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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
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            <parameterList/>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302564</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a30 a108" order="S"/>
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                  <bond atomRefs2="a32 a107" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a102" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
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                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a97" order="S"/>
                  <bond atomRefs2="a72 a98" order="S"/>
                  <bond atomRefs2="a73 a99" order="S"/>
                  <bond atomRefs2="a74 a100" order="S"/>
                  <bond atomRefs2="a75 a101" order="S"/>
                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a78 a104" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a81 a107" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a83 a109" order="S"/>
                  <bond atomRefs2="a84 a110" order="S"/>
                  <bond atomRefs2="a85 a111" order="S"/>
                  <bond atomRefs2="a86 a112" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a89 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a92 a115" order="S"/>
                  <bond atomRefs2="a93 a116" order="S"/>
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                  <bond atomRefs2="a117 a115" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
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               <formula concise="H26Br32Ni37O21K">
                  <atomArray count="26 32 37 21 1" elementType="H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5103.669499999997</scalar>
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            </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">755.0000</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>
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               <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>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <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 K_sv 06Sep2000</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 9.00</array>
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         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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                     </list>
                  </module>
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                            dictRef="cc:freeEnergy"
                            size="1"
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                            units="nonsi:electronvolt">-430.19691696</array>
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                            units="nonsi:electronvolt">-0.6734</array>
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                            units="nonsi:electronvolt">0.6816408E-03</array>
                  </module>
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                        z3="7.99838"
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                        y3="1.85373"
                        yFract="0.14639989"
                        z3="8.07407"
                        zFract="0.3368926"/>
                  <atom elementType="O"
                        id="a100"
                        x3="-6.7055"
                        xFract="0.00098377"
                        y3="11.63918"
                        yFract="0.91921409"
                        z3="9.73263"
                        zFract="0.40609643"/>
                  <atom elementType="O"
                        id="a101"
                        x3="7.40152"
                        xFract="0.56171328"
                        y3="1.40513"
                        yFract="0.11097133"
                        z3="9.07082"
                        zFract="0.37848225"/>
                  <atom elementType="O"
                        id="a102"
                        x3="0.85674"
                        xFract="0.48216125"
                        y3="10.72643"
                        yFract="0.84712888"
                        z3="7.89544"
                        zFract="0.32943922"/>
                  <atom elementType="O"
                        id="a103"
                        x3="10.10952"
                        xFract="0.69380803"
                        y3="0.05993"
                        yFract="0.00473302"
                        z3="9.83044"
                        zFract="0.41017758"/>
                  <atom elementType="O"
                        id="a104"
                        x3="2.33332"
                        xFract="0.45409527"
                        y3="7.45817"
                        yFract="0.58901529"
                        z3="7.90887"
                        zFract="0.32999959"/>
                  <atom elementType="O"
                        id="a105"
                        x3="6.92025"
                        xFract="0.6394605"
                        y3="4.2076"
                        yFract="0.33229877"
                        z3="7.69236"
                        zFract="0.32096565"/>
                  <atom elementType="O"
                        id="a106"
                        x3="3.33882"
                        xFract="0.41242513"
                        y3="4.66133"
                        yFract="0.36813248"
                        z3="7.75003"
                        zFract="0.32337195"/>
                  <atom elementType="O"
                        id="a107"
                        x3="4.51407"
                        xFract="0.71880848"
                        y3="10.38465"
                        yFract="0.82013652"
                        z3="8.0513"
                        zFract="0.33594252"/>
                  <atom elementType="O"
                        id="a108"
                        x3="9.1890"
                        xFract="0.91879808"
                        y3="7.35201"
                        yFract="0.58063121"
                        z3="7.63169"
                        zFract="0.31843418"/>
                  <atom elementType="O"
                        id="a109"
                        x3="5.51879"
                        xFract="0.65059649"
                        y3="6.91701"
                        yFract="0.54627672"
                        z3="7.92873"
                        zFract="0.33082825"/>
                  <atom elementType="O"
                        id="a110"
                        x3="9.78914"
                        xFract="0.76551792"
                        y3="2.43084"
                        yFract="0.19197765"
                        z3="8.07444"
                        zFract="0.33690804"/>
                  <atom elementType="O"
                        id="a111"
                        x3="-0.2591"
                        xFract="0.16490416"
                        y3="4.62484"
                        yFract="0.36525065"
                        z3="7.95548"
                        zFract="0.3319444"/>
                  <atom elementType="O"
                        id="a112"
                        x3="-1.29275"
                        xFract="0.19990608"
                        y3="7.30157"
                        yFract="0.57664767"
                        z3="13.31554"
                        zFract="0.55559425"/>
                  <atom elementType="O"
                        id="a113"
                        x3="-0.24809"
                        xFract="0.33868024"
                        y3="9.00651"
                        yFract="0.71129675"
                        z3="11.28525"
                        zFract="0.47087989"/>
                  <atom elementType="O"
                        id="a114"
                        x3="8.92925"
                        xFract="0.93674415"
                        y3="8.25638"
                        yFract="0.6520546"
                        z3="10.48332"
                        zFract="0.43741916"/>
                  <atom elementType="O"
                        id="a115"
                        x3="-5.39212"
                        xFract="0.03237473"
                        y3="10.15929"
                        yFract="0.80233852"
                        z3="12.37042"
                        zFract="0.51615888"/>
                  <atom elementType="O"
                        id="a116"
                        x3="-2.95639"
                        xFract="0.02507453"
                        y3="5.75561"
                        yFract="0.45455417"
                        z3="11.61307"
                        zFract="0.48455827"/>
                  <atom elementType="K"
                        id="a117"
                        x3="-3.03275"
                        xFract="0.13577815"
                        y3="8.69135"
                        yFract="0.68640672"
                        z3="11.63743"
                        zFract="0.48557469"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a111" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a110" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a5 a50" 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 a108" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
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                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a99" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a106" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a99" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a11 a58" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a106" order="S"/>
                  <bond atomRefs2="a12 a111" order="S"/>
                  <bond atomRefs2="a12 a104" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a60" order="S"/>
                  <bond atomRefs2="a13 a59" order="S"/>
                  <bond atomRefs2="a13 a58" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a104" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a52" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a102" order="S"/>
                  <bond atomRefs2="a17 a55" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a101" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a20 a106" order="S"/>
                  <bond atomRefs2="a20 a105" order="S"/>
                  <bond atomRefs2="a20 a109" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a107" order="S"/>
                  <bond atomRefs2="a22 a109" order="S"/>
                  <bond atomRefs2="a22 a104" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a107" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a98" order="S"/>
                  <bond atomRefs2="a26 a103" order="S"/>
                  <bond atomRefs2="a26 a110" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a28 a108" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a105" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a96" order="S"/>
                  <bond atomRefs2="a30 a109" order="S"/>
                  <bond atomRefs2="a30 a108" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a96" order="S"/>
                  <bond atomRefs2="a32 a107" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a102" 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 a100" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a97" order="S"/>
