xFract="0.75614573"
                           y3="8.40614"
                           yFract="0.99598815"
                           z3="8.4531"
                           zFract="0.38042754"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09964"
                           xFract="0.24877251"
                           y3="8.41563"
                           yFract="0.99711256"
                           z3="8.47934"
                           zFract="0.38160846"/>
                     <atom elementType="Ni"
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                           x3="4.23655"
                           xFract="0.5019609"
                           y3="6.34334"
                           yFract="0.75158057"
                           z3="8.43727"
                           zFract="0.37971512"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.01829"
                           xFract="0.00216706"
                           y3="6.45255"
                           yFract="0.76452014"
                           z3="8.47379"
                           zFract="0.38135869"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1196"
                           xFract="0.25113744"
                           y3="4.21933"
                           yFract="0.49992062"
                           z3="4.22835"
                           zFract="0.19029478"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.10629"
                           xFract="0.24956043"
                           y3="2.09356"
                           yFract="0.24805213"
                           z3="6.33407"
                           zFract="0.28506166"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32874"
                           xFract="0.74985071"
                           y3="4.2052"
                           yFract="0.49824645"
                           z3="4.19125"
                           zFract="0.18862511"/>
                     <atom elementType="Mg"
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                           x3="2.22234"
                           xFract="0.26331043"
                           y3="4.24011"
                           yFract="0.5023827"
                           z3="8.4612"
                           zFract="0.38079208"/>
                     <atom elementType="Mg"
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                           x3="6.3524"
                           xFract="0.75265403"
                           y3="2.08726"
                           yFract="0.24730569"
                           z3="6.33281"
                           zFract="0.28500495"/>
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                           x3="0.00177"
                           xFract="0.00020972"
                           y3="4.20766"
                           yFract="0.49853791"
                           z3="6.24612"
                           zFract="0.28110351"/>
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                           xFract="0.49924171"
                           y3="6.33838"
                           yFract="0.75099289"
                           z3="4.21534"
                           zFract="0.18970927"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49950948"
                           y3="4.20974"
                           yFract="0.49878436"
                           z3="6.32559"
                           zFract="0.28468002"/>
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                           id="a24"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.75145379"
                           y3="6.32581"
                           yFract="0.74950355"
                           z3="6.35463"
                           zFract="0.28598695"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24780806"
                           y3="0.00844"
                           yFract="0.0010"
                           z3="4.23558"
                           zFract="0.19062016"/>
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                           id="a28"
                           x3="8.43699"
                           xFract="0.99964336"
                           y3="-0.02285"
                           yFract="-0.00270735"
                           z3="6.3915"
                           zFract="0.28764626"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00103199"
                           y3="2.07602"
                           yFract="0.24597393"
                           z3="4.20883"
                           zFract="0.18941629"/>
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                           x3="6.13406"
                           xFract="0.72678436"
                           y3="4.22356"
                           yFract="0.5004218"
                           z3="8.34976"
                           zFract="0.37577678"/>
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                           xFract="0.49974052"
                           y3="2.07875"
                           yFract="0.24629739"
                           z3="8.52856"
                           zFract="0.38382358"/>
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                           xFract="0.50231043"
                           y3="8.42239"
                           yFract="0.99791351"
                           z3="6.3965"
                           zFract="0.28787129"/>
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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="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21868"
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                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" 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.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.10183"
                           xFract="-0.01206517"
                           y3="4.26503"
                           yFract="0.50533531"
                           z3="9.73532"
                           zFract="0.43813321"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32007"
                           xFract="0.74882346"
                           y3="8.42803"
                           yFract="0.99858175"
                           z3="4.19836"
                           zFract="0.18894509"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.38247"
                           xFract="0.75621682"
                           y3="8.40395"
                           yFract="0.99572867"
                           z3="8.4529"
                           zFract="0.38041854"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1010"
                           xFract="0.24893365"
                           y3="8.41482"
                           yFract="0.99701659"
                           z3="8.48653"
                           zFract="0.38193204"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23743"
                           xFract="0.50206517"
                           y3="6.34687"
                           yFract="0.75199882"
                           z3="8.43954"
                           zFract="0.37981728"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01944"
                           xFract="0.00230332"
                           y3="6.44574"
                           yFract="0.76371327"
                           z3="8.48684"
                           zFract="0.38194599"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1183"
                           xFract="0.25098341"
                           y3="4.21899"
                           yFract="0.49988033"
                           z3="4.23165"
                           zFract="0.19044329"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10439"
                           xFract="0.24933531"
                           y3="2.09748"
                           yFract="0.24851659"
                           z3="6.33967"
                           zFract="0.28531368"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33067"
                           xFract="0.75007938"
                           y3="4.20383"
                           yFract="0.49808412"
                           z3="4.18905"
                           zFract="0.1885261"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.2087"
                           xFract="0.26169431"
                           y3="4.23934"
                           yFract="0.50229147"
                           z3="8.46951"
                           zFract="0.38116607"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35354"
                           xFract="0.7527891"
                           y3="2.08947"
                           yFract="0.24756754"
                           z3="6.3382"
                           zFract="0.28524752"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00419"
                           xFract="0.00049645"
                           y3="4.20663"
                           yFract="0.49841588"
                           z3="6.24941"
                           zFract="0.28125158"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21378"
                           xFract="0.49926303"
                           y3="6.33395"
                           yFract="0.75046801"
                           z3="4.21641"
                           zFract="0.18975743"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21584"
                           xFract="0.49950711"
                           y3="4.21027"
                           yFract="0.49884716"
                           z3="6.32767"
                           zFract="0.28477363"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34107"
                           xFract="0.75131161"
                           y3="6.32404"
                           yFract="0.74929384"
                           z3="6.35817"
                           zFract="0.28614626"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0924"
                           xFract="0.24791469"
                           y3="0.00815"
                           yFract="0.00096564"
                           z3="4.23635"
                           zFract="0.19065482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00035"
                           xFract="0.00004147"
                           y3="-0.02184"
                           yFract="-0.00258768"
                           z3="6.39239"
                           zFract="0.28768632"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00986"
                           xFract="0.00116825"
                           y3="2.07909"
                           yFract="0.24633768"
                           z3="4.21119"
                           zFract="0.1895225"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.14011"
                           xFract="0.72750118"
                           y3="4.22397"
                           yFract="0.50047038"
                           z3="8.35492"
                           zFract="0.376009"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21663"
                           xFract="0.49960071"
                           y3="2.07469"
                           yFract="0.24581635"
                           z3="8.53181"
                           zFract="0.38396985"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24301"
                           xFract="0.5027263"
                           y3="8.42001"
                           yFract="0.99763152"
                           z3="6.3984"
                           zFract="0.2879568"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2179"
                           xFract="0.49975118"
                           y3="2.08818"
                           yFract="0.24741469"
                           z3="4.25663"
                           zFract="0.19156751"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10646"
                           xFract="0.24958057"
                           y3="6.32429"
                           yFract="0.74932346"
                           z3="6.40636"
                           zFract="0.28831503"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01819"
                           xFract="0.00215521"
                           y3="1.92027"
                           yFract="0.22752014"
                           z3="8.45918"
                           zFract="0.38070117"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00381"
                           xFract="0.00045142"
                           y3="6.35226"
                           yFract="0.75263744"
                           z3="4.23813"
                           zFract="0.19073492"/>
                     <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="0.01343"
                           xFract="0.00159123"
                           y3="2.14285"
                           yFract="0.25389218"
                           z3="6.34261"
                           zFract="0.28544599"/>
                     <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="2.06481"
                           xFract="0.24464573"
                           y3="0.02592"
                           yFract="0.00307109"
                           z3="6.4075"
                           zFract="0.28836634"/>
                     <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="8.29405"
                           xFract="0.98270735"
                           y3="0.00585"
                           yFract="0.00069313"
                           z3="4.16105"
                           zFract="0.18726598"/>
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                           id="a48"
                           x3="-0.04705"
                           xFract="-0.00557464"
                           y3="8.3511"
                           yFract="0.98946682"
                           z3="8.83223"
                           zFract="0.3974901"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26019787"
                           y3="2.13588"
                           yFract="0.25306635"
                           z3="4.21863"
                           zFract="0.18985734"/>
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                           xFract="0.24332938"
                           y3="2.09149"
                           yFract="0.24780687"
                           z3="8.50141"
                           zFract="0.38260171"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50056517"
                           y3="2.12798"
                           yFract="0.25213033"
                           z3="6.39277"
                           zFract="0.28770342"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75676303"
                           y3="0.05599"
                           yFract="0.00663389"
                           z3="6.34818"
                           zFract="0.28569667"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51304858"
                           y3="8.37805"
                           yFract="0.99265995"
                           z3="4.27167"
                           zFract="0.19224437"/>
                     <atom elementType="O"
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                           xFract="0.50702133"
                           y3="8.43942"
                           yFract="0.99993128"
                           z3="8.50103"
                           zFract="0.38258461"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.24323"
                           xFract="0.73971919"
                           y3="2.10584"
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                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.10387"
                           xFract="-0.01230687"
                           y3="4.26369"
                           yFract="0.50517654"
                           z3="9.74485"
                           zFract="0.43856211"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32022"
                           xFract="0.74884123"
                           y3="8.42703"
                           yFract="0.99846327"
                           z3="4.19882"
                           zFract="0.1889658"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3829"
                           xFract="0.75626777"
                           y3="8.40324"
                           yFract="0.99564455"
                           z3="8.45285"
                           zFract="0.38041629"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10127"
