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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="a34 a37" order="S"/>
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                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a100" order="S"/>
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                  <bond atomRefs2="a76 a102" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
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                  <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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a88 a114" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
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                  <bond atomRefs2="a95 a116" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
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                  <bond atomRefs2="a119 a114" order="S"/>
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               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
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               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">765.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
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               <parameter dictRef="v:ldautype">
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               <parameter dictRef="v:gga">
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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               </module>
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                  </module>
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                            dictRef="cc:freeEnergy"
                            size="1"
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                            dictRef="v:noEntropyEnergy"
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                            units="nonsi:electronvolt">-0.5086</array>
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                  </module>
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                        x3="-1.82762"
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                        x3="12.91316"
                        xFract="0.92925347"
                        y3="1.16635"
                        yFract="0.09211348"
                        z3="7.92812"
                        zFract="0.3308028"/>
                  <atom elementType="O"
                        id="a99"
                        x3="2.16962"
                        xFract="0.2215913"
                        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="-1.57124"
                        xFract="0.36349749"
                        y3="11.92675"
                        yFract="0.94192517"
                        z3="10.53473"
                        zFract="0.43956426"/>
                  <atom elementType="O"
                        id="a113"
                        x3="-1.53706"
                        xFract="0.13325334"
                        y3="6.0368"
                        yFract="0.47676139"
                        z3="13.79046"
                        zFract="0.57541041"/>
                  <atom elementType="O"
                        id="a114"
                        x3="-1.30738"
                        xFract="0.26941984"
                        y3="9.08729"
                        yFract="0.71767642"
                        z3="11.52305"
                        zFract="0.48080216"/>
                  <atom elementType="O"
                        id="a115"
                        x3="9.15555"
                        xFract="0.95427493"
                        y3="8.30837"
                        yFract="0.65616055"
                        z3="10.5613"
                        zFract="0.4406729"/>
                  <atom elementType="O"
                        id="a116"
                        x3="-5.29517"
                        xFract="0.01372468"
                        y3="9.51907"
                        yFract="0.75177661"
                        z3="12.96899"
                        zFract="0.54113437"/>
                  <atom elementType="O"
                        id="a117"
                        x3="-2.9581"
                        xFract="-0.00362576"
                        y3="5.03176"
                        yFract="0.3973875"
                        z3="11.64887"
                        zFract="0.48605203"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.48551"
                        xFract="0.36085253"
                        y3="11.71128"
                        yFract="0.92490825"
                        z3="9.35953"
                        zFract="0.39052874"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-3.36272"
                        xFract="0.07397621"
                        y3="7.69779"
                        yFract="0.60793948"
                        z3="12.53651"
                        zFract="0.52308903"/>
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               <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 a50" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
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                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a110" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a50" order="S"/>
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                  <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 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"/>
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                  <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 a104" order="S"/>
                  <bond atomRefs2="a12 a111" order="S"/>
                  <bond atomRefs2="a12 a106" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a49" 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 a118" 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 a101" order="S"/>
                  <bond atomRefs2="a18 a20" 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 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 a110" order="S"/>
                  <bond atomRefs2="a26 a98" order="S"/>
                  <bond atomRefs2="a26 a103" 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 a108" order="S"/>
                  <bond atomRefs2="a30 a96" order="S"/>
                  <bond atomRefs2="a30 a109" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a107" order="S"/>
                  <bond atomRefs2="a32 a96" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a118" 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 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a88 a114" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a92 a116" order="S"/>
                  <bond atomRefs2="a94 a117" order="S"/>
                  <bond atomRefs2="a95 a116" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
                  <bond atomRefs2="a119 a117" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">2025-05-21T06:23:15.000</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"
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                  <atom elementType="O"
                        id="a116"
                        x3="-5.20427856"
                        xFract="0.0210195"
                        y3="9.54637688"
                        yFract="0.75393319"
                        z3="12.9152746"
                        zFract="0.53889308"/>
                  <atom elementType="O"
                        id="a117"
                        x3="11.65236412"
                        xFract="0.99663683"
                        y3="5.05654222"
                        yFract="0.3993447"
                        z3="11.64039313"