                  <bond atomRefs2="a72 a98" order="S"/>
                  <bond atomRefs2="a73 a99" order="S"/>
                  <bond atomRefs2="a74 a100" order="S"/>
                  <bond atomRefs2="a75 a101" order="S"/>
                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a78 a104" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a81 a107" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a83 a109" order="S"/>
                  <bond atomRefs2="a84 a110" order="S"/>
                  <bond atomRefs2="a85 a111" order="S"/>
                  <bond atomRefs2="a86 a112" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a89 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a92 a115" order="S"/>
                  <bond atomRefs2="a94 a116" order="S"/>
                  <bond atomRefs2="a117 a113" order="S"/>
                  <bond atomRefs2="a117 a115" order="S"/>
                  <bond atomRefs2="a117 a116" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
               </bondArray>
               <formula concise="H26Br32Ni37O21K">
                  <atomArray count="26 32 37 21 1" elementType="H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5103.669499999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-21T06:22:38.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932817</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816275786</scalar>
                  <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>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.82761668"
                        xFract="0.16666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518254"
                        xFract="0.05354681"
                        y3="2.81992915"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797747"
                        xFract="0.89391899"
                        y3="3.91781583"
                        yFract="0.30941282"
                        z3="8.49187549"
                        zFract="0.35432564"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.82761653"
                        xFract="0.16666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593936"
                        xFract="0.99088139"
                        y3="6.53272559"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.65523313"
                        xFract="0.16666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.45540004"
                        xFract="0.11494919"
                        y3="0.39016929"
                        yFract="0.03081395"
                        z3="8.89227236"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284988"
                        xFract="0.41666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68662983"
                        xFract="0.36698453"
                        y3="2.90815891"
                        yFract="0.22967431"
                        z3="8.60883441"
                        zFract="0.35920578"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.65523328"
                        xFract="0.41666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.47582811"
                        xFract="0.32077311"
                        y3="5.56711263"
                        yFract="0.43966743"
                        z3="8.10793077"
                        zFract="0.33830545"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.82761668"
                        xFract="0.41666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70917906"
                        xFract="0.38381413"
                        y3="8.49145105"
                        yFract="0.67061953"
                        z3="8.25163728"
                        zFract="0.34430164"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05870838"
                        xFract="0.4942668"
                        y3="12.41522465"
                        yFract="0.98050287"
                        z3="8.26918037"
                        zFract="0.34503363"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808308"
                        xFract="0.66666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317"
                        xFract="0.51724267"
                        y3="2.71828111"
                        yFract="0.21467855"
                        z3="8.98044103"
                        zFract="0.37471116"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31046648"
                        xFract="0.66666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19345644"
                        xFract="0.55125774"
                        y3="4.96483001"
                        yFract="0.39210165"
                        z3="8.38528608"
                        zFract="0.34987817"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48284988"
                        xFract="0.66666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177293"
                        xFract="0.61383445"
                        y3="8.42306583"
                        yFract="0.66521875"
                        z3="8.17162458"
                        zFract="0.34096309"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.65523328"
                        xFract="0.66666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86304526"
                        xFract="0.64248098"
                        y3="11.31137601"
                        yFract="0.89332549"
                        z3="8.53742681"
                        zFract="0.35622628"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79331629"
                        xFract="0.91666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186352"
                        xFract="0.80261489"
                        y3="1.04462559"
                        yFract="0.08250019"
                        z3="8.55541184"
                        zFract="0.35697671"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.96569969"
                        xFract="0.91666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34052567"
                        xFract="0.78972619"
                        y3="5.55296856"
                        yFract="0.43855039"
                        z3="7.3043929"
                        zFract="0.30477763"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808308"
                        xFract="0.91666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762208"
                        xFract="0.80404798"
                        y3="7.92986453"
                        yFract="0.62626776"
                        z3="7.95090164"
                        zFract="0.33175337"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31046648"
                        xFract="0.91666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.34240443"
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                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
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                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a108" order="S"/>
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                  <bond atomRefs2="a8 a99" order="S"/>
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                  <bond atomRefs2="a10 a20" order="S"/>
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                  <bond atomRefs2="a10 a106" order="S"/>
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                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a12 a104" order="S"/>
                  <bond atomRefs2="a12 a111" order="S"/>
                  <bond atomRefs2="a12 a106" order="S"/>
                  <bond atomRefs2="a13 a59" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
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                  <bond atomRefs2="a13 a60" order="S"/>
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                  <bond atomRefs2="a14 a33" order="S"/>
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                  <bond atomRefs2="a33 a34" order="S"/>
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                  <bond atomRefs2="a36 a37" order="S"/>
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                  <bond atomRefs2="a71 a97" order="S"/>
                  <bond atomRefs2="a72 a98" order="S"/>
                  <bond atomRefs2="a73 a99" order="S"/>
                  <bond atomRefs2="a74 a100" order="S"/>
                  <bond atomRefs2="a75 a101" order="S"/>
                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a78 a104" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a81 a107" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a83 a109" order="S"/>
                  <bond atomRefs2="a84 a110" order="S"/>
                  <bond atomRefs2="a85 a111" order="S"/>
                  <bond atomRefs2="a86 a112" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a89 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a93 a116" order="S"/>
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                  <bond atomRefs2="a117 a113" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
               </bondArray>
               <formula concise="H26Br32Ni37O21K">
                  <atomArray count="26 32 37 21 1" elementType="H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5103.669499999997</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">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">755.0000</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>
            </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 K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 26 21 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               <module cmlx:templateRef="eigenvalues">
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                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                  </list>
                  <list id="spin">
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               <property dictRef="cc:energies">
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                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-430.07897457</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-430.06580766</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-430.07239112</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6410</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5116812E-04</array>
                  </module>
               </property>
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                  <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>
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                  <bond atomRefs2="a30 a96" order="S"/>
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                  <bond atomRefs2="a30 a108" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
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                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a96" order="S"/>
                  <bond atomRefs2="a32 a107" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a102" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a100" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a97" order="S"/>
                  <bond atomRefs2="a72 a98" order="S"/>
                  <bond atomRefs2="a73 a99" order="S"/>
