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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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                        zFract="0.28550182"/>
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                        zFract="0.29611658"/>
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                        zFract="0.37258385"/>
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                        zFract="0.33080269"/>
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                        zFract="0.33689257"/>
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                        zFract="0.40609649"/>
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                        zFract="0.37848209"/>
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                        z3="7.89544266"
                        zFract="0.32943933"/>
                  <atom elementType="O"
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                        yFract="0.00473341"
                        z3="9.83044478"
                        zFract="0.41017778"/>
                  <atom elementType="O"
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                        y3="7.45816841"
                        yFract="0.58901516"
                        z3="7.90887194"
                        zFract="0.32999967"/>
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                        y3="4.2076019"
                        yFract="0.33229892"
                        z3="7.69236395"
                        zFract="0.32096582"/>
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                        x3="4.51406811"
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                        y3="10.38464951"
                        yFract="0.82013648"
                        z3="8.05130248"
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                  <atom elementType="O"
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                        y3="7.35201418"
                        yFract="0.58063154"
                        z3="7.6316947"
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                        z3="7.92873018"
                        zFract="0.33082826"/>
                  <atom elementType="O"
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                        yFract="0.19197726"
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                  <atom elementType="O"
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                        x3="-0.2590993"
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                        y3="9.21704061"
                        yFract="0.72792358"
                        z3="10.34945951"
                        zFract="0.4318338"/>
                  <atom elementType="C"
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                        x3="-0.93804966"
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                        y3="8.68532463"
                        yFract="0.68593086"
                        z3="9.863345"
                        zFract="0.41155055"/>
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               <bondArray>
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                  <bond atomRefs2="a4 a101" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a97" order="S"/>
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                  <bond atomRefs2="a11 a57" order="S"/>
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                  <bond atomRefs2="a12 a95" order="S"/>
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                  <bond atomRefs2="a18 a92" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
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                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">717.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 17 17 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.348</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.198</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.530</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">52.076</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-372.88358239</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-372.88358239</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-372.88358239</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0292</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3053087E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a2"
                        x3="-0.84518251"
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                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
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                        id="a3"
                        x3="-0.0000"
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                        y3="4.22069975"
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                        z3="3.41843131"
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                        id="a4"
                        x3="10.80797748"
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                        y3="3.91781581"
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                        z3="8.49187548"
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                        id="a5"
                        x3="-1.8276166"
                        xFract="0.16666667"
                        y3="7.38622456"
                        yFract="0.58333333"
                        z3="3.41843131"
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
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                        id="a7"
                        x3="-3.6552332"
                        xFract="0.16666667"
                        y3="10.55174937"
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                        z3="3.41843131"
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                        id="a8"
                        x3="1.45539997"
                        xFract="0.11494919"
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                        yFract="0.03081395"
                        z3="8.89227237"
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                        id="a9"
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                        x3="3.68662977"
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                        y3="2.90815897"
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                        z3="8.60883436"
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                  <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 a98" order="S"/>
                  <bond atomRefs2="a22 a100" order="S"/>
                  <bond atomRefs2="a22 a95" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module 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">2025-05-16T17:50:03.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932817</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816275786</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302564</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.82761668"
                        xFract="0.16666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518254"
                        xFract="0.05354681"
                        y3="2.81992915"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797747"
                        xFract="0.89391899"
                        y3="3.91781583"
                        yFract="0.30941282"
                        z3="8.49187549"
                        zFract="0.35432564"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.82761653"
                        xFract="0.16666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593936"
                        xFract="0.99088139"
                        y3="6.53272559"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.65523313"
                        xFract="0.16666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.45540004"
                        xFract="0.11494919"
                        y3="0.39016929"
                        yFract="0.03081395"
                        z3="8.89227236"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284988"
                        xFract="0.41666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68662983"
                        xFract="0.36698453"
                        y3="2.90815891"
                        yFract="0.22967431"
                        z3="8.60883441"
                        zFract="0.35920578"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.65523328"
                        xFract="0.41666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.47582811"
                        xFract="0.32077311"
                        y3="5.56711263"
                        yFract="0.43966743"
                        z3="8.10793077"
                        zFract="0.33830545"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.82761668"
                        xFract="0.41666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70917906"
                        xFract="0.38381413"
                        y3="8.49145105"
                        yFract="0.67061953"
                        z3="8.25163728"
                        zFract="0.34430164"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05870838"
                        xFract="0.4942668"
                        y3="12.41522465"
                        yFract="0.98050287"
                        z3="8.26918037"
                        zFract="0.34503363"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808308"
                        xFract="0.66666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317"
                        xFract="0.51724267"
                        y3="2.71828111"
                        yFract="0.21467855"
                        z3="8.98044103"
                        zFract="0.37471116"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31046648"
                        xFract="0.66666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19345644"
                        xFract="0.55125774"
                        y3="4.96483001"
                        yFract="0.39210165"
                        z3="8.38528608"
                        zFract="0.34987817"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48284988"
                        xFract="0.66666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177293"
                        xFract="0.61383445"
                        y3="8.42306583"
                        yFract="0.66521875"
                        z3="8.17162458"
                        zFract="0.34096309"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.65523328"
                        xFract="0.66666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86304526"
                        xFract="0.64248098"
                        y3="11.31137601"
                        yFract="0.89332549"
                        z3="8.53742681"
                        zFract="0.35622628"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79331629"
                        xFract="0.91666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186352"
                        xFract="0.80261489"
                        y3="1.04462559"
                        yFract="0.08250019"
                        z3="8.55541184"
                        zFract="0.35697671"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.96569969"
                        xFract="0.91666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34052567"
                        xFract="0.78972619"
                        y3="5.55296856"
                        yFract="0.43855039"
                        z3="7.3043929"
                        zFract="0.30477763"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808308"
                        xFract="0.91666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762208"
                        xFract="0.80404798"
                        y3="7.92986453"
                        yFract="0.62626776"
                        z3="7.95090164"
                        zFract="0.33175337"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31046648"
                        xFract="0.91666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.34240443"
                        xFract="0.86187535"
                        y3="10.84093572"
                        yFract="0.85617207"
                        z3="8.77196704"
                        zFract="0.36601253"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="-1.521807"
                        xFract="0.19836888"
                        y3="7.65937993"
                        yFract="0.60490601"
                        z3="8.42220953"
                        zFract="0.35141881"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="-1.13237838"
                        xFract="0.32055935"
                        y3="10.0792455"
                        yFract="0.79601694"
                        z3="8.37798858"
                        zFract="0.34957368"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="-3.29971513"
                        xFract="0.13845644"
                        y3="9.22157263"
                        yFract="0.7282815"
                        z3="7.94497621"
                        zFract="0.33150613"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="-5.2154567"
                        xFract="0.0623463"
                        y3="10.61230607"
                        yFract="0.83811585"
                        z3="8.56494324"
                        zFract="0.35737441"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-3.06646425"
                        xFract="0.25025568"
                        y3="11.64879639"
                        yFract="0.91997355"
                        z3="8.14149606"
                        zFract="0.33970597"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-1.8276166"
                        xFract="0.0000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-1.82761668"
                        xFract="0.08333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="-3.6552332"
                        xFract="0.0000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="-3.65523328"
                        xFract="0.08333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="-5.48284981"
                        xFract="0.0000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="-5.48284988"
