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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
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            <parameterList/>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302564</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                        zFract="0.28550182"/>
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                        yFract="0.36608486"
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                        zFract="0.29611658"/>
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                        zFract="0.40609649"/>
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                        zFract="0.37848209"/>
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                        yFract="0.00473341"
                        z3="9.83044478"
                        zFract="0.41017778"/>
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                        z3="7.90887194"
                        zFract="0.32999967"/>
                  <atom elementType="O"
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                        yFract="0.33229892"
                        z3="7.69236395"
                        zFract="0.32096582"/>
                  <atom elementType="O"
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                        y3="4.66132784"
                        yFract="0.36813231"
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                        zFract="0.323372"/>
                  <atom elementType="O"
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                        y3="10.38464951"
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                        yFract="0.82666692"
                        z3="11.01279332"
                        zFract="0.45951157"/>
                  <atom elementType="C"
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                        zFract="0.41719781"/>
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                        z3="9.79194052"
                        zFract="0.40857118"/>
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                  <bond atomRefs2="a18 a93" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a26 a90" order="S"/>
                  <bond atomRefs2="a26 a95" order="S"/>
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                  <bond atomRefs2="a27 a65" order="S"/>
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                  <bond atomRefs2="a28 a100" order="S"/>
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                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a30 a88" order="S"/>
                  <bond atomRefs2="a30 a101" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a88" order="S"/>
                  <bond atomRefs2="a32 a99" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a106" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a73 a91" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a75 a93" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a106" order="S"/>
                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</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">722.0000</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 18 17 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="106">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.532</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.621</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.191</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">52.344</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.18079913</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.16942092</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-385.17511003</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0431</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7362973E-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"
                        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"
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                        id="a10"
                        x3="3.68662977"
                        xFract="0.36698453"
                        y3="2.90815897"
                        yFract="0.22967431"
                        z3="8.60883436"
                        zFract="0.35920578"/>
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                        id="a11"
                        x3="3.6552332"
                        xFract="0.41666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
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                        id="a12"
                        x3="1.4758281"
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                        y3="5.5671126"
                        yFract="0.43966743"
                        z3="8.10793069"
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                        id="a13"
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                        xFract="0.41666667"
                        y3="7.38622456"
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                        z3="3.41843131"
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                        id="a14"
                        x3="0.70917903"
                        xFract="0.38381413"
                        y3="8.49145108"
                        yFract="0.67061953"
                        z3="8.25163734"
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                        id="a15"
                        x3="-0.0000"
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                        z3="3.41843131"
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                        id="a16"
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                        id="a18"
                        x3="5.99317002"
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                        id="a19"
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                        id="a22"
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                        id="a23"
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                        id="a24"
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                        id="a25"
                        x3="12.79331622"
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                        id="a26"
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                        id="a27"
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                        id="a29"
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                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a93" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <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 a101" order="S"/>
                  <bond atomRefs2="a20 a97" order="S"/>
                  <bond atomRefs2="a20 a98" 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 a99" order="S"/>
                  <bond atomRefs2="a22 a101" order="S"/>
                  <bond atomRefs2="a22 a96" 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 a99" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a90" order="S"/>
                  <bond atomRefs2="a26 a95" order="S"/>
                  <bond atomRefs2="a26 a102" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a100" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a97" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a30 a88" order="S"/>
                  <bond atomRefs2="a30 a101" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a88" order="S"/>
                  <bond atomRefs2="a32 a99" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a106" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a73 a91" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a75 a93" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a106" order="S"/>
                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-20T11:34:52.000</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"
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                        zFract="0.20181931"/>
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                        z3="4.83686265"
                        zFract="0.20181931"/>
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                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
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                  <bond atomRefs2="a73 a91" order="S"/>
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                  <bond atomRefs2="a76 a94" order="S"/>
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                  <bond atomRefs2="a78 a96" order="S"/>
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                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
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                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
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               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</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>
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               <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>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">722.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE 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 18 17 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">0.536</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.640</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.189</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">52.365</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.18784585</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.17702170</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-385.18243377</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0097</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6595250E-05</array>
                  </module>
               </property>
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            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
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                        id="a2"
                        x3="-0.84518251"
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                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
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                        x3="0.0000"
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                        x3="10.80797748"
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                        z3="8.49187548"
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                        id="a5"
                        x3="-1.8276166"
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
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                        x3="-3.6552332"
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                        z3="3.41843131"
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                        x3="1.45539997"
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                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a93" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <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 a101" order="S"/>
                  <bond atomRefs2="a20 a97" order="S"/>
                  <bond atomRefs2="a20 a98" 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 a99" order="S"/>
                  <bond atomRefs2="a22 a101" order="S"/>
                  <bond atomRefs2="a22 a96" 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 a99" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a90" order="S"/>
                  <bond atomRefs2="a26 a95" order="S"/>
                  <bond atomRefs2="a26 a102" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a100" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a97" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a30 a88" order="S"/>
                  <bond atomRefs2="a30 a101" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a88" order="S"/>
                  <bond atomRefs2="a32 a99" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a106" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a73 a91" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a75 a93" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a106" order="S"/>
                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-20T11:34:52.000</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"
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                        zFract="0.20181931"/>
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                        yFract="0.5000"
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                        z3="4.83686265"
                        zFract="0.20181931"/>
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                  <bond atomRefs2="a32 a88" order="S"/>
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                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a73 a91" order="S"/>
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                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