                  <bond atomRefs2="a74 a100" order="S"/>
                  <bond atomRefs2="a75 a101" order="S"/>
                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a78 a104" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a81 a107" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a83 a109" order="S"/>
                  <bond atomRefs2="a84 a110" order="S"/>
                  <bond atomRefs2="a85 a111" order="S"/>
                  <bond atomRefs2="a86 a112" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a93 a116" order="S"/>
                  <bond atomRefs2="a117 a115" order="S"/>
                  <bond atomRefs2="a117 a113" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
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               <formula concise="H26Br32Ni37O21K">
                  <atomArray count="26 32 37 21 1" elementType="H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5103.669499999997</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">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">755.0000</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>
            </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 K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 26 21 1</array>
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            </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>
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         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="v:magnetization">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-429.99776784</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-429.99654943</array>
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                            size="1"
                            units="nonsi:electronvolt">-429.99715864</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7406</array>
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                            size="1"
                            units="nonsi:electronvolt">0.3687223E-03</array>
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                        x3="-5.25408848"
                        xFract="0.02747099"
                        y3="9.79602896"
                        yFract="0.77364967"
                        z3="12.69657981"
                        zFract="0.52976798"/>
                  <atom elementType="O"
                        id="a116"
                        x3="11.61861223"
                        xFract="1.00248729"
                        y3="5.26316033"
                        yFract="0.41566254"
                        z3="11.61227487"
                        zFract="0.48452509"/>
                  <atom elementType="K"
                        id="a117"
                        x3="-2.97439418"
                        xFract="0.12414404"
                        y3="8.29565026"
                        yFract="0.655156"
                        z3="11.89338104"
                        zFract="0.49625431"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a111" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a110" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a5 a50" 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 a108" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a43" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a99" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a99" order="S"/>
                  <bond atomRefs2="a10 a106" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a11 a58" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a12 a104" order="S"/>
                  <bond atomRefs2="a12 a111" order="S"/>
                  <bond atomRefs2="a12 a106" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a60" order="S"/>
                  <bond atomRefs2="a13 a59" order="S"/>
                  <bond atomRefs2="a13 a58" order="S"/>
                  <bond atomRefs2="a14 a104" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a52" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a102" order="S"/>
                  <bond atomRefs2="a17 a55" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a101" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a20 a105" order="S"/>
                  <bond atomRefs2="a20 a109" order="S"/>
                  <bond atomRefs2="a20 a106" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a109" order="S"/>
                  <bond atomRefs2="a22 a107" order="S"/>
                  <bond atomRefs2="a22 a104" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a107" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a110" order="S"/>
                  <bond atomRefs2="a26 a103" order="S"/>
                  <bond atomRefs2="a26 a98" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a28 a108" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a105" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a96" order="S"/>
                  <bond atomRefs2="a30 a109" order="S"/>
                  <bond atomRefs2="a30 a108" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a96" order="S"/>
                  <bond atomRefs2="a32 a107" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a102" 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 a100" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a97" order="S"/>
                  <bond atomRefs2="a72 a98" order="S"/>
                  <bond atomRefs2="a73 a99" order="S"/>
                  <bond atomRefs2="a74 a100" order="S"/>
                  <bond atomRefs2="a75 a101" order="S"/>
                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a78 a104" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a81 a107" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a83 a109" order="S"/>
                  <bond atomRefs2="a84 a110" order="S"/>
                  <bond atomRefs2="a85 a111" order="S"/>
                  <bond atomRefs2="a86 a112" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a89 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a93 a116" order="S"/>
                  <bond atomRefs2="a117 a115" order="S"/>
                  <bond atomRefs2="a117 a113" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
               </bondArray>
               <formula concise="H26Br32Ni37O21K">
                  <atomArray count="26 32 37 21 1" elementType="H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5103.669499999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-21T06:22:38.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932817</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816275786</scalar>
                  <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>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.82761668"
                        xFract="0.16666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518254"
                        xFract="0.05354681"
                        y3="2.81992915"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797747"
                        xFract="0.89391899"
                        y3="3.91781583"
                        yFract="0.30941282"
                        z3="8.49187549"
                        zFract="0.35432564"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.82761653"
                        xFract="0.16666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593936"
                        xFract="0.99088139"
                        y3="6.53272559"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.65523313"
                        xFract="0.16666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.45540004"
                        xFract="0.11494919"
                        y3="0.39016929"
                        yFract="0.03081395"
                        z3="8.89227236"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284988"
                        xFract="0.41666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68662983"
                        xFract="0.36698453"
                        y3="2.90815891"
                        yFract="0.22967431"
                        z3="8.60883441"
                        zFract="0.35920578"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.65523328"
                        xFract="0.41666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.47582811"
                        xFract="0.32077311"
                        y3="5.56711263"
                        yFract="0.43966743"
                        z3="8.10793077"
                        zFract="0.33830545"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.82761668"
                        xFract="0.41666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70917906"
                        xFract="0.38381413"
                        y3="8.49145105"
                        yFract="0.67061953"
                        z3="8.25163728"
                        zFract="0.34430164"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05870838"
                        xFract="0.4942668"
                        y3="12.41522465"
                        yFract="0.98050287"
                        z3="8.26918037"
                        zFract="0.34503363"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808308"
                        xFract="0.66666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317"
                        xFract="0.51724267"
                        y3="2.71828111"
                        yFract="0.21467855"
                        z3="8.98044103"
                        zFract="0.37471116"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31046648"
                        xFract="0.66666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19345644"
                        xFract="0.55125774"
                        y3="4.96483001"
                        yFract="0.39210165"
                        z3="8.38528608"
                        zFract="0.34987817"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48284988"
                        xFract="0.66666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177293"
                        xFract="0.61383445"
                        y3="8.42306583"
                        yFract="0.66521875"
                        z3="8.17162458"
                        zFract="0.34096309"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.65523328"
                        xFract="0.66666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86304526"
                        xFract="0.64248098"
                        y3="11.31137601"
                        yFract="0.89332549"
                        z3="8.53742681"
                        zFract="0.35622628"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79331629"
                        xFract="0.91666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186352"
                        xFract="0.80261489"
                        y3="1.04462559"
                        yFract="0.08250019"
                        z3="8.55541184"
                        zFract="0.35697671"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.96569969"
                        xFract="0.91666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34052567"
                        xFract="0.78972619"
                        y3="5.55296856"
                        yFract="0.43855039"
                        z3="7.3043929"
                        zFract="0.30477763"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808308"