                        xFract="0.08333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="3.6552332"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="3.65523313"
                        xFract="0.33333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="1.8276166"
                        xFract="0.2500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="1.82761653"
                        xFract="0.33333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="-0.00000007"
                        xFract="0.33333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="-1.8276166"
                        xFract="0.2500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="-1.82761667"
                        xFract="0.33333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="7.31046641"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="7.31046634"
                        xFract="0.58333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="5.48284981"
                        xFract="0.5000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="5.48284973"
                        xFract="0.58333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="3.6552332"
                        xFract="0.5000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="3.65523313"
                        xFract="0.58333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="1.8276166"
                        xFract="0.5000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.82761653"
                        xFract="0.58333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="10.96569961"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.96569954"
                        xFract="0.83333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a64"
                        x3="9.13808301"
                        xFract="0.7500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="9.13808294"
                        xFract="0.83333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="7.31046641"
                        xFract="0.7500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="7.31046634"
                        xFract="0.83333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a68"
                        x3="5.48284981"
                        xFract="0.7500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
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                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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                        x3="7.73277926"
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                        y3="10.04979687"
                        yFract="0.79369121"
                        z3="6.79850499"
                        zFract="0.28366933"/>
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                        y3="5.15382729"
                        yFract="0.40702787"
                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        zFract="0.29696074"/>
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                        zFract="0.37848209"/>
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                  <atom elementType="O"
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                        yFract="0.00473341"
                        z3="9.83044478"
                        zFract="0.41017778"/>
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                        yFract="0.58901516"
                        z3="7.90887194"
                        zFract="0.32999967"/>
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                        y3="4.2076019"
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                        z3="7.69236395"
                        zFract="0.32096582"/>
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                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.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">717.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 17 17 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.344</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.206</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.548</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">52.099</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-372.73952712</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-372.73952711</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-372.73952711</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0561</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1392354E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        x3="1.8276166"
                        xFract="0.16666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a2"
                        x3="-0.84518251"
                        xFract="0.05354681"
                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
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                        id="a3"
                        x3="0.0000"
                        xFract="0.16666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
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                        id="a4"
                        x3="10.80797748"
                        xFract="0.89391899"
                        y3="3.91781581"
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                        z3="8.49187548"
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                        id="a5"
                        x3="-1.8276166"
                        xFract="0.16666667"
                        y3="7.38622456"
                        yFract="0.58333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
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                        id="a7"
                        x3="-3.6552332"
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                        yFract="0.83333333"
                        z3="3.41843131"
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                        id="a8"
                        x3="1.45539997"
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                        y3="0.39016931"
                        yFract="0.03081395"
                        z3="8.89227237"
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                        id="a9"
                        x3="5.48284981"
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                        x3="3.68662977"
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                        x3="3.6552332"
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                        id="a12"
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                        x3="0.70917903"
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                        x3="0.0000"
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                  <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 a98" order="S"/>
                  <bond atomRefs2="a22 a100" order="S"/>
                  <bond atomRefs2="a22 a95" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module 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">2025-05-16T17:50:03.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932817</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816275786</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302564</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.82761668"
                        xFract="0.16666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518254"
                        xFract="0.05354681"
                        y3="2.81992915"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797747"
                        xFract="0.89391899"
                        y3="3.91781583"
                        yFract="0.30941282"
                        z3="8.49187549"
                        zFract="0.35432564"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.82761653"
                        xFract="0.16666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593936"
                        xFract="0.99088139"
                        y3="6.53272559"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.65523313"
                        xFract="0.16666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.45540004"
                        xFract="0.11494919"
                        y3="0.39016929"
                        yFract="0.03081395"
                        z3="8.89227236"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284988"
                        xFract="0.41666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68662983"
                        xFract="0.36698453"
                        y3="2.90815891"
                        yFract="0.22967431"
                        z3="8.60883441"
                        zFract="0.35920578"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.65523328"
                        xFract="0.41666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.47582811"
                        xFract="0.32077311"
                        y3="5.56711263"
                        yFract="0.43966743"
                        z3="8.10793077"
                        zFract="0.33830545"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.82761668"
                        xFract="0.41666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70917906"
                        xFract="0.38381413"
                        y3="8.49145105"
                        yFract="0.67061953"
                        z3="8.25163728"
                        zFract="0.34430164"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05870838"
                        xFract="0.4942668"
                        y3="12.41522465"
                        yFract="0.98050287"
                        z3="8.26918037"
                        zFract="0.34503363"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808308"
                        xFract="0.66666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317"
                        xFract="0.51724267"
                        y3="2.71828111"
                        yFract="0.21467855"
                        z3="8.98044103"
                        zFract="0.37471116"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31046648"
                        xFract="0.66666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19345644"
                        xFract="0.55125774"
                        y3="4.96483001"
                        yFract="0.39210165"
                        z3="8.38528608"
                        zFract="0.34987817"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48284988"
                        xFract="0.66666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177293"
                        xFract="0.61383445"
                        y3="8.42306583"
                        yFract="0.66521875"
                        z3="8.17162458"
                        zFract="0.34096309"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.65523328"
                        xFract="0.66666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86304526"
                        xFract="0.64248098"
                        y3="11.31137601"
                        yFract="0.89332549"
                        z3="8.53742681"
                        zFract="0.35622628"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79331629"
                        xFract="0.91666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186352"
                        xFract="0.80261489"
                        y3="1.04462559"
                        yFract="0.08250019"
                        z3="8.55541184"
                        zFract="0.35697671"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.96569969"
                        xFract="0.91666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34052567"
                        xFract="0.78972619"
                        y3="5.55296856"
                        yFract="0.43855039"
                        z3="7.3043929"
                        zFract="0.30477763"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808308"
                        xFract="0.91666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762208"
                        xFract="0.80404798"
                        y3="7.92986453"
                        yFract="0.62626776"
                        z3="7.95090164"
                        zFract="0.33175337"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31046648"
                        xFract="0.91666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.34240443"
                        xFract="0.86187535"
                        y3="10.84093572"
                        yFract="0.85617207"
                        z3="8.77196704"
                        zFract="0.36601253"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="-1.521807"
                        xFract="0.19836888"
                        y3="7.65937993"
                        yFract="0.60490601"
                        z3="8.42220953"
                        zFract="0.35141881"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="-1.13237838"
                        xFract="0.32055935"
                        y3="10.0792455"
                        yFract="0.79601694"
                        z3="8.37798858"
                        zFract="0.34957368"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="-3.29971513"
                        xFract="0.13845644"
                        y3="9.22157263"
                        yFract="0.7282815"
                        z3="7.94497621"
                        zFract="0.33150613"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="-5.2154567"
                        xFract="0.0623463"
                        y3="10.61230607"
                        yFract="0.83811585"
                        z3="8.56494324"
                        zFract="0.35737441"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-3.06646425"
                        xFract="0.25025568"
                        y3="11.64879639"
                        yFract="0.91997355"
                        z3="8.14149606"
                        zFract="0.33970597"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-1.8276166"
                        xFract="0.0000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-1.82761668"
                        xFract="0.08333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="-3.6552332"
                        xFract="0.0000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="-3.65523328"
                        xFract="0.08333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="-5.48284981"
