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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">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
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               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               </parameter>
            </parameterList>
            <parameterList/>
         </module>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
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                  <bond atomRefs2="a85 a109" order="S"/>
                  <bond atomRefs2="a86 a110" order="S"/>
                  <bond atomRefs2="a87 a110" order="S"/>
                  <bond atomRefs2="a88 a111" order="S"/>
                  <bond atomRefs2="a89 a111" order="S"/>
                  <bond atomRefs2="a90 a112" order="S"/>
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                  <bond atomRefs2="a108 a114" order="S"/>
                  <bond atomRefs2="a115 a110" order="S"/>
                  <bond atomRefs2="a115 a113" order="S"/>
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                  <bond atomRefs2="a115 a112" order="S"/>
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                  <atomArray count="1 24 32 37 20 1" elementType="C H Br Fe O K"/>
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                  <scalar units="unit:dalton">4994.289999999996</scalar>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
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               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
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               <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>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">899.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
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               <parameter dictRef="v:ldautype">
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:voskown">
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.115</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.131</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.048</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">131.293</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.42559033</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.42350943</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-536.42454988</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1584</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.3930364E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        x3="3.19374"
                        xFract="0.24894754"
                        y3="1.85112"
                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a2"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a3"
                        x3="0.91568"
                        xFract="0.07137597"
                        y3="12.66438"
                        yFract="0.8551815"
                        z3="6.52952"
                        zFract="0.26885885"/>
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                        id="a4"
                        x3="3.26244"
                        xFract="0.2543026"
                        y3="13.0696"
                        yFract="0.88254459"
                        z3="7.65837"
                        zFract="0.31534026"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a7"
                        x3="5.15769"
                        xFract="0.40203467"
                        y3="5.23171"
                        yFract="0.35327917"
                        z3="6.71988"
                        zFract="0.2766971"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82767"
                        xFract="0.61015585"
                        y3="5.0217"
                        yFract="0.33909792"
                        z3="6.25163"
                        zFract="0.25741648"/>
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                        id="a9"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="1.85112"
                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        xFract="0.99894706"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a11"
                        x3="10.34975"
                        xFract="0.80674844"
                        y3="3.53064"
                        yFract="0.23841183"
                        z3="6.06295"
                        zFract="0.24964741"/>
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                        id="a12"
                        x3="11.09832"
                        xFract="0.86509841"
                        y3="0.98858"
                        yFract="0.06675537"
                        z3="6.66661"
                        zFract="0.27450366"/>
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                        id="a13"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a14"
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                        xFract="0.99894706"
                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a15"
                        x3="11.64283"
                        xFract="0.9075422"
                        y3="6.25287"
                        yFract="0.42223455"
                        z3="6.70061"
                        zFract="0.27590364"/>
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                        id="a16"
                        x3="12.80472"
                        xFract="0.99810989"
                        y3="3.36313"
                        yFract="0.22710046"
                        z3="6.68107"
                        zFract="0.27509906"/>
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                        id="a17"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a18"
                        x3="6.40098"
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                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a19"
                        x3="4.31681"
                        xFract="0.33648926"
                        y3="8.01745"
                        yFract="0.54139049"
                        z3="6.21324"
                        zFract="0.25583574"/>
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                        id="a20"
                        x3="6.72259"
                        xFract="0.52401642"
                        y3="7.59305"
                        yFract="0.51273224"
                        z3="6.94181"
                        zFract="0.28583526"/>
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                        id="a21"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="12.95787"
                        yFract="0.87499986"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a22"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a23"
                        x3="3.63936"
                        xFract="0.28368299"
                        y3="11.36564"