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                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
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               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</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">722.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE 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 18 17 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="106">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.385</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.191</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">46.500</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">51.077</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.07639365</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.07626542</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-385.07632953</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0116</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5502540E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        x3="1.8276166"
                        xFract="0.16666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        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"
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                        id="a9"
                        x3="5.48284981"
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                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
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                        id="a10"
                        x3="3.68662977"
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                        y3="2.90815897"
                        yFract="0.22967431"
                        z3="8.60883436"
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                        x3="1.4758281"
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                        id="a14"
                        x3="0.70917903"
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                        x3="0.0000"
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                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a93" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <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 a101" order="S"/>
                  <bond atomRefs2="a20 a97" order="S"/>
                  <bond atomRefs2="a20 a98" 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 a99" order="S"/>
                  <bond atomRefs2="a22 a101" order="S"/>
                  <bond atomRefs2="a22 a96" 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 a99" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a90" order="S"/>
                  <bond atomRefs2="a26 a95" order="S"/>
                  <bond atomRefs2="a26 a102" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a100" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a97" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a30 a88" order="S"/>
                  <bond atomRefs2="a30 a101" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a88" order="S"/>
                  <bond atomRefs2="a32 a99" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a106" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a106" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a73 a91" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a75 a93" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a106" order="S"/>
                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-20T11:34:52.000</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"
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                        zFract="0.20181931"/>
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                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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                  <bond atomRefs2="a32 a88" order="S"/>
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                  <bond atomRefs2="a34 a106" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a73 a91" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
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                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
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                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
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                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
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               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</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">722.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
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               <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>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         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 18 17 2</array>
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         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="106">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.424</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.236</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">46.401</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">51.061</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-384.83719841</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-384.83719712</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-384.83719777</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0166</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3707109E-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"
                        z3="3.41843131"
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                        id="a12"
                        x3="1.4758281"
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                        id="a13"
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                        id="a14"
                        x3="0.70917903"
                        xFract="0.38381413"
                        y3="8.49145108"
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                        x3="0.0000"
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                        id="a22"
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                        id="a24"
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                        id="a25"
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                        id="a27"
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                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a93" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <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 a101" order="S"/>
                  <bond atomRefs2="a20 a97" order="S"/>
                  <bond atomRefs2="a20 a98" 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 a99" order="S"/>
                  <bond atomRefs2="a22 a101" order="S"/>
                  <bond atomRefs2="a22 a96" 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 a99" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a90" order="S"/>
                  <bond atomRefs2="a26 a95" order="S"/>
                  <bond atomRefs2="a26 a102" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a100" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a97" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a30 a88" order="S"/>
                  <bond atomRefs2="a30 a101" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a88" order="S"/>
                  <bond atomRefs2="a32 a99" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a106" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a106" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a73 a91" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a75 a93" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a106" order="S"/>
                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-20T11:34:52.000</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"
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                        zFract="0.20181931"/>
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                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
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                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a88" order="S"/>
                  <bond atomRefs2="a32 a99" order="S"/>
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                  <bond atomRefs2="a34 a106" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a73 a91" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a75 a93" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
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                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
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               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</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">722.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE 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 18 17 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">0.423</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.299</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">46.309</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">51.032</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.03674797</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.03674550</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-385.03674674</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0481</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5009661E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        x3="1.8276166"
                        xFract="0.16666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
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                  <atom elementType="Ni"
                        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"
                        yFract="0.30941282"
                        z3="8.49187548"
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                        id="a5"
                        x3="-1.8276166"
                        xFract="0.16666667"
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                        yFract="0.58333333"
                        z3="3.41843131"
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        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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                        x3="5.48284981"
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                        y3="1.05517494"
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                        x3="3.68662977"
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                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a93" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <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 a101" order="S"/>
                  <bond atomRefs2="a20 a97" order="S"/>
                  <bond atomRefs2="a20 a98" 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 a99" order="S"/>
                  <bond atomRefs2="a22 a101" order="S"/>
                  <bond atomRefs2="a22 a96" 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 a99" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a90" order="S"/>
                  <bond atomRefs2="a26 a95" order="S"/>
                  <bond atomRefs2="a26 a102" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a100" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a97" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a30 a88" order="S"/>
                  <bond atomRefs2="a30 a101" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a88" order="S"/>
                  <bond atomRefs2="a32 a99" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a106" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a106" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a73 a91" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a75 a93" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a106" order="S"/>
                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-20T11:34:52.000</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"
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                        yFract="0.5000"
                        z3="1.99999993"
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                        zFract="0.20181931"/>
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                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
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                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a75 a93" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
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                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