                        xFract="0.91666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762208"
                        xFract="0.80404798"
                        y3="7.92986453"
                        yFract="0.62626776"
                        z3="7.95090164"
                        zFract="0.33175337"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31046648"
                        xFract="0.91666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.34240443"
                        xFract="0.86187535"
                        y3="10.84093572"
                        yFract="0.85617207"
                        z3="8.77196704"
                        zFract="0.36601253"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="-1.521807"
                        xFract="0.19836888"
                        y3="7.65937993"
                        yFract="0.60490601"
                        z3="8.42220953"
                        zFract="0.35141881"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="-1.13237838"
                        xFract="0.32055935"
                        y3="10.0792455"
                        yFract="0.79601694"
                        z3="8.37798858"
                        zFract="0.34957368"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="-3.29971513"
                        xFract="0.13845644"
                        y3="9.22157263"
                        yFract="0.7282815"
                        z3="7.94497621"
                        zFract="0.33150613"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="-5.2154567"
                        xFract="0.0623463"
                        y3="10.61230607"
                        yFract="0.83811585"
                        z3="8.56494324"
                        zFract="0.35737441"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-3.06646425"
                        xFract="0.25025568"
                        y3="11.64879639"
                        yFract="0.91997355"
                        z3="8.14149606"
                        zFract="0.33970597"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-1.8276166"
                        xFract="0.0000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-1.82761668"
                        xFract="0.08333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="-3.6552332"
                        xFract="0.0000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="-3.65523328"
                        xFract="0.08333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="-5.48284981"
                        xFract="0.0000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="-5.48284988"
                        xFract="0.08333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="3.6552332"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="3.65523313"
                        xFract="0.33333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a48"
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                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a107" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a110" order="S"/>
                  <bond atomRefs2="a26 a103" order="S"/>
                  <bond atomRefs2="a26 a98" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a28 a108" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a105" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a96" order="S"/>
                  <bond atomRefs2="a30 a109" order="S"/>
                  <bond atomRefs2="a30 a108" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a96" order="S"/>
                  <bond atomRefs2="a32 a107" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a102" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a100" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a97" order="S"/>
                  <bond atomRefs2="a72 a98" order="S"/>
                  <bond atomRefs2="a73 a99" order="S"/>
                  <bond atomRefs2="a74 a100" order="S"/>
                  <bond atomRefs2="a75 a101" order="S"/>
                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a78 a104" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a81 a107" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a83 a109" order="S"/>
                  <bond atomRefs2="a84 a110" order="S"/>
                  <bond atomRefs2="a85 a111" order="S"/>
                  <bond atomRefs2="a86 a112" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a93 a116" order="S"/>
                  <bond atomRefs2="a117 a115" order="S"/>
                  <bond atomRefs2="a117 a113" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
               </bondArray>
               <formula concise="H26Br32Ni37O21K">
                  <atomArray count="26 32 37 21 1" elementType="H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5103.669499999997</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">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">755.0000</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>
            </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 K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 26 21 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                  </list>
                  <list id="spin">
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               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-429.05995388</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-429.05718802</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-429.05857095</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8022</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1708487E-03</array>
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                  <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>
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                        yFract="0.19470853"
                        z3="7.13469709"
                        zFract="0.29769703"/>
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                  <bond atomRefs2="a30 a108" order="S"/>
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                  <bond atomRefs2="a32 a96" order="S"/>
                  <bond atomRefs2="a32 a107" order="S"/>
                  <bond atomRefs2="a33 a89" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a102" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a100" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a97" order="S"/>
                  <bond atomRefs2="a72 a98" order="S"/>
                  <bond atomRefs2="a73 a99" order="S"/>
                  <bond atomRefs2="a74 a100" order="S"/>
                  <bond atomRefs2="a75 a101" order="S"/>
                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a78 a104" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a81 a107" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a83 a109" order="S"/>
                  <bond atomRefs2="a84 a110" order="S"/>
                  <bond atomRefs2="a85 a111" order="S"/>
                  <bond atomRefs2="a86 a112" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a93 a116" order="S"/>
                  <bond atomRefs2="a117 a113" order="S"/>
                  <bond atomRefs2="a117 a115" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
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               <formula concise="H26Br32Ni37O21K">
                  <atomArray count="26 32 37 21 1" elementType="H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5103.669499999997</scalar>
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            </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">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">755.0000</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>
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            <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 K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 26 21 1</array>
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            </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">
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                  </module>
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-429.46999943</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-429.46884481</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-429.46942212</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8384</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3799520E-03</array>
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                  <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>
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                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
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                        x3="-0.84518251"
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                        z3="8.49187548"
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                        id="a5"
                        x3="-1.8276166"
                        xFract="0.16666667"
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                        yFract="0.58333333"
                        z3="3.41843131"
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
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                        z3="8.26019181"
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                        z3="8.89227237"
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                        zFract="0.43853253"/>
                  <atom elementType="O"
                        id="a115"
                        x3="-5.27539573"
                        xFract="0.02876933"
                        y3="9.86581374"
                        yFract="0.77916099"
                        z3="12.66368749"
                        zFract="0.52839554"/>
                  <atom elementType="O"
                        id="a116"
                        x3="11.63382774"
                        xFract="1.00356731"
                        y3="5.26415711"
                        yFract="0.41574126"
                        z3="11.61386416"
                        zFract="0.4845914"/>
                  <atom elementType="K"
                        id="a117"
                        x3="-2.82233179"
                        xFract="0.14651839"
                        y3="8.59888277"
                        yFract="0.67910404"
                        z3="11.67099176"
                        zFract="0.48697507"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a111" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a110" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a5 a50" 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 a108" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a43" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a99" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a99" order="S"/>
                  <bond atomRefs2="a10 a106" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a11 a58" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a12 a104" order="S"/>
                  <bond atomRefs2="a12 a111" order="S"/>
                  <bond atomRefs2="a12 a106" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a60" order="S"/>
                  <bond atomRefs2="a13 a59" order="S"/>