                           xFract="0.24896564"
                           y3="8.41431"
                           yFract="0.99695616"
                           z3="8.48932"
                           zFract="0.38205761"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23737"
                           xFract="0.50205806"
                           y3="6.34737"
                           yFract="0.75205806"
                           z3="8.44092"
                           zFract="0.37987939"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01989"
                           xFract="0.00235664"
                           y3="6.44426"
                           yFract="0.76353791"
                           z3="8.4921"
                           zFract="0.38218272"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11826"
                           xFract="0.25097867"
                           y3="4.21905"
                           yFract="0.49988744"
                           z3="4.23268"
                           zFract="0.19048965"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10422"
                           xFract="0.24931517"
                           y3="2.0983"
                           yFract="0.24861374"
                           z3="6.34185"
                           zFract="0.28541179"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33132"
                           xFract="0.7501564"
                           y3="4.20322"
                           yFract="0.49801185"
                           z3="4.18869"
                           zFract="0.1885099"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.20555"
                           xFract="0.26132109"
                           y3="4.23895"
                           yFract="0.50224526"
                           z3="8.47303"
                           zFract="0.38132448"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35387"
                           xFract="0.7528282"
                           y3="2.08992"
                           yFract="0.24762085"
                           z3="6.34042"
                           zFract="0.28534743"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00471"
                           xFract="0.00055806"
                           y3="4.20639"
                           yFract="0.49838744"
                           z3="6.25044"
                           zFract="0.28129793"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21353"
                           xFract="0.49923341"
                           y3="6.33249"
                           yFract="0.75029502"
                           z3="4.21705"
                           zFract="0.18978623"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21565"
                           xFract="0.4994846"
                           y3="4.21017"
                           yFract="0.49883531"
                           z3="6.32882"
                           zFract="0.28482538"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34062"
                           xFract="0.75125829"
                           y3="6.32361"
                           yFract="0.74924289"
                           z3="6.3592"
                           zFract="0.28619262"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09254"
                           xFract="0.24793128"
                           y3="0.00777"
                           yFract="0.00092062"
                           z3="4.23702"
                           zFract="0.19068497"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00179"
                           xFract="0.00021209"
                           y3="-0.02136"
                           yFract="-0.00253081"
                           z3="6.39253"
                           zFract="0.28769262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.01016"
                           xFract="0.00120379"
                           y3="2.07953"
                           yFract="0.24638981"
                           z3="4.21215"
                           zFract="0.18956571"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.1420"
                           xFract="0.72772512"
                           y3="4.22392"
                           yFract="0.50046445"
                           z3="8.35717"
                           zFract="0.37611026"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21623"
                           xFract="0.49955332"
                           y3="2.07349"
                           yFract="0.24567417"
                           z3="8.53344"
                           zFract="0.3840432"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24405"
                           xFract="0.50284953"
                           y3="8.41938"
                           yFract="0.99755687"
                           z3="6.39959"
                           zFract="0.28801035"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.21773"
                           xFract="0.49973104"
                           y3="2.08855"
                           yFract="0.24745853"
                           z3="4.25799"
                           zFract="0.19162871"/>
                     <atom elementType="Zn"
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                           x3="2.1064"
                           xFract="0.24957346"
                           y3="6.32345"
                           yFract="0.74922393"
                           z3="6.40933"
                           zFract="0.28844869"/>
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                           xFract="0.00218483"
                           y3="1.91967"
                           yFract="0.22744905"
                           z3="8.46248"
                           zFract="0.38084968"/>
                     <atom elementType="Zn"
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                           x3="0.00422"
                           xFract="0.0005"
                           y3="6.35059"
                           yFract="0.75243957"
                           z3="4.23913"
                           zFract="0.19077993"/>
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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="0.00160308"
                           y3="2.14237"
                           yFract="0.25383531"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.24462678"
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                           yFract="0.00302607"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="-0.10392"
                           xFract="-0.0123128"
                           y3="4.26347"
                           yFract="0.50515047"
                           z3="9.74589"
                           zFract="0.43860891"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.32078"
                           xFract="0.74890758"
                           y3="8.42689"
                           yFract="0.99844668"
                           z3="4.19875"
                           zFract="0.18896265"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.38308"
                           xFract="0.7562891"
                           y3="8.40317"
                           yFract="0.99563626"
                           z3="8.45289"
                           zFract="0.38041809"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10116"
                           xFract="0.24895261"
                           y3="8.41413"
                           yFract="0.99693483"
                           z3="8.48976"
                           zFract="0.38207741"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2372"
                           xFract="0.50203791"
                           y3="6.34706"
                           yFract="0.75202133"
                           z3="8.44135"
                           zFract="0.37989874"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01999"
                           xFract="0.00236848"
                           y3="6.44457"
                           yFract="0.76357464"
                           z3="8.49303"
                           zFract="0.38222457"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11844"
                           xFract="0.2510"
                           y3="4.21911"
                           yFract="0.49989455"
                           z3="4.23272"
                           zFract="0.19049145"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10443"
                           xFract="0.24934005"
                           y3="2.0981"
                           yFract="0.24859005"
                           z3="6.3422"
                           zFract="0.28542754"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33139"
                           xFract="0.75016469"
                           y3="4.20309"
                           yFract="0.49799645"
                           z3="4.18888"
                           zFract="0.18851845"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.2061"
                           xFract="0.26138626"
                           y3="4.23883"
                           yFract="0.50223104"
                           z3="8.47372"
                           zFract="0.38135554"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35389"
                           xFract="0.75283057"
                           y3="2.0898"
                           yFract="0.24760664"
                           z3="6.34081"
                           zFract="0.28536499"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00459"
                           xFract="0.00054384"
                           y3="4.20644"
                           yFract="0.49839336"
                           z3="6.2505"
                           zFract="0.28130063"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21337"
                           xFract="0.49921445"
                           y3="6.33241"
                           yFract="0.75028555"
                           z3="4.21724"
                           zFract="0.18979478"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21555"
                           xFract="0.49947275"
                           y3="4.21001"
                           yFract="0.49881635"
                           z3="6.3292"
                           zFract="0.28484248"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34058"
                           xFract="0.75125355"
                           y3="6.32363"
                           yFract="0.74924526"
                           z3="6.3592"
                           zFract="0.28619262"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09248"
                           xFract="0.24792417"
                           y3="0.0076"
                           yFract="0.00090047"
                           z3="4.23728"
                           zFract="0.19069667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0021"
                           xFract="0.00024882"
                           y3="-0.02125"
                           yFract="-0.00251777"
                           z3="6.39249"
                           zFract="0.28769082"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.01015"
                           xFract="0.00120261"
                           y3="2.07926"
                           yFract="0.24635782"
                           z3="4.21233"
                           zFract="0.18957381"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.14203"
                           xFract="0.72772867"
                           y3="4.22381"
                           yFract="0.50045142"
                           z3="8.35762"
                           zFract="0.37613051"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2162"
                           xFract="0.49954976"
                           y3="2.07351"
                           yFract="0.24567654"
                           z3="8.53383"
                           zFract="0.38406076"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24408"
                           xFract="0.50285308"
                           y3="8.41939"
                           yFract="0.99755806"
                           z3="6.39988"
                           zFract="0.2880234"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21777"
                           xFract="0.49973578"
                           y3="2.08865"
                           yFract="0.24747038"
                           z3="4.2583"
                           zFract="0.19164266"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10653"
                           xFract="0.24958886"
                           y3="6.32348"
                           yFract="0.74922749"
                           z3="6.40985"
                           zFract="0.2884721"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01842"
                           xFract="0.00218246"
                           y3="1.91933"
                           yFract="0.22740877"
                           z3="8.46301"
                           zFract="0.38087354"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00426"
                           xFract="0.00050474"
                           y3="6.35066"
                           yFract="0.75244787"
                           z3="4.2393"
                           zFract="0.19078758"/>
                     <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"
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                           x3="0.01357"
                           xFract="0.00160782"
                           y3="2.14224"
                           yFract="0.25381991"
                           z3="6.3447"
                           zFract="0.28554005"/>
                     <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="2.06462"
                           xFract="0.24462322"
                           y3="0.02557"
                           yFract="0.00302962"
                           z3="6.41127"
                           zFract="0.288536"/>
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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="8.29686"
                           xFract="0.98304028"
                           y3="0.00367"
                           yFract="0.00043483"
                           z3="4.16092"
                           zFract="0.18726013"/>
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                           id="a48"
                           x3="-0.04777"
                           xFract="-0.00565995"
                           y3="8.34932"
                           yFract="0.98925592"
                           z3="8.83905"
                           zFract="0.39779703"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.1044"
                           xFract="-0.01236967"
                           y3="4.26148"
                           yFract="0.50491469"
                           z3="9.75525"
                           zFract="0.43903015"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32575"
                           xFract="0.74949645"
                           y3="8.42561"
                           yFract="0.99829502"
                           z3="4.1981"
                           zFract="0.18893339"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.38472"
                           xFract="0.75648341"
                           y3="8.40253"
                           yFract="0.99556043"
                           z3="8.45322"
                           zFract="0.38043294"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10012"
                           xFract="0.24882938"
                           y3="8.41257"
                           yFract="0.99675"
                           z3="8.49371"
                           zFract="0.38225518"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23565"
                           xFract="0.50185427"
                           y3="6.34426"
                           yFract="0.75168957"
                           z3="8.44526"
                           zFract="0.38007471"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02081"
                           xFract="0.00246564"
                           y3="6.44727"
                           yFract="0.76389455"
                           z3="8.50141"
                           zFract="0.38260171"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12004"