                        zFract="0.48569833"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.48911825"
                        xFract="0.36175527"
                        y3="11.74039073"
                        yFract="0.92720729"
                        z3="9.31021161"
                        zFract="0.38847092"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-3.27628355"
                        xFract="0.08258705"
                        y3="7.76614042"
                        yFract="0.61333751"
                        z3="12.37834075"
                        zFract="0.51648938"/>
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               <bondArray>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a111" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
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                  <bond atomRefs2="a3 a41" order="S"/>
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                  <bond atomRefs2="a3 a39" 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 a51" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a108" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a53" 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 a47" order="S"/>
                  <bond atomRefs2="a9 a55" 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"/>
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                  <bond atomRefs2="a11 a47" order="S"/>
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                  <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 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 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a104" order="S"/>
                  <bond atomRefs2="a15 a52" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a16 a118" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a102" order="S"/>
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                  <bond atomRefs2="a17 a62" order="S"/>
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                  <bond atomRefs2="a21 a67" order="S"/>
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                  <bond atomRefs2="a21 a68" order="S"/>
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                  <bond atomRefs2="a26 a98" order="S"/>
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                  <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 a118" 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="a37 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">765.0000</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="6">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="6">Ni Br H O C K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">58.69 79.90 1.00 16.00 12.01 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.00 7.00 1.00 6.00 4.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">37 32 26 22 1 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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                        z3="7.92812"
                        zFract="0.3308028"/>
                  <atom elementType="O"
                        id="a99"
                        x3="2.16962"
                        xFract="0.2215913"
                        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="-1.60484"
                        xFract="0.36431382"
                        y3="12.00562"
                        yFract="0.948154"
                        z3="10.48495"
                        zFract="0.43748717"/>
                  <atom elementType="O"
                        id="a113"
                        x3="-1.49766"
                        xFract="0.14476102"
                        y3="6.25998"
                        yFract="0.49438722"
                        z3="13.60926"
                        zFract="0.5678498"/>
                  <atom elementType="O"
                        id="a114"
                        x3="-0.99947"
                        xFract="0.29774041"
                        y3="9.27117"
                        yFract="0.73219849"
                        z3="11.42018"
                        zFract="0.47650988"/>
                  <atom elementType="O"
                        id="a115"
                        x3="9.13213"
                        xFract="0.95209699"
                        y3="8.29378"
                        yFract="0.65500829"
                        z3="10.52208"
                        zFract="0.43903643"/>
                  <atom elementType="O"
                        id="a116"
                        x3="-5.11145"
                        xFract="0.03450292"
                        y3="9.72705"
                        yFract="0.768202"
                        z3="12.78454"
                        zFract="0.53343815"/>
                  <atom elementType="O"
                        id="a117"
                        x3="11.6714"
                        xFract="0.99903923"
                        y3="5.08441"
                        yFract="0.40154558"
                        z3="11.62505"
                        zFract="0.48505813"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.49126"
                        xFract="0.36257266"
                        y3="11.7648"
                        yFract="0.92913503"
                        z3="9.31631"
                        zFract="0.38872538"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-3.15257"
                        xFract="0.09607367"
                        y3="7.8934"
                        yFract="0.62338794"
                        z3="12.17971"
                        zFract="0.50820146"/>
               </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"/>
                  <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 a49" order="S"/>
                  <bond atomRefs2="a11 a48" 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 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a104" 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 a118" 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 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a68" 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 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 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 a118" 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 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a88 a114" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">2025-05-21T06:23:15.000</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"
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                        id="a117"
                        x3="11.6413308"
                        xFract="0.99697865"
                        y3="5.08430882"
                        yFract="0.40153759"
                        z3="11.63198072"
                        zFract="0.48534732"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.49145058"
                        xFract="0.36265388"
                        y3="11.76718702"
                        yFract="0.92932355"
                        z3="9.25916722"
                        zFract="0.38634108"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-3.18857733"
                        xFract="0.091313"
                        y3="7.83520648"
                        yFract="0.61879206"
                        z3="12.21303222"
                        zFract="0.50959184"/>
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               <bondArray>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a39" 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"/>
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                  <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 a51" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a108" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a53" 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 a47" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