                  <bond atomRefs2="a13 a58" order="S"/>
                  <bond atomRefs2="a14 a104" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a89" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a52" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a102" order="S"/>
                  <bond atomRefs2="a17 a55" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a101" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a20 a105" order="S"/>
                  <bond atomRefs2="a20 a109" order="S"/>
                  <bond atomRefs2="a20 a106" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a109" order="S"/>
                  <bond atomRefs2="a22 a107" order="S"/>
                  <bond atomRefs2="a22 a104" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a107" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a110" order="S"/>
                  <bond atomRefs2="a26 a103" order="S"/>
                  <bond atomRefs2="a26 a98" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a28 a108" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a105" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a96" order="S"/>
                  <bond atomRefs2="a30 a109" order="S"/>
                  <bond atomRefs2="a30 a108" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a96" order="S"/>
                  <bond atomRefs2="a32 a107" order="S"/>
                  <bond atomRefs2="a33 a89" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a113" order="S"/>
                  <bond atomRefs2="a34 a102" 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 a100" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a97" order="S"/>
                  <bond atomRefs2="a72 a98" order="S"/>
                  <bond atomRefs2="a73 a99" order="S"/>
                  <bond atomRefs2="a74 a100" order="S"/>
                  <bond atomRefs2="a75 a101" order="S"/>
                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a78 a104" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a81 a107" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a83 a109" order="S"/>
                  <bond atomRefs2="a84 a110" order="S"/>
                  <bond atomRefs2="a85 a111" order="S"/>
                  <bond atomRefs2="a86 a112" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a93 a116" order="S"/>
                  <bond atomRefs2="a117 a115" order="S"/>
                  <bond atomRefs2="a117 a113" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
               </bondArray>
               <formula concise="H26Br32Ni37O21K">
                  <atomArray count="26 32 37 21 1" elementType="H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5103.669499999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-21T06:22:38.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932817</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816275786</scalar>
                  <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>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.82761668"
                        xFract="0.16666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518254"
                        xFract="0.05354681"
                        y3="2.81992915"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797747"
                        xFract="0.89391899"
                        y3="3.91781583"
                        yFract="0.30941282"
                        z3="8.49187549"
                        zFract="0.35432564"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.82761653"
                        xFract="0.16666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593936"
                        xFract="0.99088139"
                        y3="6.53272559"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.65523313"
                        xFract="0.16666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.45540004"
                        xFract="0.11494919"
                        y3="0.39016929"
                        yFract="0.03081395"
                        z3="8.89227236"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284988"
                        xFract="0.41666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68662983"
                        xFract="0.36698453"
                        y3="2.90815891"
                        yFract="0.22967431"
                        z3="8.60883441"
                        zFract="0.35920578"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.65523328"
                        xFract="0.41666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.47582811"
                        xFract="0.32077311"
                        y3="5.56711263"
                        yFract="0.43966743"
                        z3="8.10793077"
                        zFract="0.33830545"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.82761668"
                        xFract="0.41666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70917906"
                        xFract="0.38381413"
                        y3="8.49145105"
                        yFract="0.67061953"
                        z3="8.25163728"
                        zFract="0.34430164"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05870838"
                        xFract="0.4942668"
                        y3="12.41522465"
                        yFract="0.98050287"
                        z3="8.26918037"
                        zFract="0.34503363"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808308"
                        xFract="0.66666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317"
                        xFract="0.51724267"
                        y3="2.71828111"
                        yFract="0.21467855"
                        z3="8.98044103"
                        zFract="0.37471116"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31046648"
                        xFract="0.66666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19345644"
                        xFract="0.55125774"
                        y3="4.96483001"
                        yFract="0.39210165"
                        z3="8.38528608"
                        zFract="0.34987817"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48284988"
                        xFract="0.66666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177293"
                        xFract="0.61383445"
                        y3="8.42306583"
                        yFract="0.66521875"
                        z3="8.17162458"
                        zFract="0.34096309"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.65523328"
                        xFract="0.66666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86304526"
                        xFract="0.64248098"
                        y3="11.31137601"
                        yFract="0.89332549"
                        z3="8.53742681"
                        zFract="0.35622628"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79331629"
                        xFract="0.91666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186352"
                        xFract="0.80261489"
                        y3="1.04462559"
                        yFract="0.08250019"
                        z3="8.55541184"
                        zFract="0.35697671"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.96569969"
                        xFract="0.91666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34052567"
                        xFract="0.78972619"
                        y3="5.55296856"
                        yFract="0.43855039"
                        z3="7.3043929"
                        zFract="0.30477763"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808308"
                        xFract="0.91666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762208"
                        xFract="0.80404798"
                        y3="7.92986453"
                        yFract="0.62626776"
                        z3="7.95090164"
                        zFract="0.33175337"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31046648"
                        xFract="0.91666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.34240443"
                        xFract="0.86187535"
                        y3="10.84093572"
                        yFract="0.85617207"
                        z3="8.77196704"
                        zFract="0.36601253"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="-1.521807"
                        xFract="0.19836888"
                        y3="7.65937993"
                        yFract="0.60490601"
                        z3="8.42220953"
                        zFract="0.35141881"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="-1.13237838"
                        xFract="0.32055935"
                        y3="10.0792455"
                        yFract="0.79601694"
                        z3="8.37798858"
                        zFract="0.34957368"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="-3.29971513"
                        xFract="0.13845644"
                        y3="9.22157263"
                        yFract="0.7282815"
                        z3="7.94497621"
                        zFract="0.33150613"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="-5.2154567"
                        xFract="0.0623463"
                        y3="10.61230607"
                        yFract="0.83811585"
                        z3="8.56494324"
                        zFract="0.35737441"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-3.06646425"
                        xFract="0.25025568"
                        y3="11.64879639"
                        yFract="0.91997355"
                        z3="8.14149606"
                        zFract="0.33970597"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-1.8276166"
                        xFract="0.0000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-1.82761668"
                        xFract="0.08333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="-3.6552332"
                        xFract="0.0000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="-3.65523328"
                        xFract="0.08333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="-5.48284981"
                        xFract="0.0000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="-5.48284988"
                        xFract="0.08333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="3.6552332"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="3.65523313"
                        xFract="0.33333333"
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                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a22 a109" order="S"/>
                  <bond atomRefs2="a22 a107" order="S"/>
                  <bond atomRefs2="a22 a104" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a107" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a110" order="S"/>
                  <bond atomRefs2="a26 a103" order="S"/>
                  <bond atomRefs2="a26 a98" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a28 a108" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a105" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a96" order="S"/>
                  <bond atomRefs2="a30 a109" order="S"/>
                  <bond atomRefs2="a30 a108" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a96" order="S"/>