                        xFract="0.0000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="-5.48284988"
                        xFract="0.08333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="3.6552332"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="3.65523313"
                        xFract="0.33333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="1.8276166"
                        xFract="0.2500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="1.82761653"
                        xFract="0.33333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="-0.00000007"
                        xFract="0.33333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="-1.8276166"
                        xFract="0.2500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="-1.82761667"
                        xFract="0.33333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="7.31046641"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="7.31046634"
                        xFract="0.58333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="5.48284981"
                        xFract="0.5000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="5.48284973"
                        xFract="0.58333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="3.6552332"
                        xFract="0.5000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="3.65523313"
                        xFract="0.58333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="1.8276166"
                        xFract="0.5000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.82761653"
                        xFract="0.58333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="10.96569961"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.96569954"
                        xFract="0.83333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a64"
                        x3="9.13808301"
                        xFract="0.7500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="9.13808294"
                        xFract="0.83333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="7.31046641"
                        xFract="0.7500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="7.31046634"
                        xFract="0.83333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a68"
                        x3="5.48284981"
                        xFract="0.7500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
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                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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                        x3="7.73277926"
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                        yFract="0.79369121"
                        z3="6.79850499"
                        zFract="0.28366933"/>
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                        y3="5.15382729"
                        yFract="0.40702787"
                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        zFract="0.37848209"/>
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                        zFract="0.32943933"/>
                  <atom elementType="O"
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                        yFract="0.00473341"
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                        y3="7.45816841"
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                        zFract="0.32999967"/>
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                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
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                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
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               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.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">717.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 17 17 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.341</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.257</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.485</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">52.083</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-372.55111151</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-372.55111150</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-372.55111151</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0663</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3344172E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
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                        id="a2"
                        x3="-0.84518251"
                        xFract="0.05354681"
                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
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                        x3="0.0000"
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                        y3="4.22069975"
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                        id="a4"
                        x3="10.80797748"
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                        y3="3.91781581"
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                        z3="8.49187548"
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                        id="a5"
                        x3="-1.8276166"
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                        y3="7.38622456"
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                        z3="3.41843131"
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
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                        x3="-3.6552332"
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                        z3="3.41843131"
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                        id="a8"
                        x3="1.45539997"
                        xFract="0.11494919"
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                        yFract="0.03081395"
                        z3="8.89227237"
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                        x3="3.68662977"
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                  <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 a98" order="S"/>
                  <bond atomRefs2="a22 a100" order="S"/>
                  <bond atomRefs2="a22 a95" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module 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">2025-05-16T17:50:03.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932817</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816275786</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302564</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.82761668"
                        xFract="0.16666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518254"
                        xFract="0.05354681"
                        y3="2.81992915"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797747"
                        xFract="0.89391899"
                        y3="3.91781583"
                        yFract="0.30941282"
                        z3="8.49187549"
                        zFract="0.35432564"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.82761653"
                        xFract="0.16666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593936"
                        xFract="0.99088139"
                        y3="6.53272559"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.65523313"
                        xFract="0.16666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.45540004"
                        xFract="0.11494919"
                        y3="0.39016929"
                        yFract="0.03081395"
                        z3="8.89227236"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284988"
                        xFract="0.41666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68662983"
                        xFract="0.36698453"
                        y3="2.90815891"
                        yFract="0.22967431"
                        z3="8.60883441"
                        zFract="0.35920578"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.65523328"
                        xFract="0.41666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.47582811"
                        xFract="0.32077311"
                        y3="5.56711263"
                        yFract="0.43966743"
                        z3="8.10793077"
                        zFract="0.33830545"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.82761668"
                        xFract="0.41666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70917906"
                        xFract="0.38381413"
                        y3="8.49145105"
                        yFract="0.67061953"
                        z3="8.25163728"
                        zFract="0.34430164"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05870838"
                        xFract="0.4942668"
                        y3="12.41522465"
                        yFract="0.98050287"
                        z3="8.26918037"
                        zFract="0.34503363"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808308"
                        xFract="0.66666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317"
                        xFract="0.51724267"
                        y3="2.71828111"
                        yFract="0.21467855"
                        z3="8.98044103"
                        zFract="0.37471116"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31046648"
                        xFract="0.66666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19345644"
                        xFract="0.55125774"
                        y3="4.96483001"
                        yFract="0.39210165"
                        z3="8.38528608"
                        zFract="0.34987817"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48284988"
                        xFract="0.66666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177293"
                        xFract="0.61383445"
                        y3="8.42306583"
                        yFract="0.66521875"
                        z3="8.17162458"
                        zFract="0.34096309"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.65523328"
                        xFract="0.66666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86304526"
                        xFract="0.64248098"
                        y3="11.31137601"
                        yFract="0.89332549"
                        z3="8.53742681"
                        zFract="0.35622628"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79331629"
                        xFract="0.91666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186352"
                        xFract="0.80261489"
                        y3="1.04462559"
                        yFract="0.08250019"
                        z3="8.55541184"
                        zFract="0.35697671"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.96569969"
                        xFract="0.91666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34052567"
                        xFract="0.78972619"
                        y3="5.55296856"
                        yFract="0.43855039"
                        z3="7.3043929"
                        zFract="0.30477763"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808308"
                        xFract="0.91666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762208"
                        xFract="0.80404798"
                        y3="7.92986453"
                        yFract="0.62626776"
                        z3="7.95090164"
                        zFract="0.33175337"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31046648"
                        xFract="0.91666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.34240443"
                        xFract="0.86187535"
                        y3="10.84093572"
                        yFract="0.85617207"
                        z3="8.77196704"
                        zFract="0.36601253"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="-1.521807"
                        xFract="0.19836888"
                        y3="7.65937993"
                        yFract="0.60490601"
                        z3="8.42220953"
                        zFract="0.35141881"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="-1.13237838"
                        xFract="0.32055935"
                        y3="10.0792455"
                        yFract="0.79601694"
                        z3="8.37798858"
                        zFract="0.34957368"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="-3.29971513"
                        xFract="0.13845644"
                        y3="9.22157263"
                        yFract="0.7282815"
                        z3="7.94497621"
                        zFract="0.33150613"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="-5.2154567"
                        xFract="0.0623463"
                        y3="10.61230607"
                        yFract="0.83811585"
                        z3="8.56494324"
                        zFract="0.35737441"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-3.06646425"
                        xFract="0.25025568"
                        y3="11.64879639"
                        yFract="0.91997355"
                        z3="8.14149606"
                        zFract="0.33970597"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-1.8276166"
                        xFract="0.0000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-1.82761668"
                        xFract="0.08333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="-3.6552332"
                        xFract="0.0000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="-3.65523328"
                        xFract="0.08333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="-5.48284981"
                        xFract="0.0000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="-5.48284988"
                        xFract="0.08333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="3.6552332"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="3.65523313"
                        xFract="0.33333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="1.8276166"
                        xFract="0.2500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="1.82761653"
                        xFract="0.33333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="-0.00000007"