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                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a106" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
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                  <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 a52" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
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                  <bond atomRefs2="a15 a61" order="S"/>
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                  <bond atomRefs2="a16 a118" order="S"/>
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                  <bond atomRefs2="a16 a102" order="S"/>
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                  <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 a118" 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="a37 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a92 a116" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">765.0000</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="6">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="6">Ni Br H O C K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">58.69 79.90 1.00 16.00 12.01 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.00 7.00 1.00 6.00 4.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">37 32 26 22 1 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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                            dictRef="cc:freeEnergy"
                            size="1"
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                            units="nonsi:electronvolt">-0.5700</array>
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                        x3="12.91316"
                        xFract="0.92925347"
                        y3="1.16635"
                        yFract="0.09211348"
                        z3="7.92812"
                        zFract="0.3308028"/>
                  <atom elementType="O"
                        id="a99"
                        x3="2.16962"
                        xFract="0.2215913"
                        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="-1.62057"
                        xFract="0.36473061"
                        y3="12.04342"
                        yFract="0.95113928"
                        z3="10.4290"
                        zFract="0.43515265"/>
                  <atom elementType="O"
                        id="a113"
                        x3="-1.45181"
                        xFract="0.15575227"
                        y3="6.45891"
                        yFract="0.51009788"
                        z3="13.43609"
                        zFract="0.56062423"/>
                  <atom elementType="O"
                        id="a114"
                        x3="-0.95353"
                        xFract="0.30751763"
                        y3="9.4392"
                        yFract="0.74546881"
                        z3="11.06075"
                        zFract="0.46151257"/>
                  <atom elementType="O"
                        id="a115"
                        x3="9.11193"
                        xFract="0.95038608"
                        y3="8.28544"
                        yFract="0.65434963"
                        z3="10.49007"
                        zFract="0.43770081"/>
                  <atom elementType="O"
                        id="a116"
                        x3="-4.93148"
                        xFract="0.04792041"
                        y3="9.75512"
                        yFract="0.77041885"
                        z3="12.67749"
                        zFract="0.52897146"/>
                  <atom elementType="O"
                        id="a117"
                        x3="11.67204"
                        xFract="1.00022934"
                        y3="5.11344"
                        yFract="0.40383825"
                        z3="11.62401"
                        zFract="0.48501474"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.52322"
                        xFract="0.36397146"
                        y3="11.85558"
                        yFract="0.93630446"
                        z3="9.24032"
                        zFract="0.38555468"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-2.98082"
                        xFract="0.11171877"
                        y3="7.99212"
                        yFract="0.63118444"
                        z3="11.78802"
                        zFract="0.4918581"/>
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               <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"/>
                  <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 a106" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
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                  <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 a118" 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 a109" 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 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 a98" order="S"/>
                  <bond atomRefs2="a26 a103" 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 a118" 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 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a88 a114" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a92 a116" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">2025-05-21T06:23:15.000</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"
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                        y3="9.62468664"
                        yFract="0.76011777"
                        z3="12.80399858"
                        zFract="0.53425006"/>
                  <atom elementType="O"
                        id="a117"
                        x3="11.6333417"
                        xFract="0.99731493"
                        y3="5.10666236"
                        yFract="0.40330298"
                        z3="11.62538352"
                        zFract="0.48507205"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.49238142"
                        xFract="0.36333473"
                        y3="11.78604127"
                        yFract="0.93081258"
                        z3="9.21761372"
                        zFract="0.38460725"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-3.14154274"
                        xFract="0.09613946"
                        y3="7.87596641"
                        yFract="0.62201111"
                        z3="12.0901045"
                        zFract="0.50446265"/>
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               <bondArray>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a39" 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 a49" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="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 a51" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a108" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a53" 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 a47" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a106" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" 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 a52" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
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                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a16 a118" order="S"/>
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                  <bond atomRefs2="a16 a102" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