                  <bond atomRefs2="a32 a107" order="S"/>
                  <bond atomRefs2="a33 a89" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a102" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a100" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a97" order="S"/>
                  <bond atomRefs2="a72 a98" order="S"/>
                  <bond atomRefs2="a73 a99" order="S"/>
                  <bond atomRefs2="a74 a100" order="S"/>
                  <bond atomRefs2="a75 a101" order="S"/>
                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a78 a104" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a81 a107" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a83 a109" order="S"/>
                  <bond atomRefs2="a84 a110" order="S"/>
                  <bond atomRefs2="a85 a111" order="S"/>
                  <bond atomRefs2="a86 a112" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a93 a116" order="S"/>
                  <bond atomRefs2="a117 a113" order="S"/>
                  <bond atomRefs2="a117 a115" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
               </bondArray>
               <formula concise="H26Br32Ni37O21K">
                  <atomArray count="26 32 37 21 1" elementType="H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5103.669499999997</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">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">755.0000</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>
            </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 K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 26 21 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                  </list>
                  <list id="spin">
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               <property dictRef="cc:energies">
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                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-430.17450731</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-430.17214349</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-430.17332540</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8291</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1976538E-03</array>
                  </module>
               </property>
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                  <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>
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                        zFract="0.29769703"/>
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                  <bond atomRefs2="a30 a108" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
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                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a96" order="S"/>
                  <bond atomRefs2="a32 a107" order="S"/>
                  <bond atomRefs2="a33 a89" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a113" order="S"/>
                  <bond atomRefs2="a34 a102" order="S"/>
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                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a100" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a97" order="S"/>
                  <bond atomRefs2="a72 a98" order="S"/>
                  <bond atomRefs2="a73 a99" order="S"/>
                  <bond atomRefs2="a74 a100" order="S"/>
                  <bond atomRefs2="a75 a101" order="S"/>
                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a78 a104" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a81 a107" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a83 a109" order="S"/>
                  <bond atomRefs2="a84 a110" order="S"/>
                  <bond atomRefs2="a85 a111" order="S"/>
                  <bond atomRefs2="a86 a112" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a93 a116" order="S"/>
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                  <bond atomRefs2="a117 a115" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
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               <formula concise="H26Br32Ni37O21K">
                  <atomArray count="26 32 37 21 1" elementType="H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5103.669499999997</scalar>
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            </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">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">755.0000</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>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <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 K_sv 06Sep2000</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 26 21 1</array>
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         </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">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-430.07961448</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-430.07654519</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-430.07807984</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8055</array>
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                            size="1"
                            units="nonsi:electronvolt">0.1900476E-04</array>
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                  <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>
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                        z3="8.49187548"
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                        x3="-1.8276166"
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
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                        zFract="0.43741818"/>
                  <atom elementType="O"
                        id="a115"
                        x3="-5.2369665"
                        xFract="0.03176702"
                        y3="9.87516648"
                        yFract="0.77989963"
                        z3="12.62032447"
                        zFract="0.52658621"/>
                  <atom elementType="O"
                        id="a116"
                        x3="11.60221518"
                        xFract="0.99877715"
                        y3="5.19760453"
                        yFract="0.41048522"
                        z3="11.61985867"
                        zFract="0.48484152"/>
                  <atom elementType="K"
                        id="a117"
                        x3="-2.8025883"
                        xFract="0.15191031"
                        y3="8.70123224"
                        yFract="0.68718718"
                        z3="11.52156756"
                        zFract="0.4807403"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a111" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a110" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a5 a50" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a108" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a7 a43" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a99" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a106" order="S"/>
                  <bond atomRefs2="a10 a99" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a11 a58" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a12 a111" order="S"/>
                  <bond atomRefs2="a12 a106" order="S"/>
                  <bond atomRefs2="a12 a104" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a60" order="S"/>
                  <bond atomRefs2="a13 a59" order="S"/>
                  <bond atomRefs2="a13 a58" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a104" order="S"/>
                  <bond atomRefs2="a14 a89" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a52" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a102" order="S"/>
                  <bond atomRefs2="a17 a55" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a101" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a20 a105" order="S"/>
                  <bond atomRefs2="a20 a109" order="S"/>
                  <bond atomRefs2="a20 a106" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a109" order="S"/>
                  <bond atomRefs2="a22 a107" order="S"/>
                  <bond atomRefs2="a22 a104" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a107" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a110" order="S"/>
                  <bond atomRefs2="a26 a103" order="S"/>
                  <bond atomRefs2="a26 a98" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a28 a108" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a105" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a96" order="S"/>
                  <bond atomRefs2="a30 a109" order="S"/>
                  <bond atomRefs2="a30 a108" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a96" order="S"/>
                  <bond atomRefs2="a32 a107" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a89" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a113" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a102" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a100" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a97" order="S"/>
                  <bond atomRefs2="a72 a98" order="S"/>
                  <bond atomRefs2="a73 a99" order="S"/>
                  <bond atomRefs2="a74 a100" order="S"/>
                  <bond atomRefs2="a75 a101" order="S"/>
                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a78 a104" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a81 a107" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a83 a109" order="S"/>
                  <bond atomRefs2="a84 a110" order="S"/>
                  <bond atomRefs2="a85 a111" order="S"/>
                  <bond atomRefs2="a86 a112" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a93 a116" order="S"/>
                  <bond atomRefs2="a117 a113" order="S"/>
                  <bond atomRefs2="a117 a115" order="S"/>
                  <bond atomRefs2="a117 a33" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
               </bondArray>
               <formula concise="H26Br32Ni37O21K">
                  <atomArray count="26 32 37 21 1" elementType="H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5103.669499999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-20T15:53:32.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932817</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816275786</scalar>
                  <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>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.82761668"
                        xFract="0.16666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518254"
                        xFract="0.05354681"
                        y3="2.81992915"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797747"
                        xFract="0.89391899"
                        y3="3.91781583"
                        yFract="0.30941282"
                        z3="8.49187549"
                        zFract="0.35432564"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.82761653"
                        xFract="0.16666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593936"
                        xFract="0.99088139"
                        y3="6.53272559"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.65523313"