                        xFract="0.33333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="-1.8276166"
                        xFract="0.2500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="-1.82761667"
                        xFract="0.33333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="7.31046641"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="7.31046634"
                        xFract="0.58333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="5.48284981"
                        xFract="0.5000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="5.48284973"
                        xFract="0.58333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="3.6552332"
                        xFract="0.5000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="3.65523313"
                        xFract="0.58333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="1.8276166"
                        xFract="0.5000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.82761653"
                        xFract="0.58333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="10.96569961"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.96569954"
                        xFract="0.83333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a64"
                        x3="9.13808301"
                        xFract="0.7500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="9.13808294"
                        xFract="0.83333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="7.31046641"
                        xFract="0.7500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="7.31046634"
                        xFract="0.83333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a68"
                        x3="5.48284981"
                        xFract="0.7500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
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                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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                        x3="7.73277926"
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                        yFract="0.79369121"
                        z3="6.79850499"
                        zFract="0.28366933"/>
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                        x3="-1.75830717"
                        xFract="0.08325436"
                        y3="5.15382729"
                        yFract="0.40702787"
                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        zFract="0.32943933"/>
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                        yFract="0.00473341"
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                        yFract="0.58901516"
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                        zFract="0.32999967"/>
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                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a97" order="S"/>
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                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.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">717.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 17 17 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.604</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.713</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">48.281</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">53.599</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-372.50055007</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-372.50010966</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-372.50032987</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0977</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2462287E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        x3="1.8276166"
                        xFract="0.16666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
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                        id="a2"
                        x3="-0.84518251"
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                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
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                        x3="0.0000"
                        xFract="0.16666667"
                        y3="4.22069975"
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                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a4"
                        x3="10.80797748"
                        xFract="0.89391899"
                        y3="3.91781581"
                        yFract="0.30941282"
                        z3="8.49187548"
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                        id="a5"
                        x3="-1.8276166"
                        xFract="0.16666667"
                        y3="7.38622456"
                        yFract="0.58333333"
                        z3="3.41843131"
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
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                        id="a7"
                        x3="-3.6552332"
                        xFract="0.16666667"
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                        z3="3.41843131"
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                        id="a8"
                        x3="1.45539997"
                        xFract="0.11494919"
                        y3="0.39016931"
                        yFract="0.03081395"
                        z3="8.89227237"
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                        id="a9"
                        x3="5.48284981"
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                        y3="1.05517494"
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                        id="a10"
                        x3="3.68662977"
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                        x3="1.4758281"
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                        x3="0.0000"
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                  <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 a98" order="S"/>
                  <bond atomRefs2="a22 a100" order="S"/>
                  <bond atomRefs2="a22 a95" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a86" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module 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">2025-05-16T17:50:03.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932817</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816275786</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302564</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.82761668"
                        xFract="0.16666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518254"
                        xFract="0.05354681"
                        y3="2.81992915"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797747"
                        xFract="0.89391899"
                        y3="3.91781583"
                        yFract="0.30941282"
                        z3="8.49187549"
                        zFract="0.35432564"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.82761653"
                        xFract="0.16666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593936"
                        xFract="0.99088139"
                        y3="6.53272559"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.65523313"
                        xFract="0.16666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.45540004"
                        xFract="0.11494919"
                        y3="0.39016929"
                        yFract="0.03081395"
                        z3="8.89227236"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284988"
                        xFract="0.41666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68662983"
                        xFract="0.36698453"
                        y3="2.90815891"
                        yFract="0.22967431"
                        z3="8.60883441"
                        zFract="0.35920578"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.65523328"
                        xFract="0.41666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.47582811"
                        xFract="0.32077311"
                        y3="5.56711263"
                        yFract="0.43966743"
                        z3="8.10793077"
                        zFract="0.33830545"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.82761668"
                        xFract="0.41666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70917906"
                        xFract="0.38381413"
                        y3="8.49145105"
                        yFract="0.67061953"
                        z3="8.25163728"
                        zFract="0.34430164"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05870838"
                        xFract="0.4942668"
                        y3="12.41522465"
                        yFract="0.98050287"
                        z3="8.26918037"
                        zFract="0.34503363"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808308"
                        xFract="0.66666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317"
                        xFract="0.51724267"
                        y3="2.71828111"
                        yFract="0.21467855"
                        z3="8.98044103"
                        zFract="0.37471116"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31046648"
                        xFract="0.66666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19345644"
                        xFract="0.55125774"
                        y3="4.96483001"
                        yFract="0.39210165"
                        z3="8.38528608"
                        zFract="0.34987817"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48284988"
                        xFract="0.66666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177293"
                        xFract="0.61383445"
                        y3="8.42306583"
                        yFract="0.66521875"
                        z3="8.17162458"
                        zFract="0.34096309"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.65523328"
                        xFract="0.66666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86304526"
                        xFract="0.64248098"
                        y3="11.31137601"
                        yFract="0.89332549"
                        z3="8.53742681"
                        zFract="0.35622628"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79331629"
                        xFract="0.91666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186352"
                        xFract="0.80261489"
                        y3="1.04462559"
                        yFract="0.08250019"
                        z3="8.55541184"
                        zFract="0.35697671"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.96569969"
                        xFract="0.91666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34052567"
                        xFract="0.78972619"
                        y3="5.55296856"
                        yFract="0.43855039"
                        z3="7.3043929"
                        zFract="0.30477763"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808308"
                        xFract="0.91666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762208"
                        xFract="0.80404798"
                        y3="7.92986453"
                        yFract="0.62626776"
                        z3="7.95090164"
                        zFract="0.33175337"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31046648"
                        xFract="0.91666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.34240443"
                        xFract="0.86187535"
                        y3="10.84093572"
                        yFract="0.85617207"
                        z3="8.77196704"
                        zFract="0.36601253"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="-1.521807"
                        xFract="0.19836888"
                        y3="7.65937993"
                        yFract="0.60490601"
                        z3="8.42220953"
                        zFract="0.35141881"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="-1.13237838"
                        xFract="0.32055935"
                        y3="10.0792455"
                        yFract="0.79601694"
                        z3="8.37798858"
                        zFract="0.34957368"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="-3.29971513"
                        xFract="0.13845644"
                        y3="9.22157263"
                        yFract="0.7282815"
                        z3="7.94497621"
                        zFract="0.33150613"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="-5.2154567"
                        xFract="0.0623463"
                        y3="10.61230607"
                        yFract="0.83811585"
                        z3="8.56494324"
                        zFract="0.35737441"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-3.06646425"
                        xFract="0.25025568"
                        y3="11.64879639"
                        yFract="0.91997355"
                        z3="8.14149606"
                        zFract="0.33970597"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-1.8276166"
                        xFract="0.0000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-1.82761668"
                        xFract="0.08333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="-3.6552332"
                        xFract="0.0000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="-3.65523328"
                        xFract="0.08333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="-5.48284981"
                        xFract="0.0000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="-5.48284988"
                        xFract="0.08333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="3.6552332"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="3.65523313"
                        xFract="0.33333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="1.8276166"
                        xFract="0.2500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="1.82761653"
                        xFract="0.33333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="-0.00000007"
                        xFract="0.33333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="-1.8276166"
