<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
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               <parameter dictRef="cc:subversion">
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            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302564</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">120.0</scalar>
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                  <atom elementType="H"
                        id="a80"
                        x3="3.32607741"
                        xFract="0.41052979"
                        y3="4.63540283"
                        yFract="0.36608486"
                        z3="6.76960331"
                        zFract="0.2824634"/>
                  <atom elementType="H"
                        id="a81"
                        x3="4.65845545"
                        xFract="0.73597992"
                        y3="10.56942005"
                        yFract="0.83472889"
                        z3="7.09681955"
                        zFract="0.29611658"/>
                  <atom elementType="H"
                        id="a82"
                        x3="9.36892064"
                        xFract="0.95216722"
                        y3="7.88542512"
                        yFract="0.62275812"
                        z3="6.82722884"
                        zFract="0.28486784"/>
                  <atom elementType="H"
                        id="a83"
                        x3="5.41932602"
                        xFract="0.63987615"
                        y3="6.81780262"
                        yFract="0.53844173"
                        z3="6.95470273"
                        zFract="0.29018672"/>
                  <atom elementType="H"
                        id="a84"
                        x3="9.52298821"
                        xFract="0.74867989"
                        y3="2.46541873"
                        yFract="0.19470853"
                        z3="7.13469709"
                        zFract="0.29769703"/>
                  <atom elementType="H"
                        id="a85"
                        x3="-0.46274821"
                        xFract="0.16050211"
                        y3="4.8660907"
                        yFract="0.38430363"
                        z3="7.02443868"
                        zFract="0.29309647"/>
                  <atom elementType="O"
                        id="a86"
                        x3="7.75088794"
                        xFract="0.91824195"
                        y3="9.82880969"
                        yFract="0.77623856"
                        z3="7.74900112"
                        zFract="0.32332902"/>
                  <atom elementType="O"
                        id="a87"
                        x3="-2.70774098"
                        xFract="0.02531918"
                        y3="5.33113289"
                        yFract="0.42103073"
                        z3="8.92945728"
                        zFract="0.37258385"/>
                  <atom elementType="O"
                        id="a88"
                        x3="12.91315896"
                        xFract="0.92925328"
                        y3="1.16634711"
                        yFract="0.09211325"
                        z3="7.92811736"
                        zFract="0.33080269"/>
                  <atom elementType="O"
                        id="a89"
                        x3="2.16962405"
                        xFract="0.22159146"
                        y3="1.85372702"
                        yFract="0.14639966"
                        z3="8.07406926"
                        zFract="0.33689257"/>
                  <atom elementType="O"
                        id="a90"
                        x3="-6.70550192"
                        xFract="0.00098364"
                        y3="11.63917991"
                        yFract="0.91921408"
                        z3="9.73263135"
                        zFract="0.40609649"/>
                  <atom elementType="O"
                        id="a91"
                        x3="7.40152112"
                        xFract="0.56171331"
                        y3="1.40512873"
                        yFract="0.11097123"
                        z3="9.07081628"
                        zFract="0.37848209"/>
                  <atom elementType="O"
                        id="a92"
                        x3="0.85673922"
                        xFract="0.48216134"
                        y3="10.72643362"
                        yFract="0.84712917"
                        z3="7.89544266"
                        zFract="0.32943933"/>
                  <atom elementType="O"
                        id="a93"
                        x3="10.10951701"
                        xFract="0.69380802"
                        y3="0.05993491"
                        yFract="0.00473341"
                        z3="9.83044478"
                        zFract="0.41017778"/>
                  <atom elementType="O"
                        id="a94"
                        x3="2.33332031"
                        xFract="0.45409523"
                        y3="7.45816841"
                        yFract="0.58901516"
                        z3="7.90887194"
                        zFract="0.32999967"/>
                  <atom elementType="O"
                        id="a95"
                        x3="6.92025082"
                        xFract="0.63946063"
                        y3="4.2076019"
                        yFract="0.33229892"
                        z3="7.69236395"
                        zFract="0.32096582"/>
                  <atom elementType="O"
                        id="a96"
                        x3="3.33882196"
                        xFract="0.41242518"
                        y3="4.66132784"
                        yFract="0.36813231"
                        z3="7.75003119"
                        zFract="0.323372"/>
                  <atom elementType="O"
                        id="a97"
                        x3="4.51406811"
                        xFract="0.71880833"
                        y3="10.38464951"
                        yFract="0.82013648"
                        z3="8.05130248"
                        zFract="0.33594262"/>
                  <atom elementType="O"
                        id="a98"
                        x3="9.1889988"
                        xFract="0.91879816"
                        y3="7.35201418"
                        yFract="0.58063154"
                        z3="7.6316947"
                        zFract="0.31843438"/>
                  <atom elementType="O"
                        id="a99"
                        x3="5.51879142"
                        xFract="0.65059654"
                        y3="6.91700878"
                        yFract="0.54627662"
                        z3="7.92873018"
                        zFract="0.33082826"/>
                  <atom elementType="O"
                        id="a100"
                        x3="9.78914204"
                        xFract="0.76551787"
                        y3="2.43083512"
                        yFract="0.19197726"
                        z3="8.07444458"
                        zFract="0.33690823"/>
                  <atom elementType="O"
                        id="a101"
                        x3="-0.2590993"
                        xFract="0.16490406"
                        y3="4.62483631"
                        yFract="0.36525036"
                        z3="7.95547657"
                        zFract="0.33194426"/>
                  <atom elementType="O"
                        id="a102"
                        x3="-4.79700846"
