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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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                        yFract="0.36608486"
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                        zFract="0.2824634"/>
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                        zFract="0.37848209"/>
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                        zFract="0.32943933"/>
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                        z3="7.90887194"
                        zFract="0.32999967"/>
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                        yFract="0.33229892"
                        z3="7.69236395"
                        zFract="0.32096582"/>
                  <atom elementType="O"
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                        yFract="0.36813231"
                        z3="7.75003119"
                        zFract="0.323372"/>
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                        z3="8.05130248"
                        zFract="0.33594262"/>
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                        yFract="0.19197726"
                        z3="8.07444458"
                        zFract="0.33690823"/>
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                        z3="7.95547657"
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                        yFract="0.6666749"
                        z3="11.09797914"
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                  <atom elementType="C"
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                        z3="10.04784838"
                        zFract="0.419249"/>
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                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
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                  <bond atomRefs2="a28 a98" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a95" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
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                  <bond atomRefs2="a30 a98" order="S"/>
                  <bond atomRefs2="a30 a86" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a105" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</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">726.0000</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 16 18 2</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="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.442</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.425</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">46.045</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">50.912</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-384.94020422</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-384.94019801</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-384.94020112</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1933</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7225173E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="1.8276166"
                        xFract="0.16666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518251"
                        xFract="0.05354681"
                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="-0.0000"
                        xFract="0.16666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        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"
                        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"/>
                  <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"
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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"
                        yFract="0.33333333"
                        z3="3.41843131"
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                        id="a12"
                        x3="1.4758281"
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                        id="a14"
                        x3="0.70917903"
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                        y3="8.49145108"
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                        z3="8.25163734"
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                        id="a15"
                        x3="-0.0000"
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                        id="a18"
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                        id="a24"
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                        id="a26"
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                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a99" order="S"/>
                  <bond atomRefs2="a20 a95" order="S"/>
                  <bond atomRefs2="a20 a96" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a97" order="S"/>
                  <bond atomRefs2="a22 a99" order="S"/>
                  <bond atomRefs2="a22 a94" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a97" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a98" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a95" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a98" order="S"/>
                  <bond atomRefs2="a30 a86" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</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">2025-06-11T10:00:50.000</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"/>
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                        x3="7.31046634"
                        xFract="0.83333333"
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                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
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                        zFract="0.20181931"/>
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                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        z3="7.11705094"
                        zFract="0.29696074"/>
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                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
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                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
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                  <bond atomRefs2="a30 a86" order="S"/>
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                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
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                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
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               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">726.0000</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 16 18 2</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.455</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.420</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">48.031</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">52.906</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-384.93582714</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-384.93582345</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-384.93582530</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0640</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6661039E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        id="a1"
                        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"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.16666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a4"
                        x3="10.80797748"
                        xFract="0.89391899"
                        y3="3.91781581"
                        yFract="0.30941282"
                        z3="8.49187548"
                        zFract="0.35432564"/>
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                        id="a5"
                        x3="-1.8276166"
                        xFract="0.16666667"
                        y3="7.38622456"
                        yFract="0.58333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
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                        id="a7"
                        x3="-3.6552332"
                        xFract="0.16666667"
                        y3="10.55174937"
                        yFract="0.83333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a8"
                        x3="1.45539997"
                        xFract="0.11494919"
                        y3="0.39016931"
                        yFract="0.03081395"
                        z3="8.89227237"
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                        id="a9"
                        x3="5.48284981"
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                        y3="1.05517494"
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                        z3="3.41843131"
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                        id="a10"
                        x3="3.68662977"
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                        y3="2.90815897"
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                        z3="8.60883436"
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                        x3="3.6552332"
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                        id="a12"
                        x3="1.4758281"
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                        id="a14"
                        x3="0.70917903"
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                        id="a15"
                        x3="0.0000"
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                        id="a23"
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                        id="a24"
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                        id="a25"
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                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a99" order="S"/>
                  <bond atomRefs2="a20 a95" order="S"/>
                  <bond atomRefs2="a20 a96" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a97" order="S"/>