                        xFract="0.2500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="-1.82761667"
                        xFract="0.33333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="7.31046641"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="7.31046634"
                        xFract="0.58333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="5.48284981"
                        xFract="0.5000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="5.48284973"
                        xFract="0.58333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="3.6552332"
                        xFract="0.5000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="3.65523313"
                        xFract="0.58333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="1.8276166"
                        xFract="0.5000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.82761653"
                        xFract="0.58333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="10.96569961"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.96569954"
                        xFract="0.83333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a64"
                        x3="9.13808301"
                        xFract="0.7500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="9.13808294"
                        xFract="0.83333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="7.31046641"
                        xFract="0.7500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="7.31046634"
                        xFract="0.83333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a68"
                        x3="5.48284981"
                        xFract="0.7500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
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                        x3="5.48284973"
                        xFract="0.83333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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                        x3="7.73277926"
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                        y3="10.04979687"
                        yFract="0.79369121"
                        z3="6.79850499"
                        zFract="0.28366933"/>
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                        yFract="0.40702787"
                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        zFract="0.41017778"/>
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                        zFract="0.32999967"/>
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                        z3="7.69236395"
                        zFract="0.32096582"/>
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                  <bond atomRefs2="a10 a20" order="S"/>
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                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a86" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.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">717.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 17 17 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="104">1.619 1.035 1.625 1.076 1.626 1.106 1.625 1.032 1.403 1.597 1.588 1.022 1.272 1.005 1.610 1.023 1.627 1.297 1.622 1.555 1.623 1.006 1.622 1.225 1.605 1.551 1.215 0.946 1.561 1.011 1.413 0.985 -0.044 0.928 0.962 0.966 1.013 0.000 0.001 -0.000 0.002 0.000 0.001 0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.000 0.001 0.000 0.000 0.002 0.000 0.001 -0.000 0.002 0.000 0.001 0.001 0.001 0.001 0.000 0.000 0.000 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.444</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.502</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">46.975</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">51.921</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-372.71420503</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-372.71420503</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-372.71420503</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1427</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1047603E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
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                        x3="1.8276166"
                        xFract="0.16666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518251"
                        xFract="0.05354681"
                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
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                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797748"
                        xFract="0.89391899"
                        y3="3.91781581"
                        yFract="0.30941282"
                        z3="8.49187548"
                        zFract="0.35432564"/>
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                        id="a5"
                        x3="-1.8276166"
                        xFract="0.16666667"
                        y3="7.38622456"
                        yFract="0.58333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
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                        id="a7"
                        x3="-3.6552332"
                        xFract="0.16666667"
                        y3="10.55174937"
                        yFract="0.83333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a8"
                        x3="1.45539997"
                        xFract="0.11494919"
                        y3="0.39016931"
                        yFract="0.03081395"
                        z3="8.89227237"
                        zFract="0.3710323"/>
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                        id="a9"
                        x3="5.48284981"
                        xFract="0.41666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
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                        id="a10"
                        x3="3.68662977"
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                        y3="2.90815897"
                        yFract="0.22967431"
                        z3="8.60883436"
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                        x3="3.6552332"
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                        y3="4.22069975"
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                        id="a12"
                        x3="1.4758281"
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                        z3="8.10793069"
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                        id="a14"
                        x3="0.70917903"
                        xFract="0.38381413"
                        y3="8.49145108"
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                        z3="8.25163734"
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                        x3="0.0000"
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                        id="a26"
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                        id="a27"
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                  <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 a98" order="S"/>
                  <bond atomRefs2="a22 a100" order="S"/>
                  <bond atomRefs2="a22 a95" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a86" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module 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">2025-05-16T17:50:03.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932817</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816275786</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302564</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.82761668"
                        xFract="0.16666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518254"
                        xFract="0.05354681"
                        y3="2.81992915"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797747"
                        xFract="0.89391899"
                        y3="3.91781583"
                        yFract="0.30941282"
                        z3="8.49187549"
                        zFract="0.35432564"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.82761653"
                        xFract="0.16666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593936"
                        xFract="0.99088139"
                        y3="6.53272559"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.65523313"
                        xFract="0.16666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.45540004"
                        xFract="0.11494919"
                        y3="0.39016929"
                        yFract="0.03081395"
                        z3="8.89227236"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284988"
                        xFract="0.41666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68662983"
                        xFract="0.36698453"
                        y3="2.90815891"
                        yFract="0.22967431"
                        z3="8.60883441"
                        zFract="0.35920578"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.65523328"
                        xFract="0.41666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.47582811"
                        xFract="0.32077311"
                        y3="5.56711263"
                        yFract="0.43966743"
                        z3="8.10793077"
                        zFract="0.33830545"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.82761668"
                        xFract="0.41666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70917906"
                        xFract="0.38381413"
                        y3="8.49145105"
                        yFract="0.67061953"
                        z3="8.25163728"
                        zFract="0.34430164"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05870838"
                        xFract="0.4942668"
                        y3="12.41522465"
                        yFract="0.98050287"
                        z3="8.26918037"
                        zFract="0.34503363"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808308"
                        xFract="0.66666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317"
                        xFract="0.51724267"
                        y3="2.71828111"
                        yFract="0.21467855"
                        z3="8.98044103"
                        zFract="0.37471116"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31046648"
                        xFract="0.66666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19345644"
                        xFract="0.55125774"
                        y3="4.96483001"
                        yFract="0.39210165"
                        z3="8.38528608"
                        zFract="0.34987817"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48284988"
                        xFract="0.66666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177293"
                        xFract="0.61383445"
                        y3="8.42306583"
                        yFract="0.66521875"
                        z3="8.17162458"
                        zFract="0.34096309"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.65523328"
                        xFract="0.66666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86304526"
                        xFract="0.64248098"
                        y3="11.31137601"
                        yFract="0.89332549"
                        z3="8.53742681"
                        zFract="0.35622628"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79331629"
                        xFract="0.91666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186352"
                        xFract="0.80261489"
                        y3="1.04462559"
                        yFract="0.08250019"
                        z3="8.55541184"
                        zFract="0.35697671"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.96569969"
                        xFract="0.91666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34052567"
                        xFract="0.78972619"
                        y3="5.55296856"
                        yFract="0.43855039"
                        z3="7.3043929"
                        zFract="0.30477763"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808308"
                        xFract="0.91666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762208"
                        xFract="0.80404798"
                        y3="7.92986453"
                        yFract="0.62626776"
                        z3="7.95090164"
                        zFract="0.33175337"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31046648"
                        xFract="0.91666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.34240443"
                        xFract="0.86187535"
                        y3="10.84093572"
                        yFract="0.85617207"
                        z3="8.77196704"
                        zFract="0.36601253"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="-1.521807"
                        xFract="0.19836888"
                        y3="7.65937993"
                        yFract="0.60490601"
                        z3="8.42220953"
                        zFract="0.35141881"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="-1.13237838"
                        xFract="0.32055935"
                        y3="10.0792455"
                        yFract="0.79601694"
                        z3="8.37798858"
                        zFract="0.34957368"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="-3.29971513"
                        xFract="0.13845644"
                        y3="9.22157263"
                        yFract="0.7282815"
                        z3="7.94497621"
                        zFract="0.33150613"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="-5.2154567"
                        xFract="0.0623463"
                        y3="10.61230607"
                        yFract="0.83811585"
                        z3="8.56494324"
                        zFract="0.35737441"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-3.06646425"
                        xFract="0.25025568"
                        y3="11.64879639"
                        yFract="0.91997355"
                        z3="8.14149606"
                        zFract="0.33970597"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-1.8276166"
                        xFract="0.0000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-1.82761668"