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                  <bond atomRefs2="a20 a109" order="S"/>
                  <bond atomRefs2="a20 a105" order="S"/>
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                  <bond atomRefs2="a21 a68" order="S"/>
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                  <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 a118" 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="a37 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a92 a116" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">765.0000</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="6">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="6">Ni Br H O C K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">58.69 79.90 1.00 16.00 12.01 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.00 7.00 1.00 6.00 4.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">37 32 26 22 1 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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                  </module>
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                            dictRef="cc:freeEnergy"
                            size="1"
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                            dictRef="v:noEntropyEnergy"
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                        z3="7.92812"
                        zFract="0.3308028"/>
                  <atom elementType="O"
                        id="a99"
                        x3="2.16962"
                        xFract="0.2215913"
                        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="-1.60768"
                        xFract="0.35786075"
                        y3="11.84712"
                        yFract="0.93563632"
                        z3="10.42225"
                        zFract="0.434871"/>
                  <atom elementType="O"
                        id="a113"
                        x3="-1.4328"
                        xFract="0.15912241"
                        y3="6.51133"
                        yFract="0.5142378"
                        z3="13.38701"
                        zFract="0.55857636"/>
                  <atom elementType="O"
                        id="a114"
                        x3="-0.90534"
                        xFract="0.30848775"
                        y3="9.3803"
                        yFract="0.74081713"
                        z3="10.35293"
                        zFract="0.43197861"/>
                  <atom elementType="O"
                        id="a115"
                        x3="9.11989"
                        xFract="0.95092379"
                        y3="8.28527"
                        yFract="0.65433621"
                        z3="10.48589"
                        zFract="0.4375264"/>
                  <atom elementType="O"
                        id="a116"
                        x3="-4.85756"
                        xFract="0.05248574"
                        y3="9.7427"
                        yFract="0.76943797"
                        z3="12.65388"
                        zFract="0.52798632"/>
                  <atom elementType="O"
                        id="a117"
                        x3="11.68006"
                        xFract="1.00111154"
                        y3="5.12189"
                        yFract="0.4045056"
                        z3="11.62424"
                        zFract="0.48502434"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.62714"
                        xFract="0.35639236"
                        y3="11.84364"
                        yFract="0.93536149"
                        z3="9.10825"
                        zFract="0.38004402"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-2.85378"
                        xFract="0.12323107"
                        y3="8.06362"
                        yFract="0.63683121"
                        z3="11.60638"
                        zFract="0.48427912"/>
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               <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"/>
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                  <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 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a99" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
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                  <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 a118" 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 a109" 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 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 a98" order="S"/>
                  <bond atomRefs2="a26 a103" 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 a114" order="S"/>
                  <bond atomRefs2="a34 a118" 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 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a88 a112" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a92 a116" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a33" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">2025-05-21T06:23:15.000</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"
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                        yFract="0.76191328"
                        z3="12.77184803"
                        zFract="0.53290857"/>
                  <atom elementType="O"
                        id="a117"
                        x3="11.6286622"
                        xFract="0.99756853"
                        y3="5.12118971"
                        yFract="0.40445029"
                        z3="11.62220894"
                        zFract="0.48493959"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.4947041"
                        xFract="0.36375355"
                        y3="11.80067055"
                        yFract="0.93196794"
                        z3="9.19713643"
                        zFract="0.38375283"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-3.08310894"
                        xFract="0.10199234"
                        y3="7.92297559"
                        yFract="0.6257237"
                        z3="11.99898654"
                        zFract="0.50066073"/>
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               <bondArray>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a39" 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 a49" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="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 a51" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a108" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a53" 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 a47" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a106" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" 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 a52" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a16 a118" order="S"/>
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                  <bond atomRefs2="a16 a102" order="S"/>
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                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
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                  <bond atomRefs2="a20 a109" order="S"/>
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                  <bond atomRefs2="a21 a67" order="S"/>
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                  <bond atomRefs2="a21 a68" order="S"/>