                           xFract="0.25118957"
                           y3="4.21973"
                           yFract="0.49996801"
                           z3="4.23302"
                           zFract="0.19050495"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10631"
                           xFract="0.2495628"
                           y3="2.09631"
                           yFract="0.24837796"
                           z3="6.34534"
                           zFract="0.28556886"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33194"
                           xFract="0.75022986"
                           y3="4.2019"
                           yFract="0.49785545"
                           z3="4.19057"
                           zFract="0.18859451"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.2110"
                           xFract="0.26196682"
                           y3="4.23775"
                           yFract="0.50210308"
                           z3="8.47989"
                           zFract="0.38163321"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35407"
                           xFract="0.7528519"
                           y3="2.08869"
                           yFract="0.24747512"
                           z3="6.34426"
                           zFract="0.28552025"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00352"
                           xFract="0.00041706"
                           y3="4.20691"
                           yFract="0.49844905"
                           z3="6.25104"
                           zFract="0.28132493"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2119"
                           xFract="0.49904028"
                           y3="6.33165"
                           yFract="0.7501955"
                           z3="4.21897"
                           zFract="0.18987264"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2147"
                           xFract="0.49937204"
                           y3="4.20861"
                           yFract="0.49865047"
                           z3="6.33262"
                           zFract="0.2849964"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34023"
                           xFract="0.75121209"
                           y3="6.32382"
                           yFract="0.74926777"
                           z3="6.35921"
                           zFract="0.28619307"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09197"
                           xFract="0.24786374"
                           y3="0.00605"
                           yFract="0.00071682"
                           z3="4.23967"
                           zFract="0.19080423"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00488"
                           xFract="0.0005782"
                           y3="-0.02025"
                           yFract="-0.00239929"
                           z3="6.39205"
                           zFract="0.28767102"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.01011"
                           xFract="0.00119787"
                           y3="2.07686"
                           yFract="0.24607346"
                           z3="4.21391"
                           zFract="0.18964491"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.14224"
                           xFract="0.72775355"
                           y3="4.22286"
                           yFract="0.50033886"
                           z3="8.36169"
                           zFract="0.37631368"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21588"
                           xFract="0.49951185"
                           y3="2.07363"
                           yFract="0.24569076"
                           z3="8.53728"
                           zFract="0.38421602"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2444"
                           xFract="0.502891"
                           y3="8.41949"
                           yFract="0.99756991"
                           z3="6.40252"
                           zFract="0.28814221"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2182"
                           xFract="0.49978673"
                           y3="2.08951"
                           yFract="0.24757227"
                           z3="4.2611"
                           zFract="0.19176868"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1077"
                           xFract="0.24972749"
                           y3="6.32382"
                           yFract="0.74926777"
                           z3="6.41455"
                           zFract="0.28868362"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01821"
                           xFract="0.00215758"
                           y3="1.91626"
                           yFract="0.22704502"
                           z3="8.46771"
                           zFract="0.38108506"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00458"
                           xFract="0.00054265"
                           y3="6.35127"
                           yFract="0.75252014"
                           z3="4.24081"
                           zFract="0.19085554"/>
                     <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="0.01388"
                           xFract="0.00164455"
                           y3="2.1410"
                           yFract="0.25367299"
                           z3="6.3484"
                           zFract="0.28570657"/>
                     <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="2.06437"
                           xFract="0.2445936"
                           y3="0.02577"
                           yFract="0.00305332"
                           z3="6.4175"
                           zFract="0.28881638"/>
                     <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="8.30005"
                           xFract="0.98341825"
                           y3="0.00142"
                           yFract="0.00016825"
                           z3="4.16153"
                           zFract="0.18728758"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04796"
                           xFract="-0.00568246"
                           y3="8.34484"
                           yFract="0.98872512"
                           z3="8.84762"
                           zFract="0.39818272"/>
                     <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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                           id="a50"
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                           xFract="0.25995972"
                           y3="2.13502"
                           yFract="0.25296445"
                           z3="4.2208"
                           zFract="0.189955"/>
                     <atom elementType="O"
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                           x3="2.05032"
                           xFract="0.24292891"
                           y3="2.09043"
                           yFract="0.24768128"
                           z3="8.50659"
                           zFract="0.38283483"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50067536"
                           y3="2.1272"
                           yFract="0.25203791"
                           z3="6.39517"
                           zFract="0.28781143"/>
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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="0.75754858"
                           y3="0.05643"
                           yFract="0.00668602"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.99231635"
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                           xFract="0.50724763"
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                           yFract="0.99991232"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74000474"
                           y3="2.10178"
                           yFract="0.24902607"
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                           xFract="0.76170972"
                           y3="2.15111"
                           yFract="0.25487085"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00733531"
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                           yFract="0.74134716"
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                           zFract="0.28931548"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.04094"
                           xFract="0.24181754"
                           y3="4.16373"
                           yFract="0.49333294"
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                           zFract="0.28861206"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00292417"
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                           yFract="0.49983175"
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                           xFract="0.01641706"
                           y3="4.33283"
                           yFract="0.51336848"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.2515237"
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                           xFract="0.2578827"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.42">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="-0.0124455"
                           y3="4.25883"
                           yFract="0.50460071"
                           z3="9.76773"
                           zFract="0.43959181"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           x3="6.33237"
                           xFract="0.75028081"
                           y3="8.42389"
                           yFract="0.99809123"
                           z3="4.19724"
                           zFract="0.18889469"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.38691"
                           xFract="0.75674289"
                           y3="8.40167"
                           yFract="0.99545853"
                           z3="8.45367"
                           zFract="0.3804532"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09874"
                           xFract="0.24866588"
                           y3="8.41049"
                           yFract="0.99650355"
                           z3="8.49898"
                           zFract="0.38249235"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23359"
                           xFract="0.50161019"
                           y3="6.34051"
                           yFract="0.75124526"
                           z3="8.45047"
                           zFract="0.38030918"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02191"
                           xFract="0.00259597"
                           y3="6.45089"
                           yFract="0.76432346"
                           z3="8.51257"
                           zFract="0.38310396"/>
                     <atom elementType="Ni"
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                           x3="2.12218"
                           xFract="0.25144313"
                           y3="4.22054"
                           yFract="0.50006398"
                           z3="4.23342"
                           zFract="0.19052295"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10881"
                           xFract="0.249859"
                           y3="2.09393"
                           yFract="0.24809597"
                           z3="6.34952"
                           zFract="0.28575698"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33268"
                           xFract="0.75031754"
                           y3="4.20032"
                           yFract="0.49766825"
                           z3="4.19284"
                           zFract="0.18869667"/>
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                           x3="2.21754"
                           xFract="0.26274171"
                           y3="4.23632"
                           yFract="0.50193365"
                           z3="8.48811"
                           zFract="0.38200315"/>
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                           id="a19"
                           x3="6.35431"
                           xFract="0.75288033"
                           y3="2.08721"
                           yFract="0.24729976"
                           z3="6.34887"
                           zFract="0.28572772"/>
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                           x3="0.0021"
                           xFract="0.00024882"
                           y3="4.20754"
                           yFract="0.4985237"
                           z3="6.25176"
                           zFract="0.28135734"/>
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                           xFract="0.49880924"
                           y3="6.33064"
                           yFract="0.75007583"
                           z3="4.22128"
                           zFract="0.1899766"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49923578"
                           y3="4.20673"
                           yFract="0.49842773"
                           z3="6.33718"
                           zFract="0.28520162"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           y3="6.32408"
                           yFract="0.74929858"
                           z3="6.35922"
                           zFract="0.28619352"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24778318"
                           y3="0.00399"
                           yFract="0.00047275"
                           z3="4.24285"
                           zFract="0.19094734"/>
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                           id="a28"
                           x3="0.00859"
                           xFract="0.00101777"
                           y3="-0.01892"
                           yFract="-0.00224171"
                           z3="6.39147"
                           zFract="0.28764491"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00118957"
                           y3="2.07366"
                           yFract="0.24569431"
                           z3="4.21602"
                           zFract="0.18973987"/>
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                           x3="6.14253"
                           xFract="0.72778791"
                           y3="4.22158"
                           yFract="0.5001872"
                           z3="8.36712"
                           zFract="0.37655806"/>
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                           xFract="0.4994609"
                           y3="2.07379"
                           yFract="0.24570972"
                           z3="8.54188"
                           zFract="0.38442304"/>
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                           xFract="0.50293957"
                           y3="8.41962"
                           yFract="0.99758531"
                           z3="6.40605"
                           zFract="0.28830108"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49985308"
                           y3="2.09066"
                           yFract="0.24770853"
                           z3="4.26485"
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                     <bond atomRefs2="a22 a42" order="S"/>
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                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
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                     <bond atomRefs2="a40 a43" order="S"/>
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                     <bond atomRefs2="a41 a63" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.10378"
                           xFract="-0.01229621"
                           y3="4.2599"
                           yFract="0.50472749"
                           z3="9.76199"
                           zFract="0.43933348"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32804"
                           xFract="0.74976777"
                           y3="8.42439"
                           yFract="0.99815047"
                           z3="4.19766"
                           zFract="0.18891359"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.38585"
                           xFract="0.7566173"
                           y3="8.40166"