                        xFract="0.08333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="-3.6552332"
                        xFract="0.0000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="-3.65523328"
                        xFract="0.08333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="-5.48284981"
                        xFract="0.0000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="-5.48284988"
                        xFract="0.08333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="3.6552332"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="3.65523313"
                        xFract="0.33333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="1.8276166"
                        xFract="0.2500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="1.82761653"
                        xFract="0.33333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="-0.00000007"
                        xFract="0.33333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="-1.8276166"
                        xFract="0.2500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="-1.82761667"
                        xFract="0.33333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="7.31046641"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="7.31046634"
                        xFract="0.58333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="5.48284981"
                        xFract="0.5000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="5.48284973"
                        xFract="0.58333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="3.6552332"
                        xFract="0.5000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="3.65523313"
                        xFract="0.58333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="1.8276166"
                        xFract="0.5000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.82761653"
                        xFract="0.58333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="10.96569961"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.96569954"
                        xFract="0.83333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a64"
                        x3="9.13808301"
                        xFract="0.7500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="9.13808294"
                        xFract="0.83333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="7.31046641"
                        xFract="0.7500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="7.31046634"
                        xFract="0.83333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a68"
                        x3="5.48284981"
                        xFract="0.7500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
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                        x3="5.48284973"
                        xFract="0.83333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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                        x3="7.73277926"
                        xFract="0.92572973"
                        y3="10.04979687"
                        yFract="0.79369121"
                        z3="6.79850499"
                        zFract="0.28366933"/>
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                        x3="-1.75830717"
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                        yFract="0.40702787"
                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        zFract="0.37848209"/>
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                        zFract="0.41017778"/>
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                        y3="7.45816841"
                        yFract="0.58901516"
                        z3="7.90887194"
                        zFract="0.32999967"/>
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                        y3="4.2076019"
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                        z3="7.69236395"
                        zFract="0.32096582"/>
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                        z3="9.62661905"
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                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a97" order="S"/>
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                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a86" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.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">717.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 17 17 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.439</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.479</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.007</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">51.925</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-373.17101038</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-373.17101038</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-373.17101038</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1586</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1148347E-03</array>
                  </module>
               </property>
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            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
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                        id="a2"
                        x3="-0.84518251"
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                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
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                        id="a3"
                        x3="0.0000"
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                        y3="4.22069975"
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                        z3="3.41843131"
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                        id="a4"
                        x3="10.80797748"
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                        y3="3.91781581"
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                        z3="8.49187548"
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                        id="a5"
                        x3="-1.8276166"
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                        z3="3.41843131"
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
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                        x3="-3.6552332"
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                        z3="3.41843131"
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                        id="a8"
                        x3="1.45539997"
                        xFract="0.11494919"
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                        yFract="0.03081395"
                        z3="8.89227237"
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                        x3="5.48284981"
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                        x3="3.68662977"
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                  <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 a98" order="S"/>
                  <bond atomRefs2="a22 a100" order="S"/>
                  <bond atomRefs2="a22 a95" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a86" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a86" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module 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">2025-05-16T17:50:03.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932817</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816275786</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302564</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.82761668"
                        xFract="0.16666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518254"
                        xFract="0.05354681"
                        y3="2.81992915"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797747"
                        xFract="0.89391899"
                        y3="3.91781583"
                        yFract="0.30941282"
                        z3="8.49187549"
                        zFract="0.35432564"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.82761653"
                        xFract="0.16666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593936"
                        xFract="0.99088139"
                        y3="6.53272559"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.65523313"
                        xFract="0.16666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.45540004"
                        xFract="0.11494919"
                        y3="0.39016929"
                        yFract="0.03081395"
                        z3="8.89227236"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284988"
                        xFract="0.41666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68662983"
                        xFract="0.36698453"
                        y3="2.90815891"
                        yFract="0.22967431"
                        z3="8.60883441"
                        zFract="0.35920578"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.65523328"
                        xFract="0.41666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.47582811"
                        xFract="0.32077311"
                        y3="5.56711263"
                        yFract="0.43966743"
                        z3="8.10793077"
                        zFract="0.33830545"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.82761668"
                        xFract="0.41666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70917906"
                        xFract="0.38381413"
                        y3="8.49145105"
                        yFract="0.67061953"
                        z3="8.25163728"
                        zFract="0.34430164"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05870838"
                        xFract="0.4942668"
                        y3="12.41522465"
                        yFract="0.98050287"
                        z3="8.26918037"
                        zFract="0.34503363"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808308"
                        xFract="0.66666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317"
                        xFract="0.51724267"
                        y3="2.71828111"
                        yFract="0.21467855"
                        z3="8.98044103"
                        zFract="0.37471116"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31046648"
                        xFract="0.66666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19345644"
                        xFract="0.55125774"
                        y3="4.96483001"
                        yFract="0.39210165"
                        z3="8.38528608"
                        zFract="0.34987817"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48284988"
                        xFract="0.66666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177293"
                        xFract="0.61383445"
                        y3="8.42306583"
                        yFract="0.66521875"
                        z3="8.17162458"
                        zFract="0.34096309"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.65523328"
                        xFract="0.66666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86304526"
                        xFract="0.64248098"
                        y3="11.31137601"
                        yFract="0.89332549"
                        z3="8.53742681"
                        zFract="0.35622628"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79331629"
                        xFract="0.91666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186352"
                        xFract="0.80261489"
                        y3="1.04462559"
                        yFract="0.08250019"
                        z3="8.55541184"
                        zFract="0.35697671"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.96569969"
                        xFract="0.91666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34052567"
                        xFract="0.78972619"
                        y3="5.55296856"
                        yFract="0.43855039"
                        z3="7.3043929"
                        zFract="0.30477763"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808308"
                        xFract="0.91666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762208"
                        xFract="0.80404798"
                        y3="7.92986453"
                        yFract="0.62626776"
                        z3="7.95090164"
                        zFract="0.33175337"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31046648"
                        xFract="0.91666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.34240443"
                        xFract="0.86187535"
                        y3="10.84093572"
                        yFract="0.85617207"
                        z3="8.77196704"
                        zFract="0.36601253"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="-1.521807"
                        xFract="0.19836888"
                        y3="7.65937993"
                        yFract="0.60490601"
                        z3="8.42220953"
                        zFract="0.35141881"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="-1.13237838"
                        xFract="0.32055935"
                        y3="10.0792455"
                        yFract="0.79601694"
                        z3="8.37798858"
                        zFract="0.34957368"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="-3.29971513"
                        xFract="0.13845644"
                        y3="9.22157263"
                        yFract="0.7282815"
                        z3="7.94497621"
                        zFract="0.33150613"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="-5.2154567"
                        xFract="0.0623463"
                        y3="10.61230607"
                        yFract="0.83811585"
                        z3="8.56494324"
                        zFract="0.35737441"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-3.06646425"
                        xFract="0.25025568"
                        y3="11.64879639"
                        yFract="0.91997355"
                        z3="8.14149606"
                        zFract="0.33970597"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-1.8276166"