                        xFract="0.16666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.45540004"
                        xFract="0.11494919"
                        y3="0.39016929"
                        yFract="0.03081395"
                        z3="8.89227236"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284988"
                        xFract="0.41666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68662983"
                        xFract="0.36698453"
                        y3="2.90815891"
                        yFract="0.22967431"
                        z3="8.60883441"
                        zFract="0.35920578"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.65523328"
                        xFract="0.41666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.47582811"
                        xFract="0.32077311"
                        y3="5.56711263"
                        yFract="0.43966743"
                        z3="8.10793077"
                        zFract="0.33830545"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.82761668"
                        xFract="0.41666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70917906"
                        xFract="0.38381413"
                        y3="8.49145105"
                        yFract="0.67061953"
                        z3="8.25163728"
                        zFract="0.34430164"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05870838"
                        xFract="0.4942668"
                        y3="12.41522465"
                        yFract="0.98050287"
                        z3="8.26918037"
                        zFract="0.34503363"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808308"
                        xFract="0.66666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317"
                        xFract="0.51724267"
                        y3="2.71828111"
                        yFract="0.21467855"
                        z3="8.98044103"
                        zFract="0.37471116"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31046648"
                        xFract="0.66666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19345644"
                        xFract="0.55125774"
                        y3="4.96483001"
                        yFract="0.39210165"
                        z3="8.38528608"
                        zFract="0.34987817"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48284988"
                        xFract="0.66666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177293"
                        xFract="0.61383445"
                        y3="8.42306583"
                        yFract="0.66521875"
                        z3="8.17162458"
                        zFract="0.34096309"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.65523328"
                        xFract="0.66666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86304526"
                        xFract="0.64248098"
                        y3="11.31137601"
                        yFract="0.89332549"
                        z3="8.53742681"
                        zFract="0.35622628"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79331629"
                        xFract="0.91666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186352"
                        xFract="0.80261489"
                        y3="1.04462559"
                        yFract="0.08250019"
                        z3="8.55541184"
                        zFract="0.35697671"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.96569969"
                        xFract="0.91666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34052567"
                        xFract="0.78972619"
                        y3="5.55296856"
                        yFract="0.43855039"
                        z3="7.3043929"
                        zFract="0.30477763"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808308"
                        xFract="0.91666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762208"
                        xFract="0.80404798"
                        y3="7.92986453"
                        yFract="0.62626776"
                        z3="7.95090164"
                        zFract="0.33175337"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31046648"
                        xFract="0.91666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.34240443"
                        xFract="0.86187535"
                        y3="10.84093572"
                        yFract="0.85617207"
                        z3="8.77196704"
                        zFract="0.36601253"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="-1.521807"
                        xFract="0.19836888"
                        y3="7.65937993"
                        yFract="0.60490601"
                        z3="8.42220953"
                        zFract="0.35141881"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="-1.13237838"
                        xFract="0.32055935"
                        y3="10.0792455"
                        yFract="0.79601694"
                        z3="8.37798858"
                        zFract="0.34957368"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="-3.29971513"
                        xFract="0.13845644"
                        y3="9.22157263"
                        yFract="0.7282815"
                        z3="7.94497621"
                        zFract="0.33150613"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="-5.2154567"
                        xFract="0.0623463"
                        y3="10.61230607"
                        yFract="0.83811585"
                        z3="8.56494324"
                        zFract="0.35737441"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-3.06646425"
                        xFract="0.25025568"
                        y3="11.64879639"
                        yFract="0.91997355"
                        z3="8.14149606"
                        zFract="0.33970597"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-1.8276166"
                        xFract="0.0000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-1.82761668"
                        xFract="0.08333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="-3.6552332"
                        xFract="0.0000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="-3.65523328"
                        xFract="0.08333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="-5.48284981"
                        xFract="0.0000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="-5.48284988"
                        xFract="0.08333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="3.6552332"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="3.65523313"
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                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a22 a109" order="S"/>
                  <bond atomRefs2="a22 a107" order="S"/>
                  <bond atomRefs2="a22 a104" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a107" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a110" order="S"/>
                  <bond atomRefs2="a26 a103" order="S"/>
                  <bond atomRefs2="a26 a98" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a28 a108" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a105" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a96" order="S"/>
                  <bond atomRefs2="a30 a109" order="S"/>
                  <bond atomRefs2="a30 a108" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a96" order="S"/>
                  <bond atomRefs2="a32 a107" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a89" order="S"/>
                  <bond atomRefs2="a34 a102" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a100" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a97" order="S"/>
                  <bond atomRefs2="a72 a98" order="S"/>
                  <bond atomRefs2="a73 a99" order="S"/>
                  <bond atomRefs2="a74 a100" order="S"/>
                  <bond atomRefs2="a75 a101" order="S"/>
                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a78 a104" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a81 a107" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a83 a109" order="S"/>
                  <bond atomRefs2="a84 a110" order="S"/>
                  <bond atomRefs2="a85 a111" order="S"/>
                  <bond atomRefs2="a86 a112" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a93 a116" order="S"/>
                  <bond atomRefs2="a117 a115" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
               </bondArray>
               <formula concise="H26Br32Ni37O21K">
                  <atomArray count="26 32 37 21 1" elementType="H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5103.669499999997</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">755.0000</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 K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 26 21 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                  </list>
                  <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="117">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117</array>
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                     <array dataType="xsd:double" dictRef="v:coefftotal" size="117">1.626 1.042 1.632 1.053 1.632 1.103 1.632 1.069 1.394 1.653 1.587 1.029 1.285 1.006 1.619 1.013 1.633 1.296 1.628 1.573 1.630 1.018 1.628 1.185 1.615 1.439 1.226 0.966 1.564 1.023 1.409 1.002 1.032 0.991 1.036 1.012 1.030 0.145 0.129 0.142 0.106 0.129 0.125 0.138 0.116 0.130 0.118 0.150 0.113 0.128 0.121 0.146 0.125 0.139 0.111 0.143 0.120 0.139 0.105 0.139 0.119 0.148 0.114 0.129 0.117 0.150 0.117 0.131 0.110 0.001 0.002 -0.001 -0.000 0.001 0.001 0.002 -0.001 0.000 0.002 0.002 0.001 -0.001 -0.000 0.002 0.001 -0.000 0.000 0.000 0.005 -0.001 -0.001 0.000 -0.000 0.000 -0.000 0.036 0.035 0.034 0.056 0.031 0.037 0.023 0.034 0.016 0.053 0.106 0.020 0.031 0.038 0.032 0.012 0.001 0.011 -0.007 -0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.526</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.597</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.893</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">53.017</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-430.48574587</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-430.47002527</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-430.47788557</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6197</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6270687E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932817</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816275786</scalar>
                  <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>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.82762"
                        xFract="0.1666667"
                        y3="1.05517"
                        yFract="0.08333294"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518"
                        xFract="0.05354702"
                        y3="2.81993"
                        yFract="0.22270636"
                        z3="7.99838"
                        zFract="0.33373442"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="-0.0000"
                        xFract="0.16666668"