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               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</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">722.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE 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 18 17 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">0.431</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.464</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">46.019</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">50.913</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.25119396</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.25111893</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-385.25115645</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0601</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7012463E-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"
                        xFract="0.41666667"
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                        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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                        id="a12"
                        x3="1.4758281"
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                        x3="1.8276166"
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                        id="a14"
                        x3="0.70917903"
                        xFract="0.38381413"
                        y3="8.49145108"
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                        z3="8.25163734"
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                        id="a15"
                        x3="0.0000"
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                        id="a24"
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                        id="a25"
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                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a93" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <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 a101" order="S"/>
                  <bond atomRefs2="a20 a97" order="S"/>
                  <bond atomRefs2="a20 a98" 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 a99" order="S"/>
                  <bond atomRefs2="a22 a101" order="S"/>
                  <bond atomRefs2="a22 a96" 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 a99" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a90" order="S"/>
                  <bond atomRefs2="a26 a95" order="S"/>
                  <bond atomRefs2="a26 a102" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a100" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a97" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a30 a88" order="S"/>
                  <bond atomRefs2="a30 a101" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a88" order="S"/>
                  <bond atomRefs2="a32 a99" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a106" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a106" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a73 a91" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a75 a93" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a106" order="S"/>
                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-20T11:34:52.000</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"
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                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
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                  <bond atomRefs2="a74 a92" order="S"/>
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                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
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                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
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                  <bond atomRefs2="a87 a106" order="S"/>
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               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</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>
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               <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>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">722.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
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               <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>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         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>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 7.00 1.00 6.00 4.00</array>
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         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </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="106">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.483</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.486</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.885</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">52.854</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.53524346</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.53524341</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-385.53524344</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0579</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1839965E-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"
                        xFract="0.41666667"
                        y3="4.22069975"
                        yFract="0.33333333"
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                        id="a12"
                        x3="1.4758281"
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                        y3="5.5671126"
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                        z3="8.10793069"
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                        id="a14"
                        x3="0.70917903"
                        xFract="0.38381413"
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                        z3="8.25163734"
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                        id="a15"
                        x3="0.0000"
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                        id="a16"
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                        id="a18"
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                        id="a19"
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                        id="a24"
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                        id="a25"
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                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a93" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <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 a101" order="S"/>
                  <bond atomRefs2="a20 a97" order="S"/>
                  <bond atomRefs2="a20 a98" 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 a99" order="S"/>
                  <bond atomRefs2="a22 a101" order="S"/>
                  <bond atomRefs2="a22 a96" 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 a99" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a90" order="S"/>
                  <bond atomRefs2="a26 a95" order="S"/>
                  <bond atomRefs2="a26 a102" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a100" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a97" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a30 a88" order="S"/>
                  <bond atomRefs2="a30 a101" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a88" order="S"/>
                  <bond atomRefs2="a32 a99" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a106" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a106" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a73 a91" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a75 a93" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a106" order="S"/>
                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-19T15:54:51.000</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"
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                  <bond atomRefs2="a34 a106" order="S"/>
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                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
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                  <bond atomRefs2="a37 a105" order="S"/>
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                  <bond atomRefs2="a79 a97" order="S"/>
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                  <bond atomRefs2="a81 a99" order="S"/>
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                  <bond atomRefs2="a84 a102" order="S"/>
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                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
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               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</scalar>
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            <parameterList>
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               </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>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">722.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </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>
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               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ldaul">
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               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">5.5 0 0 0 0</array>
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               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">0 0 0 0 0</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         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>
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                  <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 18 17 2</array>
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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">0.300</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.237</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">46.858</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">51.394</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.22501146</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.21684201</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-385.22092674</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1631</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3864642E-04</array>
                  </module>
               </property>
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            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
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                        id="a2"
                        x3="-0.84518251"
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                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
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                        x3="-0.0000"
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                        x3="10.80797748"
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                        id="a5"
                        x3="-1.8276166"
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                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
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                        x3="-3.6552332"
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                        id="a8"
                        x3="1.45539997"
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                        yFract="0.03081395"
                        z3="8.89227237"
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                  <bond atomRefs2="a17 a55" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a93" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <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 a101" order="S"/>
                  <bond atomRefs2="a20 a97" order="S"/>
                  <bond atomRefs2="a20 a98" 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 a99" order="S"/>
                  <bond atomRefs2="a22 a101" order="S"/>
                  <bond atomRefs2="a22 a96" 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 a99" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a90" order="S"/>
                  <bond atomRefs2="a26 a95" order="S"/>
                  <bond atomRefs2="a26 a102" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a100" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a97" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a30 a88" order="S"/>
                  <bond atomRefs2="a30 a101" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a88" order="S"/>
                  <bond atomRefs2="a32 a99" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a106" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a106" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a37 a105" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a73 a91" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a75 a93" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a106" order="S"/>
                  <bond atomRefs2="a87 a106" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Ni37O17">
                  <atomArray count="2 18 32 37 17" elementType="C H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5024.594999999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