                        xFract="0.0000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-1.82761668"
                        xFract="0.08333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="-3.6552332"
                        xFract="0.0000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="-3.65523328"
                        xFract="0.08333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="-5.48284981"
                        xFract="0.0000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="-5.48284988"
                        xFract="0.08333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="3.6552332"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="3.65523313"
                        xFract="0.33333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="1.8276166"
                        xFract="0.2500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="1.82761653"
                        xFract="0.33333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="-0.00000007"
                        xFract="0.33333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="-1.8276166"
                        xFract="0.2500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="-1.82761667"
                        xFract="0.33333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="7.31046641"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="7.31046634"
                        xFract="0.58333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="5.48284981"
                        xFract="0.5000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="5.48284973"
                        xFract="0.58333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="3.6552332"
                        xFract="0.5000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="3.65523313"
                        xFract="0.58333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="1.8276166"
                        xFract="0.5000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.82761653"
                        xFract="0.58333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="10.96569961"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.96569954"
                        xFract="0.83333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a64"
                        x3="9.13808301"
                        xFract="0.7500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="9.13808294"
                        xFract="0.83333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="7.31046641"
                        xFract="0.7500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="7.31046634"
                        xFract="0.83333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a68"
                        x3="5.48284981"
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                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
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                        z3="4.83686265"
                        zFract="0.20181931"/>
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                        yFract="0.79369121"
                        z3="6.79850499"
                        zFract="0.28366933"/>
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                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        zFract="0.41017778"/>
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                        zFract="0.32999967"/>
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                        z3="7.69236395"
                        zFract="0.32096582"/>
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                  <bond atomRefs2="a18 a92" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a86" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a86" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.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">717.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 17 17 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="104">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104</array>
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="104">1.608 1.026 1.625 1.103 1.366 1.114 1.624 1.032 1.623 1.591 1.404 1.019 1.619 1.001 1.612 1.023 1.502 1.308 1.623 1.560 1.358 1.012 1.622 1.200 1.624 1.538 1.308 0.945 1.616 1.017 1.510 0.984 0.013 0.949 0.946 0.967 1.013 0.000 0.001 -0.000 0.001 0.000 0.001 0.001 0.001 0.001 0.002 -0.000 0.001 0.000 -0.000 0.001 0.001 0.001 0.001 0.000 0.001 0.001 0.000 0.001 0.001 0.001 0.002 -0.000 0.000 -0.000 -0.000 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.437</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.478</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.028</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">51.943</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-373.32925580</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-373.32925579</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-373.32925580</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0924</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.6938132E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="1.8276166"
                        xFract="0.16666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518251"
                        xFract="0.05354681"
                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.16666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797748"
                        xFract="0.89391899"
                        y3="3.91781581"
                        yFract="0.30941282"
                        z3="8.49187548"
                        zFract="0.35432564"/>
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                        id="a5"
                        x3="-1.8276166"
                        xFract="0.16666667"
                        y3="7.38622456"
                        yFract="0.58333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
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                        id="a7"
                        x3="-3.6552332"
                        xFract="0.16666667"
                        y3="10.55174937"
                        yFract="0.83333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a8"
                        x3="1.45539997"
                        xFract="0.11494919"
                        y3="0.39016931"
                        yFract="0.03081395"
                        z3="8.89227237"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284981"
                        xFract="0.41666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
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                        id="a10"
                        x3="3.68662977"
                        xFract="0.36698453"
                        y3="2.90815897"
                        yFract="0.22967431"
                        z3="8.60883436"
                        zFract="0.35920578"/>
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                        id="a11"
                        x3="3.6552332"
                        xFract="0.41666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a12"
                        x3="1.4758281"
                        xFract="0.32077311"
                        y3="5.5671126"
                        yFract="0.43966743"
                        z3="8.10793069"
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                        y3="7.38622456"
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                        z3="3.41843131"
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                        id="a14"
                        x3="0.70917903"
                        xFract="0.38381413"
                        y3="8.49145108"
                        yFract="0.67061953"
                        z3="8.25163734"
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                        id="a15"
                        x3="0.0000"
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                        yFract="0.83333333"
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                        x3="0.05870835"
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                        id="a17"
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                        id="a18"
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                        id="a19"
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                        id="a20"
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                        id="a23"
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                        id="a24"
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                        id="a25"
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                        id="a26"
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                        id="a27"
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                  <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 a98" order="S"/>
                  <bond atomRefs2="a22 a100" order="S"/>
                  <bond atomRefs2="a22 a95" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a86" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a86" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module 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">2025-05-14T14:15:07.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932817</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816275786</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302564</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.82761668"
                        xFract="0.16666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518254"
                        xFract="0.05354681"
                        y3="2.81992915"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797747"
                        xFract="0.89391899"
                        y3="3.91781583"
                        yFract="0.30941282"
                        z3="8.49187549"
                        zFract="0.35432564"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.82761653"
                        xFract="0.16666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593936"
                        xFract="0.99088139"
                        y3="6.53272559"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.65523313"
                        xFract="0.16666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.45540004"
                        xFract="0.11494919"
                        y3="0.39016929"
                        yFract="0.03081395"
                        z3="8.89227236"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284988"
                        xFract="0.41666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68662983"
                        xFract="0.36698453"
                        y3="2.90815891"
                        yFract="0.22967431"
                        z3="8.60883441"
                        zFract="0.35920578"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.65523328"
                        xFract="0.41666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.47582811"
                        xFract="0.32077311"
                        y3="5.56711263"
                        yFract="0.43966743"
                        z3="8.10793077"
                        zFract="0.33830545"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.82761668"
                        xFract="0.41666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70917906"
                        xFract="0.38381413"
                        y3="8.49145105"
                        yFract="0.67061953"
                        z3="8.25163728"
                        zFract="0.34430164"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05870838"
                        xFract="0.4942668"
                        y3="12.41522465"
                        yFract="0.98050287"
                        z3="8.26918037"
                        zFract="0.34503363"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808308"
                        xFract="0.66666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317"
                        xFract="0.51724267"
                        y3="2.71828111"
                        yFract="0.21467855"
                        z3="8.98044103"
                        zFract="0.37471116"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31046648"
                        xFract="0.66666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19345644"
                        xFract="0.55125774"
                        y3="4.96483001"
                        yFract="0.39210165"
                        z3="8.38528608"
                        zFract="0.34987817"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48284988"
                        xFract="0.66666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177293"
                        xFract="0.61383445"
                        y3="8.42306583"
                        yFract="0.66521875"
                        z3="8.17162458"
                        zFract="0.34096309"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.65523328"
                        xFract="0.66666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86304526"
                        xFract="0.64248098"
                        y3="11.31137601"
                        yFract="0.89332549"
                        z3="8.53742681"
                        zFract="0.35622628"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79331629"
                        xFract="0.91666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186352"
                        xFract="0.80261489"
                        y3="1.04462559"
                        yFract="0.08250019"
                        z3="8.55541184"
                        zFract="0.35697671"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.96569969"
                        xFract="0.91666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34052567"
                        xFract="0.78972619"
                        y3="5.55296856"
                        yFract="0.43855039"
                        z3="7.3043929"
                        zFract="0.30477763"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808308"
                        xFract="0.91666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762208"
                        xFract="0.80404798"
                        y3="7.92986453"
                        yFract="0.62626776"
                        z3="7.95090164"