                  <bond atomRefs2="a22 a99" order="S"/>
                  <bond atomRefs2="a22 a94" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a97" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a98" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a95" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a98" order="S"/>
                  <bond atomRefs2="a30 a86" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
               </bondArray>
               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</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">2025-06-11T10:00:50.000</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"/>
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                        x3="7.31046634"
                        xFract="0.83333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
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                        zFract="0.20181931"/>
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                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        z3="7.11705094"
                        zFract="0.29696074"/>
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                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
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                  <bond atomRefs2="a29 a65" order="S"/>
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                  <bond atomRefs2="a30 a86" order="S"/>
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                  <bond atomRefs2="a31 a67" order="S"/>
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                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
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                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
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               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">726.0000</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 16 18 2</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.455</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.422</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">48.023</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">52.900</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-384.86565212</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-384.86518218</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-384.86541715</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0454</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2068680E-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"/>
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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"
                        zFract="0.14263491"/>
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
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                        id="a7"
                        x3="-3.6552332"
                        xFract="0.16666667"
                        y3="10.55174937"
                        yFract="0.83333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a8"
                        x3="1.45539997"
                        xFract="0.11494919"
                        y3="0.39016931"
                        yFract="0.03081395"
                        z3="8.89227237"
                        zFract="0.3710323"/>
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                        id="a9"
                        x3="5.48284981"
                        xFract="0.41666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
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                        id="a10"
                        x3="3.68662977"
                        xFract="0.36698453"
                        y3="2.90815897"
                        yFract="0.22967431"
                        z3="8.60883436"
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                        x3="3.6552332"
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                        y3="4.22069975"
                        yFract="0.33333333"
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                        id="a12"
                        x3="1.4758281"
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                        id="a14"
                        x3="0.70917903"
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                        y3="8.49145108"
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                        id="a15"
                        x3="0.0000"
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                        id="a18"
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                        id="a24"
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                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a99" order="S"/>
                  <bond atomRefs2="a20 a95" order="S"/>
                  <bond atomRefs2="a20 a96" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a97" order="S"/>
                  <bond atomRefs2="a22 a99" order="S"/>
                  <bond atomRefs2="a22 a94" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a97" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a98" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a95" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a98" order="S"/>
                  <bond atomRefs2="a30 a86" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
               </bondArray>
               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</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">2025-06-11T10:00:50.000</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"/>
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                        x3="7.31046634"
                        xFract="0.83333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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                        yFract="0.7500"
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                        zFract="0.0834505"/>
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                        zFract="0.20181931"/>
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                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        zFract="0.29696074"/>
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                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
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                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
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                  <bond atomRefs2="a30 a86" order="S"/>
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                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
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                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
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               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</scalar>
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            <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">726.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 16 18 2</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="105">1.578 1.032 1.625 1.070 1.463 1.065 1.625 1.011 1.622 1.590 1.498 1.021 1.619 0.975 1.599 1.043 1.583 1.316 1.624 1.562 1.206 1.011 1.621 1.235 1.625 1.558 1.163 0.946 1.618 1.013 1.569 0.983 1.003 -0.863 0.810 0.986 0.979 0.000 0.001 -0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.001 -0.000 0.001 0.000 0.000 0.001 0.001 0.001 0.001 0.000 0.001 0.000 0.000 0.001 0.001 0.001 0.002 -0.000 0.000 0.000 -0.000 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="105">1.584 1.035 1.632 1.067 1.469 1.059 1.631 1.014 1.628 1.635 1.504 1.030 1.625 0.975 1.604 1.048 1.589 1.345 1.630 1.576 1.211 1.017 1.628 1.238 1.632 1.573 1.169 0.969 1.625 1.022 1.574 0.994 1.009 -0.889 0.800 0.972 1.005 0.143 0.125 0.141 0.098 0.123 0.119 0.145 0.125 0.143 0.112 0.149 0.122 0.149 0.128 0.130 0.134 0.142 0.121 0.147 0.100 0.125 0.112 0.147 0.115 0.143 0.104 0.139 0.120 0.140 0.117 0.121 0.113 0.001 0.002 -0.001 0.000 0.001 0.001 0.001 -0.001 -0.000 0.001 0.002 0.001 -0.001 -0.000 0.003 0.001 0.029 0.035 0.037 0.049 0.020 0.043 0.017 0.045 0.012 0.053 0.102 0.021 0.026 0.037 0.039 0.015 -0.038 0.024 -0.039 0.027</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.437</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.440</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">46.007</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">50.883</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.07030949</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.06985827</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-385.07008388</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0648</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2752380E-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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                        id="a1"
                        x3="1.8276166"
                        xFract="0.16666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518251"
                        xFract="0.05354681"
                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.16666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a4"
                        x3="10.80797748"
                        xFract="0.89391899"
                        y3="3.91781581"
                        yFract="0.30941282"
                        z3="8.49187548"
                        zFract="0.35432564"/>
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                        id="a5"
                        x3="-1.8276166"
                        xFract="0.16666667"
                        y3="7.38622456"
                        yFract="0.58333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
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                        id="a7"
                        x3="-3.6552332"
                        xFract="0.16666667"
                        y3="10.55174937"
                        yFract="0.83333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a8"
                        x3="1.45539997"
                        xFract="0.11494919"