                           yFract="0.99545735"
                           z3="8.45414"
                           zFract="0.38047435"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09882"
                           xFract="0.24867536"
                           y3="8.41118"
                           yFract="0.99658531"
                           z3="8.49727"
                           zFract="0.38241539"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23448"
                           xFract="0.50171564"
                           y3="6.34144"
                           yFract="0.75135545"
                           z3="8.44899"
                           zFract="0.38024257"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02157"
                           xFract="0.00255569"
                           y3="6.44867"
                           yFract="0.76406043"
                           z3="8.50812"
                           zFract="0.38290369"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12103"
                           xFract="0.25130687"
                           y3="4.22006"
                           yFract="0.50000711"
                           z3="4.23373"
                           zFract="0.1905369"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10765"
                           xFract="0.24972156"
                           y3="2.09485"
                           yFract="0.24820498"
                           z3="6.34808"
                           zFract="0.28569217"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33235"
                           xFract="0.75027844"
                           y3="4.2010"
                           yFract="0.49774882"
                           z3="4.19275"
                           zFract="0.18869262"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.21406"
                           xFract="0.26232938"
                           y3="4.23674"
                           yFract="0.50198341"
                           z3="8.48485"
                           zFract="0.38185644"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35457"
                           xFract="0.75291114"
                           y3="2.08775"
                           yFract="0.24736374"
                           z3="6.34694"
                           zFract="0.28564086"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0032"
                           xFract="0.00037915"
                           y3="4.20745"
                           yFract="0.49851303"
                           z3="6.25219"
                           zFract="0.28137669"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21077"
                           xFract="0.4989064"
                           y3="6.33157"
                           yFract="0.75018602"
                           z3="4.22062"
                           zFract="0.18994689"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21386"
                           xFract="0.49927251"
                           y3="4.20735"
                           yFract="0.49850118"
                           z3="6.3359"
                           zFract="0.28514401"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34004"
                           xFract="0.75118957"
                           y3="6.32411"
                           yFract="0.74930213"
                           z3="6.35933"
                           zFract="0.28619847"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09181"
                           xFract="0.24784479"
                           y3="0.00454"
                           yFract="0.00053791"
                           z3="4.24208"
                           zFract="0.19091269"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00737"
                           xFract="0.00087322"
                           y3="-0.01943"
                           yFract="-0.00230213"
                           z3="6.39175"
                           zFract="0.28765752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.01023"
                           xFract="0.00121209"
                           y3="2.07467"
                           yFract="0.24581398"
                           z3="4.21558"
                           zFract="0.18972007"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.14212"
                           xFract="0.72773934"
                           y3="4.22215"
                           yFract="0.50025474"
                           z3="8.36498"
                           zFract="0.37646175"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21558"
                           xFract="0.4994763"
                           y3="2.07337"
                           yFract="0.24565995"
                           z3="8.54045"
                           zFract="0.38435869"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24457"
                           xFract="0.50291114"
                           y3="8.41947"
                           yFract="0.99756754"
                           z3="6.40438"
                           zFract="0.28822592"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21876"
                           xFract="0.49985308"
                           y3="2.08953"
                           yFract="0.24757464"
                           z3="4.26309"
                           zFract="0.19185824"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10819"
                           xFract="0.24978555"
                           y3="6.32413"
                           yFract="0.7493045"
                           z3="6.41871"
                           zFract="0.28887084"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01826"
                           xFract="0.00216351"
                           y3="1.9131"
                           yFract="0.22667062"
                           z3="8.47134"
                           zFract="0.38124842"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00487"
                           xFract="0.00057701"
                           y3="6.35211"
                           yFract="0.75261967"
                           z3="4.24233"
                           zFract="0.19092394"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01427"
                           xFract="0.00169076"
                           y3="2.13955"
                           yFract="0.25350118"
                           z3="6.35157"
                           zFract="0.28584923"/>
                     <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="2.06425"
                           xFract="0.24457938"
                           y3="0.02585"
                           yFract="0.0030628"
                           z3="6.42353"
                           zFract="0.28908776"/>
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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="8.30366"
                           xFract="0.98384597"
                           y3="-0.0005"
                           yFract="-0.00005924"
                           z3="4.16204"
                           zFract="0.18731053"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0475"
                           xFract="-0.00562796"
                           y3="8.34223"
                           yFract="0.98841588"
                           z3="8.85548"
                           zFract="0.39853645"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25979621"
                           y3="2.13441"
                           yFract="0.25289218"
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                           zFract="0.1900423"/>
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                           xFract="0.24275237"
                           y3="2.09014"
                           yFract="0.24764692"
                           z3="8.50992"
                           zFract="0.3829847"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50074289"
                           y3="2.12662"
                           yFract="0.25196919"
                           z3="6.39607"
                           zFract="0.28785194"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75792062"
                           y3="0.05662"
                           yFract="0.00670853"
                           z3="6.37278"
                           zFract="0.28680378"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.51202844"
                           y3="8.37399"
                           yFract="0.99217891"
                           z3="4.2754"
                           zFract="0.19241224"/>
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                           xFract="0.50725"
                           y3="8.43952"
                           yFract="0.99994313"
                           z3="8.5020"
                           zFract="0.38262826"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.24725"
                           xFract="0.7401955"
                           y3="2.10018"
                           yFract="0.24883649"
                           z3="4.19388"
                           zFract="0.18874347"/>
                     <atom elementType="O"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.10296"
                           xFract="-0.01219905"
                           y3="4.25951"
                           yFract="0.50468128"
                           z3="9.7637"
                           zFract="0.43941044"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32695"
                           xFract="0.74963863"
                           y3="8.42397"
                           yFract="0.99810071"
                           z3="4.19766"
                           zFract="0.18891359"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.38588"
                           xFract="0.75662085"
                           y3="8.40113"
                           yFract="0.99539455"
                           z3="8.45495"
                           zFract="0.3805108"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09812"
                           xFract="0.24859242"
                           y3="8.41077"
                           yFract="0.99653673"
                           z3="8.49839"
                           zFract="0.3824658"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23432"
                           xFract="0.50169668"
                           y3="6.34037"
                           yFract="0.75122867"
                           z3="8.45031"
                           zFract="0.38030198"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02179"
                           xFract="0.00258175"
                           y3="6.44819"
                           yFract="0.76400355"
                           z3="8.50949"
                           zFract="0.38296535"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12094"
                           xFract="0.25129621"
                           y3="4.21998"
                           yFract="0.49999763"
                           z3="4.23431"
                           zFract="0.19056301"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10776"
                           xFract="0.2497346"
                           y3="2.09454"
                           yFract="0.24816825"
                           z3="6.34885"
                           zFract="0.28572682"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3324"
                           xFract="0.75028436"
                           y3="4.20088"
                           yFract="0.4977346"
                           z3="4.19397"
                           zFract="0.18874752"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.2138"
                           xFract="0.26229858"
                           y3="4.23638"
                           yFract="0.50194076"
                           z3="8.48588"
                           zFract="0.38190279"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35501"
                           xFract="0.75296327"
                           y3="2.08753"
                           yFract="0.24733768"
                           z3="6.3474"
                           zFract="0.28566157"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00364"
                           xFract="0.00043128"
                           y3="4.2077"
                           yFract="0.49854265"
                           z3="6.25311"
                           zFract="0.28141809"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21059"
                           xFract="0.49888507"
                           y3="6.33204"
                           yFract="0.75024171"
                           z3="4.22119"
                           zFract="0.18997255"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="4.21355"
                           xFract="0.49923578"
                           y3="4.20698"
                           yFract="0.49845735"
                           z3="6.33708"
                           zFract="0.28519712"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34008"
                           xFract="0.75119431"
                           y3="6.32428"
                           yFract="0.74932227"
                           z3="6.35952"
                           zFract="0.28620702"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09201"
                           xFract="0.24786848"
                           y3="0.00398"
                           yFract="0.00047156"
                           z3="4.24303"
                           zFract="0.19095545"/>
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                           id="a28"
                           x3="0.0081"
                           xFract="0.00095972"
                           y3="-0.01924"
                           yFract="-0.00227962"
                           z3="6.39175"
                           zFract="0.28765752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="0.0104"
                           xFract="0.00123223"
                           y3="2.0740"
                           yFract="0.2457346"
                           z3="4.21629"
                           zFract="0.18975203"/>
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                           id="a32"
                           x3="6.14189"
                           xFract="0.72771209"
                           y3="4.22205"
                           yFract="0.50024289"
                           z3="8.36567"
                           zFract="0.3764928"/>
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                           x3="4.2155"
                           xFract="0.49946682"
                           y3="2.07294"
                           yFract="0.245609"
                           z3="8.54148"
                           zFract="0.38440504"/>
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                           xFract="0.50290758"
                           y3="8.41938"
                           yFract="0.99755687"
                           z3="6.40454"
                           zFract="0.28823312"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.499891"
                           y3="2.08891"
                           yFract="0.24750118"
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                           zFract="0.19186499"/>
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                           xFract="0.24974763"
                           y3="6.32424"
                           yFract="0.74931754"
                           z3="6.41993"
                           zFract="0.28892574"/>
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                           xFract="0.00218839"
                           y3="1.91181"
                           yFract="0.22651777"
                           z3="8.47196"
                           zFract="0.38127633"/>
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                           xFract="0.00058768"
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                           yFract="0.75267891"
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                           xFract="0.0000"
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                           xFract="0.00171682"
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                           yFract="0.25341469"
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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.47">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="-0.10238"