                        yFract="0.76748211"
                        z3="5.84071"
                        zFract="0.24049648"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966"
                        xFract="0.40764463"
                        y3="10.00521"
                        yFract="0.675617"
                        z3="7.6460"
                        zFract="0.31483092"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55202"
                        xFract="0.97841228"
                        y3="9.04663"
                        yFract="0.61088743"
                        z3="6.99795"
                        zFract="0.28814688"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60359"
                        xFract="0.12499758"
                        y3="7.16293"
                        yFract="0.48368773"
                        z3="7.07014"
                        zFract="0.29111937"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="12.95787"
                        yFract="0.87499986"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47704"
                        yFract="0.9100576"
                        z3="6.92816"
                        zFract="0.28527321"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.4072"
                        xFract="0.18763785"
                        y3="9.75977"
                        yFract="0.6590433"
                        z3="7.36445"
                        zFract="0.30323784"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17813"
                        xFract="0.63747372"
                        y3="2.14221"
                        yFract="0.14465598"
                        z3="6.26231"
                        zFract="0.25785624"/>
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                        id="a34"
                        x3="3.30092"
                        xFract="0.25730207"
                        y3="1.83938"
                        yFract="0.12420693"
                        z3="7.27072"
                        zFract="0.29937843"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399"
                        xFract="0.62857666"
                        y3="10.8076"
                        yFract="0.72979961"
                        z3="6.81397"
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                  <bond atomRefs2="a17 a60" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a65" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a97" order="S"/>
                  <bond atomRefs2="a19 a106" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a102" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a22 a69" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a65" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a96" order="S"/>
                  <bond atomRefs2="a23 a97" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a114" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a27 a99" order="S"/>
                  <bond atomRefs2="a27 a105" order="S"/>
                  <bond atomRefs2="a28 a106" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a69" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a114" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a37 a114" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a109" order="S"/>
                  <bond atomRefs2="a85 a109" order="S"/>
                  <bond atomRefs2="a86 a110" order="S"/>
                  <bond atomRefs2="a87 a110" order="S"/>
                  <bond atomRefs2="a88 a111" order="S"/>
                  <bond atomRefs2="a89 a111" order="S"/>
                  <bond atomRefs2="a90 a112" order="S"/>
                  <bond atomRefs2="a91 a113" order="S"/>
                  <bond atomRefs2="a92 a113" order="S"/>
                  <bond atomRefs2="a93 a112" order="S"/>
                  <bond atomRefs2="a108 a114" order="S"/>
                  <bond atomRefs2="a115 a109" order="S"/>
                  <bond atomRefs2="a115 a113" order="S"/>
                  <bond atomRefs2="a115 a111" order="S"/>
                  <bond atomRefs2="a115 a112" order="S"/>
                  <bond atomRefs2="a115 a110" order="S"/>
               </bondArray>
               <formula concise="CH24Br32Fe37O20K">
                  <atomArray count="1 24 32 37 20 1" elementType="C H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4994.289999999996</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">2025-08-17T03:03:02.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
                        yFract="0.85518141"
                        z3="6.52951947"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244342"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836843"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769421"
                        xFract="0.402035"
                        y3="5.23171407"
                        yFract="0.35327944"
                        z3="6.7198767"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766547"
                        xFract="0.6101555"
                        y3="5.02169717"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063719"
                        yFract="0.23841164"
                        z3="6.06294944"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832392"
                        xFract="0.86509872"
                        y3="0.98858272"
                        yFract="0.06675555"
                        z3="6.6666084"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283139"
                        xFract="0.90754231"
                        y3="6.25286962"
                        yFract="0.42223452"
                        z3="6.70060985"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471716"
                        xFract="0.99810967"
                        y3="3.36313263"
                        yFract="0.22710064"
                        z3="6.68106783"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681256"
                        xFract="0.33648946"
                        y3="8.01745369"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258932"
                        xFract="0.52401637"
                        y3="7.59305273"
                        yFract="0.51273242"
                        z3="6.94180944"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936492"
                        xFract="0.28368337"
                        y3="11.3656442"
                        yFract="0.76748239"
                        z3="5.84071386"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966369"
                        xFract="0.40764492"
                        y3="10.00520846"
                        yFract="0.6756169"
                        z3="7.64599736"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663172"
                        yFract="0.61088755"
                        z3="6.99794835"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358882"
                        xFract="0.12499749"
                        y3="7.16293208"