                        y3="4.2207"
                        yFract="0.33333335"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80798"
                        xFract="0.89391933"
                        y3="3.91782"
                        yFract="0.30941315"
                        z3="8.49188"
                        zFract="0.35432583"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.82762"
                        xFract="0.16666625"
                        y3="7.38622"
                        yFract="0.58333297"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71594"
                        xFract="0.99088161"
                        y3="6.53273"
                        yFract="0.51592788"
                        z3="8.26019"
                        zFract="0.3446585"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.65523"
                        xFract="0.16666691"
                        y3="10.55175"
                        yFract="0.83333338"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.4554"
                        xFract="0.11494922"
                        y3="0.39017"
                        yFract="0.03081401"
                        z3="8.89227"
                        zFract="0.3710322"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48285"
                        xFract="0.41666648"
                        y3="1.05517"
                        yFract="0.08333294"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68663"
                        xFract="0.36698458"
                        y3="2.90816"
                        yFract="0.2296744"
                        z3="8.60883"
                        zFract="0.3592056"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.65523"
                        xFract="0.41666646"
                        y3="4.2207"
                        yFract="0.33333335"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.47583"
                        xFract="0.32077314"
                        y3="5.56711"
                        yFract="0.43966722"
                        z3="8.10793"
                        zFract="0.33830542"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.82762"
                        xFract="0.41666672"
                        y3="7.38622"
                        yFract="0.58333297"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70918"
                        xFract="0.38381415"
                        y3="8.49145"
                        yFract="0.67061945"
                        z3="8.25164"
                        zFract="0.34430175"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="-0.0000"
                        xFract="0.41666669"
                        y3="10.55175"
                        yFract="0.83333338"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05871"
                        xFract="0.49426673"
                        y3="12.41522"
                        yFract="0.9805025"
                        z3="8.26918"
                        zFract="0.34503361"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808"
                        xFract="0.66666627"
                        y3="1.05517"
                        yFract="0.08333294"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317"
                        xFract="0.51724263"
                        y3="2.71828"
                        yFract="0.21467846"
                        z3="8.98044"
                        zFract="0.37471112"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31047"
                        xFract="0.66666692"
                        y3="4.2207"
                        yFract="0.33333335"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19346"
                        xFract="0.55125798"
                        y3="4.96483"
                        yFract="0.39210165"
                        z3="8.38529"
                        zFract="0.34987833"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48285"
                        xFract="0.6666665"
                        y3="7.38622"
                        yFract="0.58333297"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177"
                        xFract="0.61383441"
                        y3="8.42307"
                        yFract="0.66521908"
                        z3="8.17162"
                        zFract="0.3409629"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.65523"
                        xFract="0.66666647"
                        y3="10.55175"
                        yFract="0.83333338"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86305"
                        xFract="0.64248146"
                        y3="11.31138"
                        yFract="0.8933258"
                        z3="8.53743"
                        zFract="0.35622641"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79332"
                        xFract="0.91666673"
                        y3="1.05517"
                        yFract="0.08333294"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186"
                        xFract="0.80261482"
                        y3="1.04463"
                        yFract="0.08250054"
                        z3="8.55541"
                        zFract="0.35697663"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.9657"
                        xFract="0.9166667"
                        y3="4.2207"
                        yFract="0.33333335"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34053"
                        xFract="0.78972654"
                        y3="5.55297"
                        yFract="0.4385505"
                        z3="7.30439"
                        zFract="0.30477751"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808"
                        xFract="0.91666628"
                        y3="7.38622"
                        yFract="0.58333297"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762"
                        xFract="0.80404766"
                        y3="7.92986"
                        yFract="0.6262674"
                        z3="7.9509"
                        zFract="0.3317533"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31047"
                        xFract="0.91666694"
                        y3="10.55175"
                        yFract="0.83333338"
                        z3="3.41843"
                        zFract="0.14263485"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.3424"
                        xFract="0.86187522"
                        y3="10.84094"
                        yFract="0.85617241"
                        z3="8.77197"
                        zFract="0.36601265"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="-1.52181"
                        xFract="0.19836868"
                        y3="7.65938"
                        yFract="0.60490602"
                        z3="8.42221"
                        zFract="0.35141883"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="-1.13238"
                        xFract="0.32055942"
                        y3="10.07925"
                        yFract="0.7960173"
                        z3="8.37799"
                        zFract="0.34957374"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="-3.29972"
                        xFract="0.138456"
                        y3="9.22157"
                        yFract="0.72828129"
                        z3="7.94498"
                        zFract="0.33150629"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="-5.21546"
                        xFract="0.06234623"
                        y3="10.61231"
                        yFract="0.83811616"
                        z3="8.56494"
                        zFract="0.35737427"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-3.06646"
                        xFract="0.25025611"
                        y3="11.6488"
                        yFract="0.91997383"
                        z3="8.1415"
                        zFract="0.33970613"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="0.0000"
                        xFract="0.08333334"
                        y3="2.11035"
                        yFract="0.16666668"
                        z3="4.83686"
                        zFract="0.2018192"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-1.82762"
                        xFract="-0.00000042"
                        y3="3.16552"
                        yFract="0.24999962"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-1.82762"
                        xFract="0.08333292"
                        y3="5.27587"
                        yFract="0.4166663"
                        z3="4.83686"
                        zFract="0.2018192"/>
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                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a20 a109" order="S"/>
                  <bond atomRefs2="a20 a106" order="S"/>
                  <bond atomRefs2="a20 a105" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a107" order="S"/>
                  <bond atomRefs2="a22 a109" order="S"/>
                  <bond atomRefs2="a22 a104" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a107" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a98" order="S"/>
                  <bond atomRefs2="a26 a103" order="S"/>
                  <bond atomRefs2="a26 a110" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a28 a108" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a105" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a96" order="S"/>
                  <bond atomRefs2="a30 a109" order="S"/>
                  <bond atomRefs2="a30 a108" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a96" order="S"/>
                  <bond atomRefs2="a32 a107" order="S"/>
                  <bond atomRefs2="a33 a89" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a113" order="S"/>
                  <bond atomRefs2="a34 a102" 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 a100" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a113" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a97" order="S"/>
                  <bond atomRefs2="a72 a98" order="S"/>
                  <bond atomRefs2="a73 a99" order="S"/>
                  <bond atomRefs2="a74 a100" order="S"/>
                  <bond atomRefs2="a75 a101" order="S"/>
                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a78 a104" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a81 a107" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a83 a109" order="S"/>
                  <bond atomRefs2="a84 a110" order="S"/>
                  <bond atomRefs2="a85 a111" order="S"/>
                  <bond atomRefs2="a86 a112" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a88 a113" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a92 a115" order="S"/>
                  <bond atomRefs2="a93 a116" order="S"/>
                  <bond atomRefs2="a94 a116" order="S"/>
                  <bond atomRefs2="a117 a113" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
                  <bond atomRefs2="a117 a115" order="S"/>
                  <bond atomRefs2="a117 a35" order="S"/>
               </bondArray>
               <formula concise="H26Br32Ni37O21K">
                  <atomArray count="26 32 37 21 1" elementType="H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5103.669499999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