                           xFract="-0.01213033"
                           y3="4.25896"
                           yFract="0.50461611"
                           z3="9.76737"
                           zFract="0.43957561"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.32553"
                           xFract="0.74947038"
                           y3="8.42352"
                           yFract="0.99804739"
                           z3="4.19769"
                           zFract="0.18891494"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.38583"
                           xFract="0.75661493"
                           y3="8.4005"
                           yFract="0.99531991"
                           z3="8.45592"
                           zFract="0.38055446"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09732"
                           xFract="0.24849763"
                           y3="8.41035"
                           yFract="0.99648697"
                           z3="8.49964"
                           zFract="0.38252205"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2342"
                           xFract="0.50168246"
                           y3="6.33924"
                           yFract="0.75109479"
                           z3="8.45176"
                           zFract="0.38036724"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02198"
                           xFract="0.00260427"
                           y3="6.44745"
                           yFract="0.76391588"
                           z3="8.51089"
                           zFract="0.38302835"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12077"
                           xFract="0.25127607"
                           y3="4.21985"
                           yFract="0.49998223"
                           z3="4.2350"
                           zFract="0.19059406"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10783"
                           xFract="0.24974289"
                           y3="2.09426"
                           yFract="0.24813507"
                           z3="6.3497"
                           zFract="0.28576508"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33243"
                           xFract="0.75028791"
                           y3="4.20079"
                           yFract="0.49772393"
                           z3="4.19537"
                           zFract="0.18881053"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.21323"
                           xFract="0.26223104"
                           y3="4.23596"
                           yFract="0.501891"
                           z3="8.48694"
                           zFract="0.3819505"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35554"
                           xFract="0.75302607"
                           y3="2.08731"
                           yFract="0.24731161"
                           z3="6.34787"
                           zFract="0.28568272"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00421"
                           xFract="0.00049882"
                           y3="4.20796"
                           yFract="0.49857346"
                           z3="6.25423"
                           zFract="0.2814685"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21045"
                           xFract="0.49886848"
                           y3="6.33259"
                           yFract="0.75030687"
                           z3="4.22181"
                           zFract="0.19000045"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21323"
                           xFract="0.49919787"
                           y3="4.2066"
                           yFract="0.49841232"
                           z3="6.33838"
                           zFract="0.28525563"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34013"
                           xFract="0.75120024"
                           y3="6.32447"
                           yFract="0.74934479"
                           z3="6.35981"
                           zFract="0.28622007"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09229"
                           xFract="0.24790166"
                           y3="0.00336"
                           yFract="0.0003981"
                           z3="4.2441"
                           zFract="0.1910036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00886"
                           xFract="0.00104976"
                           y3="-0.01905"
                           yFract="-0.00225711"
                           z3="6.39177"
                           zFract="0.28765842"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.01063"
                           xFract="0.00125948"
                           y3="2.07329"
                           yFract="0.24565047"
                           z3="4.2171"
                           zFract="0.18978848"/>
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                           id="a32"
                           x3="6.14175"
                           xFract="0.7276955"
                           y3="4.22195"
                           yFract="0.50023104"
                           z3="8.36638"
                           zFract="0.37652475"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21543"
                           xFract="0.49945853"
                           y3="2.07236"
                           yFract="0.24554028"
                           z3="8.54262"
                           zFract="0.38445635"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24449"
                           xFract="0.50290166"
                           y3="8.41926"
                           yFract="0.99754265"
                           z3="6.4047"
                           zFract="0.28824032"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21944"
                           xFract="0.49993365"
                           y3="2.08811"
                           yFract="0.2474064"
                           z3="4.26328"
                           zFract="0.19186679"/>
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                           id="a39"
                           x3="2.10744"
                           xFract="0.24969668"
                           y3="6.32437"
                           yFract="0.74933294"
                           z3="6.42127"
                           zFract="0.28898605"/>
                     <atom elementType="Zn"
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                           x3="0.01869"
                           xFract="0.00221445"
                           y3="1.91037"
                           yFract="0.22634716"
                           z3="8.47257"
                           zFract="0.38130378"/>
                     <atom elementType="Zn"
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                           x3="0.00504"
                           xFract="0.00059716"
                           y3="6.35317"
                           yFract="0.75274526"
                           z3="4.24358"
                           zFract="0.1909802"/>
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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="0.01476"
                           xFract="0.00174882"
                           y3="2.13799"
                           yFract="0.25331635"
                           z3="6.35339"
                           zFract="0.28593114"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.0644"
                           xFract="0.24459716"
                           y3="0.0257"
                           yFract="0.00304502"
                           z3="6.42834"
                           zFract="0.28930423"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98428555"
                           y3="-0.00161"
                           yFract="-0.00019076"
                           z3="4.16231"
                           zFract="0.18732268"/>
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                           xFract="-0.0054455"
                           y3="8.34324"
                           yFract="0.98853555"
                           z3="8.86093"
                           zFract="0.39878173"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25286019"
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                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.10135"
                           xFract="-0.01200829"
                           y3="4.25768"
                           yFract="0.50446445"
                           z3="9.77633"
                           zFract="0.43997885"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32325"
                           xFract="0.74920024"
                           y3="8.42265"
                           yFract="0.99794431"
                           z3="4.1979"
                           zFract="0.18892439"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.38552"
                           xFract="0.7565782"
                           y3="8.3992"
                           yFract="0.99516588"
                           z3="8.45812"
                           zFract="0.38065347"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09575"
                           xFract="0.24831161"
                           y3="8.40953"
                           yFract="0.99638981"
                           z3="8.50254"
                           zFract="0.38265257"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23401"
                           xFract="0.50165995"
                           y3="6.33714"
                           yFract="0.75084597"
                           z3="8.45473"
                           zFract="0.3805009"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02222"
                           xFract="0.0026327"
                           y3="6.44595"
                           yFract="0.76373815"
                           z3="8.51393"
                           zFract="0.38316517"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12048"
                           xFract="0.25124171"
                           y3="4.21955"
                           yFract="0.49994668"
                           z3="4.23648"
                           zFract="0.19066067"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1080"
                           xFract="0.24976303"
                           y3="2.09377"
                           yFract="0.24807701"
                           z3="6.35159"
                           zFract="0.28585014"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33247"
                           xFract="0.75029265"
                           y3="4.20065"
                           yFract="0.49770735"
                           z3="4.19825"
                           zFract="0.18894014"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.21211"
                           xFract="0.26209834"
                           y3="4.23501"
                           yFract="0.50177844"
                           z3="8.48927"
                           zFract="0.38205536"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35663"
                           xFract="0.75315521"
                           y3="2.08689"
                           yFract="0.24726185"
                           z3="6.3491"
                           zFract="0.28573807"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00529"
                           xFract="0.00062678"
                           y3="4.20835"
                           yFract="0.49861967"
                           z3="6.25663"
                           zFract="0.28157651"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21021"
                           xFract="0.49884005"
                           y3="6.3335"
                           yFract="0.75041469"
                           z3="4.22311"
                           zFract="0.19005896"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21266"
                           xFract="0.49913033"
                           y3="4.20586"
                           yFract="0.49832464"
                           z3="6.34107"
                           zFract="0.28537669"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34018"
                           xFract="0.75120616"
                           y3="6.3248"
                           yFract="0.74938389"
                           z3="6.36084"
                           zFract="0.28626643"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0929"
                           xFract="0.24797393"
                           y3="0.00216"
                           yFract="0.00025592"
                           z3="4.24628"
                           zFract="0.19110171"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01025"
                           xFract="0.00121445"
                           y3="-0.01873"
                           yFract="-0.00221919"
                           z3="6.39192"
                           zFract="0.28766517"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.01109"
                           xFract="0.00131398"
                           y3="2.07198"
                           yFract="0.24549526"
                           z3="4.21877"
                           zFract="0.18986364"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.14215"
                           xFract="0.72774289"
                           y3="4.22161"
                           yFract="0.50019076"
                           z3="8.3679"
                           zFract="0.37659316"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21544"
                           xFract="0.49945972"
                           y3="2.07098"
                           yFract="0.24537678"
                           z3="8.54508"
                           zFract="0.38456706"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24445"
                           xFract="0.50289692"
                           y3="8.41897"
                           yFract="0.99750829"
                           z3="6.40544"
                           zFract="0.28827363"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22011"
                           xFract="0.50001303"
                           y3="2.08655"
                           yFract="0.24722156"
                           z3="4.26332"
                           zFract="0.19186859"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10671"
                           xFract="0.24961019"
                           y3="6.32467"
                           yFract="0.74936848"
                           z3="6.42413"
                           zFract="0.28911476"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01895"
                           xFract="0.00224526"
                           y3="1.90757"
                           yFract="0.2260154"
                           z3="8.47395"
                           zFract="0.38136589"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00513"
                           xFract="0.00060782"
                           y3="6.35423"
                           yFract="0.75287085"
                           z3="4.2449"
                           zFract="0.1910396"/>
                     <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="0.01546"
                           xFract="0.00183175"
                           y3="2.13646"
                           yFract="0.25313507"
                           z3="6.35539"
                           zFract="0.28602115"/>
                     <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="2.06458"
                           xFract="0.24461848"
                           y3="0.02543"
                           yFract="0.00301303"
                           z3="6.43377"
                           zFract="0.2895486"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.31121"
                           xFract="0.98474052"
                           y3="-0.00298"
                           yFract="-0.00035308"
                           z3="4.16267"
                           zFract="0.18733888"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04411"
                           xFract="-0.0052263"
                           y3="8.34412"
                           yFract="0.98863981"
                           z3="8.86698"
                           zFract="0.39905401"/>