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                  <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 a118" 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="a37 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a92 a116" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">765.0000</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="6">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="6">Ni Br H O C K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">58.69 79.90 1.00 16.00 12.01 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.00 7.00 1.00 6.00 4.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">37 32 26 22 1 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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                        y3="1.16635"
                        yFract="0.09211348"
                        z3="7.92812"
                        zFract="0.3308028"/>
                  <atom elementType="O"
                        id="a99"
                        x3="2.16962"
                        xFract="0.2215913"
                        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="-1.60922"
                        xFract="0.36410192"
                        y3="12.00784"
                        yFract="0.94832932"
                        z3="10.40859"
                        zFract="0.43430103"/>
                  <atom elementType="O"
                        id="a113"
                        x3="-1.43437"
                        xFract="0.15947349"
                        y3="6.52294"
                        yFract="0.5151547"
                        z3="13.36871"
                        zFract="0.55781279"/>
                  <atom elementType="O"
                        id="a114"
                        x3="-0.57379"
                        xFract="0.31097634"
                        y3="8.86906"
                        yFract="0.70044152"
                        z3="9.97219"
                        zFract="0.41609213"/>
                  <atom elementType="O"
                        id="a115"
                        x3="9.11902"
                        xFract="0.95098552"
                        y3="8.28834"
                        yFract="0.65457866"
                        z3="10.48586"
                        zFract="0.43752514"/>
                  <atom elementType="O"
                        id="a116"
                        x3="-4.80793"
                        xFract="0.05530208"
                        y3="9.72806"
                        yFract="0.76828177"
                        z3="12.63568"
                        zFract="0.52722692"/>
                  <atom elementType="O"
                        id="a117"
                        x3="11.68467"
                        xFract="1.00119939"
                        y3="5.11613"
                        yFract="0.40405069"
                        z3="11.61756"
                        zFract="0.48474561"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.5925"
                        xFract="0.35797418"
                        y3="11.8237"
                        yFract="0.93378671"
                        z3="9.06387"
                        zFract="0.37819225"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-2.82399"
                        xFract="0.12310344"
                        y3="8.00879"
                        yFract="0.63250097"
                        z3="11.49935"
                        zFract="0.47981327"/>
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               <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"/>
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                  <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"/>
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                  <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 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a99" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
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                  <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 a118" 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 a109" 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 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 a98" order="S"/>
                  <bond atomRefs2="a26 a103" 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 a114" order="S"/>
                  <bond atomRefs2="a34 a118" 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 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a88 a112" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a92 a116" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a33" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">2025-05-21T06:23:15.000</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"
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                        id="a116"
                        x3="-4.95608852"
                        xFract="0.04341618"
                        y3="9.68367708"
                        yFract="0.76477659"
                        z3="12.71905889"
                        zFract="0.53070593"/>
                  <atom elementType="O"
                        id="a117"
                        x3="11.61969394"
                        xFract="0.99808967"
                        y3="5.14992065"
                        yFract="0.40671934"
                        z3="11.61623941"
                        zFract="0.48469051"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.49913819"
                        xFract="0.36424902"
                        y3="11.820898"
                        yFract="0.93356542"
                        z3="9.16679294"
                        zFract="0.38248674"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-2.96182757"
                        xFract="0.11390216"
                        y3="8.01451674"
                        yFract="0.63295324"
                        z3="11.81392977"
                        zFract="0.49293919"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a39" 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 a49" order="S"/>
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                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
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                  <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 a51" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a108" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a53" 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 a47" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a106" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a99" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
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                  <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 a52" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a16 a118" order="S"/>
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                  <bond atomRefs2="a17 a63" order="S"/>
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                  <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 a118" 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="a37 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a88 a112" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a92 a116" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">765.0000</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="6">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="6">Ni Br H O C K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">58.69 79.90 1.00 16.00 12.01 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.00 7.00 1.00 6.00 4.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">37 32 26 22 1 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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                            dictRef="cc:freeEnergy"
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                        z3="7.92812"
                        zFract="0.3308028"/>
                  <atom elementType="O"