                        y3="0.39016931"
                        yFract="0.03081395"
                        z3="8.89227237"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284981"
                        xFract="0.41666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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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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                        x3="3.6552332"
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                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
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                        id="a12"
                        x3="1.4758281"
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                        y3="5.5671126"
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                        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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                        id="a17"
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                        id="a18"
                        x3="5.99317002"
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                        id="a22"
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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="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a99" order="S"/>
                  <bond atomRefs2="a20 a95" order="S"/>
                  <bond atomRefs2="a20 a96" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a97" order="S"/>
                  <bond atomRefs2="a22 a99" order="S"/>
                  <bond atomRefs2="a22 a94" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a97" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a98" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a95" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a98" order="S"/>
                  <bond atomRefs2="a30 a86" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
               </bondArray>
               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</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">2025-06-11T10:00:50.000</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"/>
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                        x3="7.31046634"
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                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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                        zFract="0.0834505"/>
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                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        zFract="0.29696074"/>
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                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
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                  <bond atomRefs2="a29 a65" order="S"/>
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                  <bond atomRefs2="a30 a86" order="S"/>
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                  <bond atomRefs2="a31 a67" order="S"/>
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                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
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                  <bond atomRefs2="a34 a35" order="S"/>
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                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
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                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
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               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</scalar>
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            <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">726.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 16 18 2</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.432</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.427</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">46.057</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">50.916</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.52376976</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.52355886</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-385.52366431</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0594</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1966534E-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"
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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"
                        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"
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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"
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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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                        y3="2.90815897"
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                        x3="0.70917903"
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                        x3="0.0000"
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                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a99" order="S"/>
                  <bond atomRefs2="a20 a95" order="S"/>
                  <bond atomRefs2="a20 a96" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a97" order="S"/>
                  <bond atomRefs2="a22 a99" order="S"/>
                  <bond atomRefs2="a22 a94" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a97" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a98" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a95" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a98" order="S"/>
                  <bond atomRefs2="a30 a86" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
               </bondArray>
               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</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">2025-06-11T10:00:50.000</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"/>
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                        x3="7.31046634"
                        xFract="0.83333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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                        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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                        yFract="0.40702787"
                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        z3="7.11705094"
                        zFract="0.29696074"/>
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                        zFract="0.33594262"/>
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                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
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                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
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                  <bond atomRefs2="a30 a86" order="S"/>
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                  <bond atomRefs2="a31 a67" order="S"/>
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                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
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                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
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               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">726.0000</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 16 18 2</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.453</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.392</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">46.095</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">50.941</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.60091088</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.60082593</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-385.60086840</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0713</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2068257E-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"/>
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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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                        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"
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                        id="a11"
                        x3="3.6552332"
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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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                        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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                        id="a16"
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                        id="a18"
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                        id="a22"
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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="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a99" order="S"/>
                  <bond atomRefs2="a20 a95" order="S"/>
                  <bond atomRefs2="a20 a96" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a97" order="S"/>
                  <bond atomRefs2="a22 a99" order="S"/>
                  <bond atomRefs2="a22 a94" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a97" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a98" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a95" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a98" order="S"/>
                  <bond atomRefs2="a30 a86" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
               </bondArray>
               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</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">2025-06-11T10:00:50.000</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"/>
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                        x3="7.31046634"
                        xFract="0.83333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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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="0.40702787"