                        yFract="0.48368787"
                        z3="7.07014131"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47703557"
                        yFract="0.9100573"
                        z3="6.92816432"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719897"
                        xFract="0.18763777"
                        y3="9.75977273"
                        yFract="0.65904348"
                        z3="7.36445232"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812915"
                        xFract="0.63747365"
                        y3="2.14220534"
                        yFract="0.14465567"
                        z3="6.26231389"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091929"
                        xFract="0.25730201"
                        y3="1.83938002"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399097"
                        xFract="0.62857674"
                        y3="10.8075984"
                        yFract="0.7297995"
                        z3="6.81397058"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273043"
                        xFract="0.81789356"
                        y3="11.75278203"
                        yFract="0.79362446"
                        z3="6.31514431"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.02385982"
                        xFract="0.46955139"
                        y3="12.4028105"
                        yFract="0.83751862"
                        z3="6.95991421"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
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               </parameter>
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               <parameter dictRef="v:lhfcalc">
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                         size="6">PAW_PBE Fe_pv 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE K_sv 06Sep2000</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">1.117</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.152</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.025</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">131.294</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.42814036</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.42813925</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-536.42813980</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0904</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1714705E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="1.85112"
                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568"
                        xFract="0.07137597"
                        y3="12.66438"
                        yFract="0.8551815"
                        z3="6.52952"
                        zFract="0.26885885"/>
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                        id="a4"
                        x3="3.26244"
                        xFract="0.2543026"
                        y3="13.0696"
                        yFract="0.88254459"
                        z3="7.65837"
                        zFract="0.31534026"/>
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                        id="a5"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769"
                        xFract="0.40203467"
                        y3="5.23171"
                        yFract="0.35327917"
                        z3="6.71988"
                        zFract="0.2766971"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82767"
                        xFract="0.61015585"
                        y3="5.0217"
                        yFract="0.33909792"
                        z3="6.25163"
                        zFract="0.25741648"/>
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                        id="a9"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="1.85112"
                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        x3="12.81546"
                        xFract="0.99894706"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a11"
                        x3="10.34975"
                        xFract="0.80674844"
                        y3="3.53064"
                        yFract="0.23841183"
                        z3="6.06295"
                        zFract="0.24964741"/>
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                        id="a12"
                        x3="11.09832"
                        xFract="0.86509841"
                        y3="0.98858"
                        yFract="0.06675537"
                        z3="6.66661"
                        zFract="0.27450366"/>
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                        id="a13"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a14"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a15"
                        x3="11.64283"
                        xFract="0.9075422"
                        y3="6.25287"
                        yFract="0.42223455"
                        z3="6.70061"
                        zFract="0.27590364"/>
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                        id="a16"
                        x3="12.80472"
                        xFract="0.99810989"
                        y3="3.36313"
                        yFract="0.22710046"
                        z3="6.68107"
                        zFract="0.27509906"/>
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                        id="a17"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40098"
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                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a19"
                        x3="4.31681"
                        xFract="0.33648926"
                        y3="8.01745"
                        yFract="0.54139049"
                        z3="6.21324"
                        zFract="0.25583574"/>
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                        id="a20"
                        x3="6.72259"
                        xFract="0.52401642"
                        y3="7.59305"
                        yFract="0.51273224"
                        z3="6.94181"
                        zFract="0.28583526"/>
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                        id="a21"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="12.95787"
                        yFract="0.87499986"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a22"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936"
                        xFract="0.28368299"
                        y3="11.36564"
                        yFract="0.76748211"
                        z3="5.84071"
                        zFract="0.24049648"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966"
                        xFract="0.40764463"
                        y3="10.00521"
                        yFract="0.675617"
                        z3="7.6460"