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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="0.25956754"
                           y3="2.13388"
                           yFract="0.25282938"
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                           zFract="0.19025248"/>
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                           z3="8.51708"
                           zFract="0.38330693"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50088389"
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                           yFract="0.25180924"
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                           zFract="0.28792799"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="-0.10147"
                           xFract="-0.01202251"
                           y3="4.25751"
                           yFract="0.50444431"
                           z3="9.77799"
                           zFract="0.44005356"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           x3="6.32382"
                           xFract="0.74926777"
                           y3="8.42268"
                           yFract="0.99794787"
                           z3="4.19805"
                           zFract="0.18893114"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.38532"
                           xFract="0.7565545"
                           y3="8.39916"
                           yFract="0.99516114"
                           z3="8.45838"
                           zFract="0.38066517"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09577"
                           xFract="0.24831398"
                           y3="8.40956"
                           yFract="0.99639336"
                           z3="8.50295"
                           zFract="0.38267102"/>
                     <atom elementType="Ni"
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                           x3="4.23405"
                           xFract="0.50166469"
                           y3="6.3373"
                           yFract="0.75086493"
                           z3="8.45481"
                           zFract="0.3805045"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02207"
                           xFract="0.00261493"
                           y3="6.44592"
                           yFract="0.7637346"
                           z3="8.51418"
                           zFract="0.38317642"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12051"
                           xFract="0.25124526"
                           y3="4.21951"
                           yFract="0.49994194"
                           z3="4.23657"
                           zFract="0.19066472"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10804"
                           xFract="0.24976777"
                           y3="2.09384"
                           yFract="0.24808531"
                           z3="6.35179"
                           zFract="0.28585914"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33245"
                           xFract="0.75029028"
                           y3="4.20069"
                           yFract="0.49771209"
                           z3="4.19831"
                           zFract="0.18894284"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.21214"
                           xFract="0.2621019"
                           y3="4.23488"
                           yFract="0.50176303"
                           z3="8.48948"
                           zFract="0.38206481"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35665"
                           xFract="0.75315758"
                           y3="2.08692"
                           yFract="0.2472654"
                           z3="6.34938"
                           zFract="0.28575068"/>
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                           x3="0.00522"
                           xFract="0.00061848"
                           y3="4.20822"
                           yFract="0.49860427"
                           z3="6.25678"
                           zFract="0.28158326"/>
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                           x3="4.21026"
                           xFract="0.49884597"
                           y3="6.3333"
                           yFract="0.750391"
                           z3="4.22316"
                           zFract="0.19006121"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21274"
                           xFract="0.49913981"
                           y3="4.20589"
                           yFract="0.4983282"
                           z3="6.34114"
                           zFract="0.28537984"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75120024"
                           y3="6.32475"
                           yFract="0.74937796"
                           z3="6.36127"
                           zFract="0.28628578"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09295"
                           xFract="0.24797986"
                           y3="0.00219"
                           yFract="0.00025948"
                           z3="4.24633"
                           zFract="0.19110396"/>
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                           id="a28"
                           x3="0.01013"
                           xFract="0.00120024"
                           y3="-0.01878"
                           yFract="-0.00222512"
                           z3="6.39201"
                           zFract="0.28766922"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01111"
                           xFract="0.00131635"
                           y3="2.07208"
                           yFract="0.24550711"
                           z3="4.21882"
                           zFract="0.18986589"/>
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                           id="a32"
                           x3="6.14286"
                           xFract="0.72782701"
                           y3="4.22146"
                           yFract="0.50017299"
                           z3="8.36801"
                           zFract="0.37659811"/>
                     <atom elementType="Zn"
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                           x3="4.21559"
                           xFract="0.49947749"
                           y3="2.07077"
                           yFract="0.2453519"
                           z3="8.54526"
                           zFract="0.38457516"/>
                     <atom elementType="Zn"
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                           xFract="0.50290284"
                           y3="8.41893"
                           yFract="0.99750355"
                           z3="6.40586"
                           zFract="0.28829253"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50000711"
                           y3="2.08658"
                           yFract="0.24722512"
                           z3="4.26327"
                           zFract="0.19186634"/>
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                           x3="2.10682"
                           xFract="0.24962322"
                           y3="6.32471"
                           yFract="0.74937322"
                           z3="6.42433"
                           zFract="0.28912376"/>
                     <atom elementType="Zn"
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                           xFract="0.00222275"
                           y3="1.90763"
                           yFract="0.22602251"
                           z3="8.47411"
                           zFract="0.38137309"/>
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                           xFract="0.00059834"
                           y3="6.35416"
                           yFract="0.75286256"
                           z3="4.2449"
                           zFract="0.1910396"/>
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                     <bond atomRefs2="a18 a71" order="S"/>
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                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a57" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
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                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
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                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.0999"
                           xFract="-0.01183649"
                           y3="4.2573"
                           yFract="0.50441943"
                           z3="9.77807"
                           zFract="0.44005716"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32716"
                           xFract="0.74966351"
                           y3="8.42305"
                           yFract="0.99799171"
                           z3="4.19901"
                           zFract="0.18897435"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3843"
                           xFract="0.75643365"
                           y3="8.39906"
                           yFract="0.99514929"
                           z3="8.45979"
                           zFract="0.38072862"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0961"
                           xFract="0.24835308"
                           y3="8.40973"
                           yFract="0.99641351"
                           z3="8.50533"
                           zFract="0.38277813"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23416"
                           xFract="0.50167773"
                           y3="6.33844"
                           yFract="0.7510"
                           z3="8.45502"
                           zFract="0.38051395"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02118"
                           xFract="0.00250948"
                           y3="6.44589"
                           yFract="0.76373104"
                           z3="8.51528"
                           zFract="0.38322592"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12076"
                           xFract="0.25127488"
                           y3="4.21935"
                           yFract="0.49992299"
                           z3="4.23707"
                           zFract="0.19068722"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10833"
                           xFract="0.24980213"
                           y3="2.09439"
                           yFract="0.24815047"
                           z3="6.35292"
                           zFract="0.28590999"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33238"
                           xFract="0.75028199"
                           y3="4.2010"
                           yFract="0.49774882"
                           z3="4.19837"
                           zFract="0.18894554"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.21249"
                           xFract="0.26214336"
                           y3="4.2341"
                           yFract="0.50167062"
                           z3="8.49052"
                           zFract="0.38211161"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3566"
                           xFract="0.75315166"
                           y3="2.08707"
                           yFract="0.24728318"
                           z3="6.35104"
                           zFract="0.28582538"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00479"
                           xFract="0.00056754"
                           y3="4.20737"
                           yFract="0.49850355"
                           z3="6.25753"
                           zFract="0.28161701"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2106"
                           xFract="0.49888626"
                           y3="6.33209"
                           yFract="0.75024763"
                           z3="4.22341"
                           zFract="0.19007246"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21331"
                           xFract="0.49920735"
                           y3="4.20615"
                           yFract="0.498359"
                           z3="6.34139"
                           zFract="0.28539109"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33981"
                           xFract="0.75116232"
                           y3="6.3244"
                           yFract="0.74933649"
                           z3="6.36401"
                           zFract="0.28640909"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09325"
                           xFract="0.2480154"
                           y3="0.00253"
                           yFract="0.00029976"
                           z3="4.24643"
                           zFract="0.19110846"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00917"
                           xFract="0.00108649"
                           y3="-0.01917"
                           yFract="-0.00227133"
                           z3="6.39273"
                           zFract="0.28770162"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.01124"
                           xFract="0.00133175"
                           y3="2.0729"
                           yFract="0.24560427"
                           z3="4.21899"
                           zFract="0.18987354"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.14695"
                           xFract="0.72831161"
                           y3="4.22059"
                           yFract="0.50006991"
                           z3="8.36876"
                           zFract="0.37663186"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21648"
                           xFract="0.49958294"
                           y3="2.06976"
                           yFract="0.24523223"
                           z3="8.54614"
                           zFract="0.38461476"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24479"
                           xFract="0.5029372"
                           y3="8.41874"
                           yFract="0.99748104"
                           z3="6.40847"
                           zFract="0.28840999"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2197"
                           xFract="0.49996445"
                           y3="2.08687"
                           yFract="0.24725948"
                           z3="4.26297"
                           zFract="0.19185284"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10757"
                           xFract="0.24971209"
                           y3="6.32487"
                           yFract="0.74939218"
                           z3="6.42534"
                           zFract="0.28916922"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01773"
                           xFract="0.00210071"
                           y3="1.90826"
                           yFract="0.22609716"
                           z3="8.47497"
                           zFract="0.38141179"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00457"
                           xFract="0.00054147"
                           y3="6.3534"
                           yFract="0.75277251"
                           z3="4.24478"
                           zFract="0.1910342"/>
                     <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="0.01647"
                           xFract="0.00195142"
                           y3="2.13755"
                           yFract="0.25326422"
                           z3="6.35605"
                           zFract="0.28605086"/>
                     <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="2.06451"
                           xFract="0.24461019"
                           y3="0.02492"
                           yFract="0.00295261"
                           z3="6.43559"
                           zFract="0.28963051"/>
                     <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="8.30998"
                           xFract="0.98459479"
                           y3="-0.0042"
                           yFract="-0.00049763"
                           z3="4.16316"
                           zFract="0.18736094"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00515521"
                           y3="8.34143"
                           yFract="0.98832109"
                           z3="8.86849"