                        xFract="0.04077848"
                        y3="9.3413447"
                        yFract="0.7377406"
                        z3="10.96698772"
                        zFract="0.45760032"/>
                  <atom elementType="C"
                        id="a103"
                        x3="-4.79971516"
                        xFract="0.0398126"
                        y3="9.3215727"
                        yFract="0.73617909"
                        z3="9.74497615"
                        zFract="0.40661158"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a101" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a100" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a50" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a98" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a43" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a89" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a89" order="S"/>
                  <bond atomRefs2="a10 a96" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a11 a58" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a94" order="S"/>
                  <bond atomRefs2="a12 a96" order="S"/>
                  <bond atomRefs2="a12 a101" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a59" order="S"/>
                  <bond atomRefs2="a13 a60" order="S"/>
                  <bond atomRefs2="a13 a58" order="S"/>
                  <bond atomRefs2="a14 a94" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a15 a52" order="S"/>
                  <bond atomRefs2="a16 a92" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a55" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a91" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a20 a99" order="S"/>
                  <bond atomRefs2="a20 a95" order="S"/>
                  <bond atomRefs2="a20 a96" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a22 a97" order="S"/>
                  <bond atomRefs2="a22 a99" order="S"/>
                  <bond atomRefs2="a22 a94" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a24 a97" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a98" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a95" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a98" order="S"/>
                  <bond atomRefs2="a30 a86" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a103" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
               </bondArray>
               <formula concise="CH16Br32Ni37O17">
                  <atomArray count="1 16 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">716.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="5">2 -1 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">5.5 0 0 0 0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">0 0 0 0 0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 16 17 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.040</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">1 1 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </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="103">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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.447</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.439</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.977</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">52.863</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-370.06575730</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-370.06575208</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-370.06575469</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1194</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1673463E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</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">120.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="1.8276166"
                        xFract="0.16666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518251"
                        xFract="0.05354681"
                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.16666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a4"
                        x3="10.80797748"
                        xFract="0.89391899"
                        y3="3.91781581"
                        yFract="0.30941282"
                        z3="8.49187548"
                        zFract="0.35432564"/>
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                        id="a5"
                        x3="-1.8276166"
                        xFract="0.16666667"
                        y3="7.38622456"
                        yFract="0.58333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
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                        id="a7"
                        x3="-3.6552332"
                        xFract="0.16666667"
                        y3="10.55174937"
                        yFract="0.83333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a8"
                        x3="1.45539997"
                        xFract="0.11494919"
                        y3="0.39016931"
                        yFract="0.03081395"
                        z3="8.89227237"
                        zFract="0.3710323"/>
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                        id="a9"
                        x3="5.48284981"
                        xFract="0.41666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
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                        id="a10"
                        x3="3.68662977"
                        xFract="0.36698453"
                        y3="2.90815897"
                        yFract="0.22967431"
                        z3="8.60883436"
                        zFract="0.35920578"/>
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                        id="a11"
                        x3="3.6552332"
                        xFract="0.41666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
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                        id="a12"
                        x3="1.4758281"
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                        y3="5.5671126"
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                        z3="8.10793069"
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                        z3="3.41843131"
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                        id="a14"
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                        yFract="0.67061953"
                        z3="8.25163734"
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                        id="a15"
                        x3="0.0000"
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                        id="a18"
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                        id="a24"
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                        id="a27"
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                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a24 a97" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a98" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a95" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a98" order="S"/>
                  <bond atomRefs2="a30 a86" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a103" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a103" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
               </bondArray>
               <formula concise="CH16Br32Ni37O17">
                  <atomArray count="1 16 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