                        id="a99"
                        x3="2.16962"
                        xFract="0.2215913"
                        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="-1.46082"
                        xFract="0.37112549"
                        y3="11.92867"
                        yFract="0.9420768"
                        z3="10.44766"
                        zFract="0.43593124"/>
                  <atom elementType="O"
                        id="a113"
                        x3="-1.43343"
                        xFract="0.15982723"
                        y3="6.53027"
                        yFract="0.5157336"
                        z3="13.36226"
                        zFract="0.55754366"/>
                  <atom elementType="O"
                        id="a114"
                        x3="-0.54188"
                        xFract="0.31211161"
                        y3="8.84254"
                        yFract="0.69834708"
                        z3="9.92888"
                        zFract="0.41428501"/>
                  <atom elementType="O"
                        id="a115"
                        x3="9.12608"
                        xFract="0.95154341"
                        y3="8.29024"
                        yFract="0.65472872"
                        z3="10.48803"
                        zFract="0.43761569"/>
                  <atom elementType="O"
                        id="a116"
                        x3="-4.80354"
                        xFract="0.05603513"
                        y3="9.73902"
                        yFract="0.76914734"
                        z3="12.63016"
                        zFract="0.5269966"/>
                  <atom elementType="O"
                        id="a117"
                        x3="11.68303"
                        xFract="1.00122583"
                        y3="5.11964"
                        yFract="0.4043279"
                        z3="11.61845"
                        zFract="0.48478275"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.50519"
                        xFract="0.36402591"
                        y3="11.82573"
                        yFract="0.93394703"
                        z3="9.10376"
                        zFract="0.37985667"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-2.81239"
                        xFract="0.12460247"
                        y3="8.02666"
                        yFract="0.63391226"
                        z3="11.48494"
                        zFract="0.47921201"/>
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               <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"/>
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                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a5 a51" order="S"/>
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                  <bond atomRefs2="a6 a108" order="S"/>
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                  <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"/>
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                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a106" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
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                  <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"/>
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                  <bond atomRefs2="a13 a60" order="S"/>
                  <bond atomRefs2="a13 a59" order="S"/>
                  <bond atomRefs2="a13 a58" order="S"/>
                  <bond atomRefs2="a14 a114" 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 a118" 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 a109" 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 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 a98" order="S"/>
                  <bond atomRefs2="a26 a103" 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 a114" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a118" order="S"/>
                  <bond atomRefs2="a34 a114" 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 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a88 a112" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a92 a116" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a33" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">2025-05-21T06:23:15.000</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"
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                  <atom elementType="O"
                        id="a116"
                        x3="-4.89286592"
                        xFract="0.04939969"
                        y3="9.72569993"
                        yFract="0.76809538"
                        z3="12.6612143"
                        zFract="0.52829235"/>
                  <atom elementType="O"
                        id="a117"
                        x3="11.61024582"
                        xFract="0.99880129"
                        y3="5.18430648"
                        yFract="0.40943499"
                        z3="11.60900039"
                        zFract="0.48438846"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.50186858"
                        xFract="0.36490657"
                        y3="11.84227909"
                        yFract="0.93525401"
                        z3="9.13816375"
                        zFract="0.38129218"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-2.85516706"
                        xFract="0.12464965"
                        y3="8.10194689"
                        yFract="0.63985811"
                        z3="11.62609196"
                        zFract="0.48510161"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a111" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
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                  <bond atomRefs2="a3 a40" order="S"/>
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                  <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 a51" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a108" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a53" 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 a47" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a106" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a99" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
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                  <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 a52" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
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                  <bond atomRefs2="a17 a62" order="S"/>
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                  <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 a118" 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="a37 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a88 a112" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a92 a116" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a33" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">765.0000</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="6">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="6">Ni Br H O C K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">58.69 79.90 1.00 16.00 12.01 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.00 7.00 1.00 6.00 4.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">37 32 26 22 1 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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                        zFract="0.3308028"/>
                  <atom elementType="O"
                        id="a99"
                        x3="2.16962"
                        xFract="0.2215913"
                        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="-1.50684"