                           zFract="0.39912196"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.259609"
                           y3="2.13403"
                           yFract="0.25284716"
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                           xFract="0.24302607"
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                           yFract="0.2478981"
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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="0.50086256"
                           y3="2.12501"
                           yFract="0.25177844"
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                           zFract="0.28794554"/>
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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="0.75832109"
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                           yFract="0.00658412"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5113282"
                           y3="8.37612"
                           yFract="0.99243128"
                           z3="4.28057"
                           zFract="0.19264491"/>
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                           xFract="0.50692062"
                           y3="-0.00042"
                           yFract="-0.00004976"
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                           zFract="0.38290954"/>
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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="0.7406019"
                           y3="2.09761"
                           yFract="0.24853199"
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                           zFract="0.18898605"/>
                     <atom elementType="O"
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                           xFract="0.76183175"
                           y3="2.15045"
                           yFract="0.25479265"
                           z3="8.49861"
                           zFract="0.3824757"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00738626"
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                           yFract="0.74162204"
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                           zFract="0.28993609"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.0407"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.53">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="-0.01177251"
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                           yFract="0.99799763"
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                           y3="8.40965"
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                           y3="6.33833"
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                           z3="0.0000"
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                           y3="4.21937"
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                           z3="4.23721"
                           zFract="0.19069352"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           z3="0.0000"
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                           y3="2.09442"
                           yFract="0.24815403"
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                           z3="4.1983"
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                           y3="4.23397"
                           yFract="0.50165521"
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                           y3="2.08694"
                           yFract="0.24726777"
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                           yFract="0.49850355"
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                           xFract="0.00107938"
                           y3="-0.01928"
                           yFract="-0.00228436"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           y3="2.07303"
                           yFract="0.24561967"
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                           y3="4.22056"
                           yFract="0.50006635"
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                           xFract="0.49958886"
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                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.09842"
                           xFract="-0.01166114"
                           y3="4.25729"
                           yFract="0.50441825"
                           z3="9.77758"
                           zFract="0.4400351"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32615"
                           xFract="0.74954384"
                           y3="8.4232"
                           yFract="0.99800948"
                           z3="4.19963"
                           zFract="0.18900225"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3843"
                           xFract="0.75643365"
                           y3="8.39884"
                           yFract="0.99512322"
                           z3="8.46093"
                           zFract="0.38077993"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09594"
                           xFract="0.24833412"
                           y3="8.40949"
                           yFract="0.99638507"
                           z3="8.50661"
                           zFract="0.38283573"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23357"
                           xFract="0.50160782"
                           y3="6.33812"
                           yFract="0.75096209"
                           z3="8.45546"
                           zFract="0.38053375"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02109"
                           xFract="0.00249882"
                           y3="6.44541"
                           yFract="0.76367417"
                           z3="8.51565"
                           zFract="0.38324257"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12074"
                           xFract="0.25127251"
                           y3="4.21942"
                           yFract="0.49993128"
                           z3="4.23748"
                           zFract="0.19070567"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10871"
                           xFract="0.24984716"
                           y3="2.09447"
                           yFract="0.24815995"
                           z3="6.35364"
                           zFract="0.28594239"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33248"
                           xFract="0.75029384"
                           y3="4.2011"
                           yFract="0.49776066"
                           z3="4.19815"
                           zFract="0.18893564"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.21192"
                           xFract="0.26207583"
                           y3="4.23372"
                           yFract="0.50162559"
                           z3="8.49099"
                           zFract="0.38213276"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35634"
                           xFract="0.75312085"
                           y3="2.08667"
                           yFract="0.24723578"
                           z3="6.35158"
                           zFract="0.28584968"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00545"
                           xFract="0.00064573"
                           y3="4.20739"
                           yFract="0.49850592"
                           z3="6.25746"
                           zFract="0.28161386"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21068"
                           xFract="0.49889573"
                           y3="6.33244"
                           yFract="0.7502891"
                           z3="4.22368"
                           zFract="0.19008461"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21347"
                           xFract="0.4992263"
                           y3="4.20622"
                           yFract="0.4983673"
                           z3="6.3421"
                           zFract="0.28542304"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33971"
                           xFract="0.75115047"
                           y3="6.32437"
                           yFract="0.74933294"
                           z3="6.36533"
                           zFract="0.2864685"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09361"
                           xFract="0.24805806"
                           y3="0.00263"
                           yFract="0.00031161"
                           z3="4.24665"
                           zFract="0.19111836"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00899"
                           xFract="0.00106517"
                           y3="-0.01949"
                           yFract="-0.00230924"
                           z3="6.39345"
                           zFract="0.28773402"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.01142"
                           xFract="0.00135308"
                           y3="2.07327"
                           yFract="0.2456481"
                           z3="4.21897"
                           zFract="0.18987264"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.14651"
                           xFract="0.72825948"
                           y3="4.2205"
                           yFract="0.50005924"
                           z3="8.37007"
                           zFract="0.37669082"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21662"
                           xFract="0.49959953"
                           y3="2.07033"
                           yFract="0.24529976"
                           z3="8.54672"
                           zFract="0.38464086"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24481"
                           xFract="0.50293957"
                           y3="8.41875"
                           yFract="0.99748223"
                           z3="6.40925"
                           zFract="0.28844509"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21983"
                           xFract="0.49997986"
                           y3="2.08665"
                           yFract="0.24723341"
                           z3="4.26305"
                           zFract="0.19185644"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10747"
                           xFract="0.24970024"
                           y3="6.32484"
                           yFract="0.74938863"
                           z3="6.42624"
                           zFract="0.28920972"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01841"
                           xFract="0.00218128"
                           y3="1.90796"
                           yFract="0.22606161"
                           z3="8.47542"
                           zFract="0.38143204"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0046"
                           xFract="0.00054502"
                           y3="6.35266"
                           yFract="0.75268483"
                           z3="4.24487"
                           zFract="0.19103825"/>
                     <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="0.01658"
                           xFract="0.00196445"
                           y3="2.13796"
                           yFract="0.2533128"
                           z3="6.3568"
                           zFract="0.28608461"/>
                     <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="2.06412"
                           xFract="0.24456398"
                           y3="0.02496"
                           yFract="0.00295735"
                           z3="6.43671"
                           zFract="0.28968092"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.31036"
                           xFract="0.98463981"
                           y3="-0.00435"
                           yFract="-0.0005154"
                           z3="4.16344"
                           zFract="0.18737354"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04329"
                           xFract="-0.00512915"
                           y3="8.34125"
                           yFract="0.98829976"
                           z3="8.86905"
                           zFract="0.39914716"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.1911"
                           xFract="0.259609"
                           y3="2.13407"
                           yFract="0.2528519"
                           z3="4.22755"
                           zFract="0.19025878"/>
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                           x3="2.05104"
                           xFract="0.24301422"
                           y3="2.09249"
                           yFract="0.24792536"
                           z3="8.51839"
                           zFract="0.38336589"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.22766"
                           xFract="0.50090758"
                           y3="2.12498"
                           yFract="0.25177488"
                           z3="6.39866"
                           zFract="0.2879685"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75830687"
                           y3="0.05546"
                           yFract="0.00657109"
                           z3="6.38463"
                           zFract="0.28733708"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.09671"
                           xFract="-0.01145853"
                           y3="4.2570"
                           yFract="0.50438389"
                           z3="9.78031"
                           zFract="0.44015797"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32445"
                           xFract="0.74934242"
                           y3="8.42341"
                           yFract="0.99803436"
                           z3="4.20064"
                           zFract="0.1890477"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.38429"
                           xFract="0.75643246"
                           y3="8.39852"
                           yFract="0.99508531"
                           z3="8.46282"
                           zFract="0.38086499"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09563"
                           xFract="0.24829739"
                           y3="8.40906"
                           yFract="0.99633412"
                           z3="8.50871"
                           zFract="0.38293024"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23256"
                           xFract="0.50148815"
                           y3="6.33748"
                           yFract="0.75088626"
                           z3="8.45629"
                           zFract="0.38057111"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02097"
                           xFract="0.0024846"
                           y3="6.44452"
                           yFract="0.76356872"
                           z3="8.51622"
                           zFract="0.38326823"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12075"
                           xFract="0.2512737"
                           y3="4.21955"
                           yFract="0.49994668"
                           z3="4.23813"
                           zFract="0.19073492"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10933"
                           xFract="0.24992062"
                           y3="2.09445"
                           yFract="0.24815758"
                           z3="6.35485"
                           zFract="0.28599685"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33258"
                           xFract="0.75030569"
                           y3="4.20127"
                           yFract="0.49778081"
                           z3="4.19787"
                           zFract="0.18892304"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.2110"
                           xFract="0.26196682"
                           y3="4.23312"
                           yFract="0.5015545"
                           z3="8.49182"
                           zFract="0.38217012"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35597"
                           xFract="0.75307701"
                           y3="2.0860"
                           yFract="0.2471564"
                           z3="6.35251"