                        zFract="0.33175337"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31046648"
                        xFract="0.91666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.34240443"
                        xFract="0.86187535"
                        y3="10.84093572"
                        yFract="0.85617207"
                        z3="8.77196704"
                        zFract="0.36601253"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="-1.521807"
                        xFract="0.19836888"
                        y3="7.65937993"
                        yFract="0.60490601"
                        z3="8.42220953"
                        zFract="0.35141881"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="-1.13237838"
                        xFract="0.32055935"
                        y3="10.0792455"
                        yFract="0.79601694"
                        z3="8.37798858"
                        zFract="0.34957368"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="-3.29971513"
                        xFract="0.13845644"
                        y3="9.22157263"
                        yFract="0.7282815"
                        z3="7.94497621"
                        zFract="0.33150613"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="-5.2154567"
                        xFract="0.0623463"
                        y3="10.61230607"
                        yFract="0.83811585"
                        z3="8.56494324"
                        zFract="0.35737441"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-3.06646425"
                        xFract="0.25025568"
                        y3="11.64879639"
                        yFract="0.91997355"
                        z3="8.14149606"
                        zFract="0.33970597"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-1.8276166"
                        xFract="0.0000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-1.82761668"
                        xFract="0.08333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="-3.6552332"
                        xFract="0.0000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="-3.65523328"
                        xFract="0.08333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="-5.48284981"
                        xFract="0.0000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="-5.48284988"
                        xFract="0.08333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="3.6552332"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="3.65523313"
                        xFract="0.33333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="1.8276166"
                        xFract="0.2500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="1.82761653"
                        xFract="0.33333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="-0.00000007"
                        xFract="0.33333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="-1.8276166"
                        xFract="0.2500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="-1.82761667"
                        xFract="0.33333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="7.31046641"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="7.31046634"
                        xFract="0.58333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="5.48284981"
                        xFract="0.5000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="5.48284973"
                        xFract="0.58333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="3.6552332"
                        xFract="0.5000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="3.65523313"
                        xFract="0.58333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="1.8276166"
                        xFract="0.5000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.82761653"
                        xFract="0.58333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="10.96569961"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.96569954"
                        xFract="0.83333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a64"
                        x3="9.13808301"
                        xFract="0.7500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="9.13808294"
                        xFract="0.83333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="7.31046641"
                        xFract="0.7500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="7.31046634"
                        xFract="0.83333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a68"
                        x3="5.48284981"
                        xFract="0.7500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
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                        x3="5.48284973"
                        xFract="0.83333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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                        yFract="0.79369121"
                        z3="6.79850499"
                        zFract="0.28366933"/>
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                        xFract="0.08325436"
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                        yFract="0.40702787"
                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        y3="0.67042017"
                        yFract="0.052947"
                        z3="7.11705094"
                        zFract="0.29696074"/>
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                        x3="1.98087534"
                        xFract="0.21003049"
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                        yFract="0.14909669"
                        z3="7.11608942"
                        zFract="0.29692062"/>
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                        zFract="0.33080269"/>
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                        zFract="0.33689257"/>
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                        y3="11.63917991"
                        yFract="0.91921408"
                        z3="9.73263135"
                        zFract="0.40609649"/>
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                        yFract="0.11097123"
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                        zFract="0.37848209"/>
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                        yFract="0.58901516"
                        z3="7.90887194"
                        zFract="0.32999967"/>
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                        y3="4.2076019"
                        yFract="0.33229892"
                        z3="7.69236395"
                        zFract="0.32096582"/>
                  <atom elementType="O"
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                        y3="4.66132784"
                        yFract="0.36813231"
                        z3="7.75003119"
                        zFract="0.323372"/>
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                        id="a98"
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                        yFract="0.36525036"
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                        y3="8.65316644"
                        yFract="0.68339114"
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                        zFract="0.45117235"/>
                  <atom elementType="C"
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                        x3="-0.60504213"
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                        y3="8.50193058"
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                        z3="9.62907344"
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
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                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a99" order="S"/>
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                  <bond atomRefs2="a8 a90" order="S"/>
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                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a97" order="S"/>
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                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a11 a58" order="S"/>
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                  <bond atomRefs2="a11 a49" order="S"/>
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                  <bond atomRefs2="a12 a97" order="S"/>
                  <bond atomRefs2="a12 a95" order="S"/>
                  <bond atomRefs2="a12 a102" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a59" order="S"/>
                  <bond atomRefs2="a13 a60" order="S"/>
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                  <bond atomRefs2="a14 a33" order="S"/>
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                  <bond atomRefs2="a17 a64" order="S"/>
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                  <bond atomRefs2="a18 a92" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a19 a66" order="S"/>
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                  <bond atomRefs2="a20 a100" order="S"/>
                  <bond atomRefs2="a20 a96" order="S"/>
                  <bond atomRefs2="a20 a97" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
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                  <bond atomRefs2="a21 a66" order="S"/>
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                  <bond atomRefs2="a22 a98" order="S"/>
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                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a86" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a86" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a86" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">717.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="5">2 -1 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">5.5 0 0 0 0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">0 0 0 0 0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 17 17 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="104">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.446</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.472</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.020</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">51.937</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-373.45503291</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-373.45503291</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-373.45503291</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1402</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1452214E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
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                        x3="1.8276166"
                        xFract="0.16666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a2"
                        x3="-0.84518251"
                        xFract="0.05354681"
                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
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                        id="a3"
                        x3="-0.0000"
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                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a4"
                        x3="10.80797748"
                        xFract="0.89391899"
                        y3="3.91781581"
                        yFract="0.30941282"
                        z3="8.49187548"
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                        id="a5"
                        x3="-1.8276166"
                        xFract="0.16666667"
                        y3="7.38622456"
                        yFract="0.58333333"
                        z3="3.41843131"
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
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                        id="a7"
                        x3="-3.6552332"
                        xFract="0.16666667"
                        y3="10.55174937"
                        yFract="0.83333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a8"
                        x3="1.45539997"
                        xFract="0.11494919"
                        y3="0.39016931"
                        yFract="0.03081395"
                        z3="8.89227237"
                        zFract="0.3710323"/>
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                        id="a9"
                        x3="5.48284981"
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                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
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                        id="a10"
                        x3="3.68662977"
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                        y3="2.90815897"
                        yFract="0.22967431"
                        z3="8.60883436"
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                        y3="4.22069975"
                        yFract="0.33333333"
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                        id="a12"
                        x3="1.4758281"
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                        z3="8.10793069"
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                        id="a14"
                        x3="0.70917903"
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                        y3="8.49145108"
                        yFract="0.67061953"
                        z3="8.25163734"
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                        id="a15"
                        x3="-0.0000"
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                        id="a24"
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                        id="a26"
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                  <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 a98" order="S"/>
                  <bond atomRefs2="a22 a100" order="S"/>
                  <bond atomRefs2="a22 a95" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a86" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a104" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a86" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Ni37O17">
                  <atomArray count="1 17 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5012.584299999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