                        xFract="0.36889328"
                        y3="11.95185"
                        yFract="0.94390746"
                        z3="10.46337"
                        zFract="0.43658674"/>
                  <atom elementType="O"
                        id="a113"
                        x3="-1.42489"
                        xFract="0.16239401"
                        y3="6.58048"
                        yFract="0.51969898"
                        z3="13.33825"
                        zFract="0.55654183"/>
                  <atom elementType="O"
                        id="a114"
                        x3="-0.50382"
                        xFract="0.31434196"
                        y3="8.8331"
                        yFract="0.69760155"
                        z3="9.90533"
                        zFract="0.41330238"/>
                  <atom elementType="O"
                        id="a115"
                        x3="9.15187"
                        xFract="0.95366192"
                        y3="8.29922"
                        yFract="0.65543792"
                        z3="10.4931"
                        zFract="0.43782724"/>
                  <atom elementType="O"
                        id="a116"
                        x3="-4.78292"
                        xFract="0.05974995"
                        y3="9.79738"
                        yFract="0.77375637"
                        z3="12.60581"
                        zFract="0.52598059"/>
                  <atom elementType="O"
                        id="a117"
                        x3="11.67548"
                        xFract="1.00256695"
                        y3="5.16668"
                        yFract="0.40804292"
                        z3="11.62015"
                        zFract="0.48485368"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.50226"
                        xFract="0.36460816"
                        y3="11.8354"
                        yFract="0.93471073"
                        z3="9.11925"
                        zFract="0.380503"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-2.76721"
                        xFract="0.13099691"
                        y3="8.11034"
                        yFract="0.64052096"
                        z3="11.46766"
                        zFract="0.478491"/>
               </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"/>
                  <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 a106" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" 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 a114" 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 a118" 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 a109" 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 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 a98" order="S"/>
                  <bond atomRefs2="a26 a103" 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 a114" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a114" order="S"/>
                  <bond atomRefs2="a34 a118" 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 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a88 a112" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a92 a116" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a33" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">2025-05-20T15:50:20.000</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"
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                        xFract="0.01372463"
                        y3="9.51906992"
                        yFract="0.7517766"
                        z3="12.968991"
                        zFract="0.54113441"/>
                  <atom elementType="O"
                        id="a117"
                        x3="11.66283161"
                        xFract="0.99637404"
                        y3="5.03175705"
                        yFract="0.39738727"
                        z3="11.64886953"
                        zFract="0.48605201"/>
                  <atom elementType="C"
                        id="a118"
                        x3="-1.485506"
                        xFract="0.36085277"
                        y3="11.71127904"
                        yFract="0.92490817"
                        z3="9.35953186"
                        zFract="0.39052882"/>
                  <atom elementType="K"
                        id="a119"
                        x3="-3.36272002"
                        xFract="0.07397606"
                        y3="7.69778636"
                        yFract="0.60793919"
                        z3="12.53650972"
                        zFract="0.52308902"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a111" 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 a39" 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 a51" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a108" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a53" 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 a47" order="S"/>
                  <bond atomRefs2="a9 a55" 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 a49" order="S"/>
                  <bond atomRefs2="a11 a48" 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 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a104" order="S"/>
                  <bond atomRefs2="a15 a52" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a16 a118" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a102" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a55" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a101" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <bond atomRefs2="a19 a66" 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 a67" 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 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 a118" 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="a37 a118" 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 a113" order="S"/>
                  <bond atomRefs2="a87 a113" order="S"/>
                  <bond atomRefs2="a88 a112" order="S"/>
                  <bond atomRefs2="a89 a114" order="S"/>
                  <bond atomRefs2="a90 a115" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a119 a116" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
               </bondArray>
               <formula concise="CH26Br32Ni37O22K">
                  <atomArray count="1 26 32 37 22 1" elementType="C H Br Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5131.679599999997</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">765.0000</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="6">2 -1 -1 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="6">5.5 0 0 0 0 0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="6">0 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="6">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="6">Ni Br H O C K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">58.69 79.90 1.00 16.00 12.01 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.00 7.00 1.00 6.00 4.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">37 32 26 22 1 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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               </module>
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                  </module>
               </property>
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                            dictRef="cc:freeEnergy"
                            size="1"
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                            dictRef="v:noEntropyEnergy"
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                        x3="-0.0000"
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         </module>
      </module>
   </module>
</module>