                           zFract="0.28589154"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00656"
                           xFract="0.00077725"
                           y3="4.20745"
                           yFract="0.49851303"
                           z3="6.25732"
                           zFract="0.28160756"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21075"
                           xFract="0.49890403"
                           y3="6.33309"
                           yFract="0.75036611"
                           z3="4.22418"
                           zFract="0.19010711"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21379"
                           xFract="0.49926422"
                           y3="4.20632"
                           yFract="0.49837915"
                           z3="6.34334"
                           zFract="0.28547885"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33957"
                           xFract="0.75113389"
                           y3="6.32431"
                           yFract="0.74932583"
                           z3="6.36749"
                           zFract="0.28656571"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09414"
                           xFract="0.24812085"
                           y3="0.00274"
                           yFract="0.00032464"
                           z3="4.24709"
                           zFract="0.19113816"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00873"
                           xFract="0.00103436"
                           y3="-0.02001"
                           yFract="-0.00237085"
                           z3="6.39468"
                           zFract="0.28778938"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.01173"
                           xFract="0.00138981"
                           y3="2.07378"
                           yFract="0.24570853"
                           z3="4.21892"
                           zFract="0.18987039"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.14564"
                           xFract="0.7281564"
                           y3="4.22039"
                           yFract="0.50004621"
                           z3="8.37241"
                           zFract="0.37679613"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21687"
                           xFract="0.49962915"
                           y3="2.07129"
                           yFract="0.24541351"
                           z3="8.54775"
                           zFract="0.38468722"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2448"
                           xFract="0.50293839"
                           y3="8.41878"
                           yFract="0.99748578"
                           z3="6.41059"
                           zFract="0.2885054"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22008"
                           xFract="0.50000948"
                           y3="2.08627"
                           yFract="0.24718839"
                           z3="4.26324"
                           zFract="0.19186499"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10724"
                           xFract="0.24967299"
                           y3="6.32482"
                           yFract="0.74938626"
                           z3="6.42782"
                           zFract="0.28928083"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01959"
                           xFract="0.00232109"
                           y3="1.90735"
                           yFract="0.22598934"
                           z3="8.47619"
                           zFract="0.3814667"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00467"
                           xFract="0.00055332"
                           y3="6.35153"
                           yFract="0.75255095"
                           z3="4.24504"
                           zFract="0.1910459"/>
                     <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="0.01663"
                           xFract="0.00197038"
                           y3="2.13859"
                           yFract="0.25338744"
                           z3="6.35805"
                           zFract="0.28614086"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06349"
                           xFract="0.24448934"
                           y3="0.02506"
                           yFract="0.00296919"
                           z3="6.43871"
                           zFract="0.28977093"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.31117"
                           xFract="0.98473578"
                           y3="-0.00438"
                           yFract="-0.00051896"
                           z3="4.16398"
                           zFract="0.18739784"/>
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                           id="a48"
                           x3="-0.04291"
                           xFract="-0.00508412"
                           y3="8.34118"
                           yFract="0.98829147"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.3103"
                           xFract="0.74766588"
                           y3="6.31619"
                           yFract="0.74836374"
                           z3="4.27058"
                           zFract="0.19219532"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.31886"
                           xFract="0.74868009"
                           y3="6.27501"
                           yFract="0.7434846"
                           z3="8.46049"
                           zFract="0.38076013"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a68" order="S"/>
                     <bond atomRefs2="a2 a69" order="S"/>
                     <bond atomRefs2="a2 a70" order="S"/>
                     <bond atomRefs2="a2 a64" order="S"/>
                     <bond atomRefs2="a2 a62" order="S"/>
                     <bond atomRefs2="a2 a72" order="S"/>
                     <bond atomRefs2="a3 a80" order="S"/>
                     <bond atomRefs2="a3 a57" order="S"/>
                     <bond atomRefs2="a4 a72" order="S"/>
                     <bond atomRefs2="a4 a74" order="S"/>
                     <bond atomRefs2="a4 a77" order="S"/>
                     <bond atomRefs2="a4 a76" order="S"/>
                     <bond atomRefs2="a4 a52" order="S"/>
                     <bond atomRefs2="a4 a64" order="S"/>
                     <bond atomRefs2="a5 a81" order="S"/>
                     <bond atomRefs2="a6 a60" order="S"/>
                     <bond atomRefs2="a6 a59" order="S"/>
                     <bond atomRefs2="a6 a54" order="S"/>
                     <bond atomRefs2="a6 a52" order="S"/>
                     <bond atomRefs2="a6 a74" order="S"/>
                     <bond atomRefs2="a7 a71" order="S"/>
                     <bond atomRefs2="a8 a73" order="S"/>
                     <bond atomRefs2="a8 a81" order="S"/>
                     <bond atomRefs2="a8 a71" order="S"/>
                     <bond atomRefs2="a9 a59" order="S"/>
                     <bond atomRefs2="a9 a52" order="S"/>
                     <bond atomRefs2="a9 a56" order="S"/>
                     <bond atomRefs2="a9 a76" order="S"/>
                     <bond atomRefs2="a9 a49" order="S"/>
                     <bond atomRefs2="a10 a68" order="S"/>
                     <bond atomRefs2="a10 a48" order="S"/>
                     <bond atomRefs2="a10 a63" order="S"/>
                     <bond atomRefs2="a10 a71" order="S"/>
                     <bond atomRefs2="a11 a50" order="S"/>
                     <bond atomRefs2="a11 a70" order="S"/>
                     <bond atomRefs2="a11 a64" order="S"/>
                     <bond atomRefs2="a11 a67" order="S"/>
                     <bond atomRefs2="a11 a77" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a50" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a12 a49" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a64" order="S"/>
                     <bond atomRefs2="a12 a52" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a46" order="S"/>
                     <bond atomRefs2="a13 a56" order="S"/>
                     <bond atomRefs2="a14 a69" order="S"/>
                     <bond atomRefs2="a14 a64" order="S"/>
                     <bond atomRefs2="a14 a66" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a76" order="S"/>
                     <bond atomRefs2="a15 a79" order="S"/>
                     <bond atomRefs2="a15 a74" order="S"/>
                     <bond atomRefs2="a15 a76" order="S"/>
                     <bond atomRefs2="a15 a59" order="S"/>
                     <bond atomRefs2="a16 a65" order="S"/>
                     <bond atomRefs2="a16 a51" order="S"/>
                     <bond atomRefs2="a16 a45" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a50" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a53" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a75" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a68" order="S"/>
                     <bond atomRefs2="a18 a71" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a65" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a18 a78" order="S"/>
                     <bond atomRefs2="a18 a33" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a19 a55" order="S"/>
                     <bond atomRefs2="a19 a75" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a41" order="S"/>
                     <bond atomRefs2="a20 a63" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a57" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">-0.000 0.000 0.002 -0.004 0.012 -0.001 0.008 0.012 0.005 0.008 0.000 0.003 -0.001 0.001 -0.001 -0.001 0.004 0.003 -0.000 -0.001 0.001 0.004 -0.002 0.008 -0.004 0.002 0.012 -0.002 -0.005 -0.005 -0.003 0.009 0.008 -0.007 -0.005 -0.001 0.006 -0.004 -0.002 0.001 0.001 0.008 0.004 0.007 0.007 -0.004 0.004 0.012 0.001 0.004 0.004 0.007 0.001 0.006 0.010 0.002 0.003 0.012 0.002 0.009 0.005 0.003 0.006 0.008 0.005 0.001 0.007 0.004 0.004 0.007 0.012 0.001 0.006 0.001 0.000 0.001 0.002 0.005 -0.002 0.004 0.012</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 -0.003 0.004 0.003 0.015 -0.004 0.014 0.015 0.006 0.015 -0.002 0.005 -0.002 0.001 -0.001 -0.001 0.005 0.004 -0.001 0.003 0.002 0.008 -0.003 0.008 -0.001 0.005 0.009 -0.004 -0.005 -0.005 -0.001 0.008 0.007 0.003 0.002 -0.001 0.004 0.002 -0.003 0.004 0.005 0.200 0.087 0.100 0.159 -0.071 0.044 0.233 -0.014 0.046 0.063 0.160 0.052 0.113 0.143 0.028 0.034 0.148 0.004 0.117 0.060 0.044 0.108 0.124 0.084 0.021 0.133 0.034 0.046 0.063 0.152 0.009 0.119 0.006 0.018 -0.006 0.050 0.069 -0.058 -0.030 0.094</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.334 1.156 -0.805 1.474 1.348 1.465 1.489 1.127 1.473 1.411 0.002 -0.001 0.000 -0.001 -0.000 0.002 0.001 -0.000 0.002 0.001 -0.237 0.359 -0.376 -0.400 -0.395 -0.178 0.455 0.420 0.405 0.471 0.005 0.005 0.020 0.018 -0.005 -0.000 0.014 -0.000 0.008 0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 1.330 1.161 -0.807 1.502 1.343 1.487 1.517 1.137 1.496 1.409 0.010 -0.003 0.002 -0.003 -0.002 0.011 0.008 -0.001 0.004 0.003 -0.225 0.354 -0.360 -0.404 -0.389 -0.158 0.449 0.410 0.395 0.467 0.022 0.020 0.016 0.015 -0.007 0.010 0.011 -0.005 0.014 0.019 0.207 0.091 0.107 0.166 -0.075 0.049 0.244 -0.013 0.050 0.068 0.167 0.054 0.119 0.153 0.030 0.037 0.160 0.006 0.126 0.065 0.047 0.114 0.132 0.089 0.022 0.140 0.038 0.050 0.070 0.164 0.009 0.125 0.007 0.018 -0.005 0.052 0.075 -0.060 -0.026 0.105</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.252</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.905</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.077</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.234</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-425.65068290</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-425.63825134</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-425.64446712</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7191</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1943654E-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="-0.09671"
                        xFract="-0.01145853"
                        y3="4.2570"
                        yFract="0.50438389"
                        z3="9.78031"
                        zFract="0.44015797"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.32445"
                        xFract="0.74934242"
                        y3="8.42341"
                        yFract="0.99803436"
                        z3="4.20064"
                        zFract="0.1890477"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.38429"
                        xFract="0.75643246"
                        y3="8.39852"
                        yFract="0.99508531"
                        z3="8.46282"
                        zFract="0.38086499"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.09563"
                        xFract="0.24829739"
                        y3="8.40906"
                        yFract="0.99633412"
                        z3="8.50871"
                        zFract="0.38293024"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.23256"
                        xFract="0.50148815"
                        y3="6.33748"
                        yFract="0.75088626"
                        z3="8.45629"
                        zFract="0.38057111"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.02097"
                        xFract="0.0024846"
                        y3="6.44452"
                        yFract="0.76356872"
                        z3="8.51622"
                        zFract="0.38326823"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="2.12075"
                        xFract="0.2512737"
                        y3="4.21955"
                        yFract="0.49994668"
                        z3="4.23813"
                        zFract="0.19073492"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.10933"
                        xFract="0.24992062"
                        y3="2.09445"
                        yFract="0.24815758"
                        z3="6.35485"
                        zFract="0.28599685"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.33258"
                        xFract="0.75030569"
                        y3="4.20127"
                        yFract="0.49778081"
                        z3="4.19787"
                        zFract="0.18892304"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.2110"
                        xFract="0.26196682"
                        y3="4.23312"
                        yFract="0.5015545"
                        z3="8.49182"
                        zFract="0.38217012"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.35597"
                        xFract="0.75307701"
                        y3="2.0860"
                        yFract="0.2471564"
                        z3="6.35251"
                        zFract="0.28589154"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.00656"
                        xFract="0.00077725"
                        y3="4.20745"
                        yFract="0.49851303"
                        z3="6.25732"
                        zFract="0.28160756"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="4.21075"
                        xFract="0.49890403"
                        y3="6.33309"
                        yFract="0.75036611"
                        z3="4.22418"
                        zFract="0.19010711"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.21379"
                        xFract="0.49926422"
                        y3="4.20632"
                        yFract="0.49837915"
                        z3="6.34334"
                        zFract="0.28547885"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.33957"
                        xFract="0.75113389"
                        y3="6.32431"
                        yFract="0.74932583"
                        z3="6.36749"
                        zFract="0.28656571"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.09414"
                        xFract="0.24812085"
                        y3="0.00274"
                        yFract="0.00032464"
                        z3="4.24709"
                        zFract="0.19113816"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00873"
                        xFract="0.00103436"
                        y3="-0.02001"
                        yFract="-0.00237085"
                        z3="6.39468"
                        zFract="0.28778938"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
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</module>