                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        z3="7.11705094"
                        zFract="0.29696074"/>
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                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
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                  <bond atomRefs2="a28 a98" order="S"/>
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                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
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                  <bond atomRefs2="a30 a86" order="S"/>
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                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
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                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
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               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</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">726.0000</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 16 18 2</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.459</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.378</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">46.107</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">50.944</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.66714407</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.66709528</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-385.66711967</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0468</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8433413E-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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                        x3="1.8276166"
                        xFract="0.16666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518251"
                        xFract="0.05354681"
                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.16666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
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                        id="a4"
                        x3="10.80797748"
                        xFract="0.89391899"
                        y3="3.91781581"
                        yFract="0.30941282"
                        z3="8.49187548"
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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"
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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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                        y3="2.90815897"
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                        id="a12"
                        x3="1.4758281"
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                        x3="0.70917903"
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                        z3="8.25163734"
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                        x3="0.0000"
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                        id="a18"
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                        id="a24"
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                        id="a25"
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                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a99" order="S"/>
                  <bond atomRefs2="a20 a95" order="S"/>
                  <bond atomRefs2="a20 a96" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a97" order="S"/>
                  <bond atomRefs2="a22 a99" order="S"/>
                  <bond atomRefs2="a22 a94" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a97" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a98" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a95" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a98" order="S"/>
                  <bond atomRefs2="a30 a86" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
               </bondArray>
               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</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">2025-06-04T14:06:49.000</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"
                        id="a69"
                        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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                        z3="8.64806796"
                        zFract="0.36084281"/>
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                        yFract="0.052947"
                        z3="7.11705094"
                        zFract="0.29696074"/>
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                        yFract="0.14909669"
                        z3="7.11608942"
                        zFract="0.29692062"/>
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                        zFract="0.40609649"/>
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                        zFract="0.37848209"/>
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                        zFract="0.32943933"/>
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                        zFract="0.41017778"/>
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                        zFract="0.32096582"/>
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                        zFract="0.323372"/>
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                        y3="10.38464951"
                        yFract="0.82013648"
                        z3="8.05130248"
                        zFract="0.33594262"/>
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                        yFract="0.58063154"
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                  <bond atomRefs2="a11 a57" order="S"/>
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                  <bond atomRefs2="a12 a96" order="S"/>
                  <bond atomRefs2="a12 a94" order="S"/>
                  <bond atomRefs2="a12 a101" order="S"/>
                  <bond atomRefs2="a13 a59" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
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                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a22 a97" order="S"/>
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                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
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                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a98" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a95" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a98" order="S"/>
                  <bond atomRefs2="a30 a86" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
               </bondArray>
               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">726.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="5">2 -1 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">5.5 0 0 0 0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">0 0 0 0 0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 16 18 2</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="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="105">1.620 1.037 1.623 1.063 1.624 1.072 1.627 1.033 1.605 0.930 1.376 1.019 1.593 0.993 1.421 1.005 1.626 1.021 1.623 1.483 1.622 1.012 1.621 1.252 1.397 1.554 1.563 0.942 1.223 1.023 1.608 0.985 1.015 0.921 0.915 0.963 1.026 0.000 0.001 0.000 0.001 0.000 0.002 0.000 0.001 0.001 0.001 0.001 0.000 0.001 0.000 0.001 0.001 0.000 0.001 -0.000 0.002 0.001 0.001 0.000 0.002 0.001 0.001 0.000 0.001 0.001 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 0.000</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.311</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.232</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.059</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">51.601</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.43348381</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.42045769</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-385.42697075</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1080</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2394739E-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"
                        zFract="0.14263491"/>
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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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                        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"
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                        z3="8.10793069"
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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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                        id="a18"
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                        id="a22"
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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="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a99" order="S"/>
                  <bond atomRefs2="a20 a95" order="S"/>
                  <bond atomRefs2="a20 a96" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a97" order="S"/>
                  <bond atomRefs2="a22 a99" order="S"/>
                  <bond atomRefs2="a22 a94" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a24 a97" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a88" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a100" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a98" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a95" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a98" order="S"/>
                  <bond atomRefs2="a30 a86" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a86" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a35 a104" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a104" order="S"/>
                  <bond atomRefs2="a36 a90" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
               </bondArray>
               <formula concise="C2H16Br32Ni37O18">
                  <atomArray count="2 16 32 37 18" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5040.594399999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