                        zFract="0.31483092"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55202"
                        xFract="0.97841228"
                        y3="9.04663"
                        yFract="0.61088743"
                        z3="6.99795"
                        zFract="0.28814688"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60359"
                        xFract="0.12499758"
                        y3="7.16293"
                        yFract="0.48368773"
                        z3="7.07014"
                        zFract="0.29111937"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="12.95787"
                        yFract="0.87499986"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47704"
                        yFract="0.9100576"
                        z3="6.92816"
                        zFract="0.28527321"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.4072"
                        xFract="0.18763785"
                        y3="9.75977"
                        yFract="0.6590433"
                        z3="7.36445"
                        zFract="0.30323784"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17813"
                        xFract="0.63747372"
                        y3="2.14221"
                        yFract="0.14465598"
                        z3="6.26231"
                        zFract="0.25785624"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30092"
                        xFract="0.25730207"
                        y3="1.83938"
                        yFract="0.12420693"
                        z3="7.27072"
                        zFract="0.29937843"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399"
                        xFract="0.62857666"
                        y3="10.8076"
                        yFract="0.72979961"
                        z3="6.81397"
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                  <bond atomRefs2="a17 a60" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a65" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a97" order="S"/>
                  <bond atomRefs2="a19 a106" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a102" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a22 a69" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a65" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a96" order="S"/>
                  <bond atomRefs2="a23 a97" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a114" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a27 a99" order="S"/>
                  <bond atomRefs2="a27 a105" order="S"/>
                  <bond atomRefs2="a28 a106" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a69" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a114" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a37 a114" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a109" order="S"/>
                  <bond atomRefs2="a85 a109" order="S"/>
                  <bond atomRefs2="a86 a110" order="S"/>
                  <bond atomRefs2="a87 a110" order="S"/>
                  <bond atomRefs2="a88 a111" order="S"/>
                  <bond atomRefs2="a89 a111" order="S"/>
                  <bond atomRefs2="a90 a112" order="S"/>
                  <bond atomRefs2="a91 a113" order="S"/>
                  <bond atomRefs2="a92 a113" order="S"/>
                  <bond atomRefs2="a93 a112" order="S"/>
                  <bond atomRefs2="a108 a114" order="S"/>
                  <bond atomRefs2="a115 a109" order="S"/>
                  <bond atomRefs2="a115 a113" order="S"/>
                  <bond atomRefs2="a115 a111" order="S"/>
                  <bond atomRefs2="a115 a112" order="S"/>
                  <bond atomRefs2="a115 a110" order="S"/>
               </bondArray>
               <formula concise="CH24Br32Fe37O20K">
                  <atomArray count="1 24 32 37 20 1" elementType="C H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4994.289999999996</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">2025-08-17T03:03:02.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
                        yFract="0.85518141"
                        z3="6.52951947"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244342"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836843"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769421"
                        xFract="0.402035"
                        y3="5.23171407"
                        yFract="0.35327944"
                        z3="6.7198767"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766547"
                        xFract="0.6101555"
                        y3="5.02169717"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063719"
                        yFract="0.23841164"
                        z3="6.06294944"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832392"
                        xFract="0.86509872"
                        y3="0.98858272"
                        yFract="0.06675555"
                        z3="6.6666084"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283139"
                        xFract="0.90754231"
                        y3="6.25286962"
                        yFract="0.42223452"
                        z3="6.70060985"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471716"
                        xFract="0.99810967"
                        y3="3.36313263"
                        yFract="0.22710064"
                        z3="6.68106783"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681256"
                        xFract="0.33648946"
                        y3="8.01745369"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258932"
                        xFract="0.52401637"
                        y3="7.59305273"
                        yFract="0.51273242"
                        z3="6.94180944"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936492"
                        xFract="0.28368337"
                        y3="11.3656442"
                        yFract="0.76748239"
                        z3="5.84071386"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966369"
                        xFract="0.40764492"
                        y3="10.00520846"
                        yFract="0.6756169"
                        z3="7.64599736"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663172"
                        yFract="0.61088755"
                        z3="6.99794835"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358882"
                        xFract="0.12499749"
                        y3="7.16293208"
                        yFract="0.48368787"
                        z3="7.07014131"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47703557"
                        yFract="0.9100573"
                        z3="6.92816432"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719897"
                        xFract="0.18763777"
                        y3="9.75977273"
                        yFract="0.65904348"
                        z3="7.36445232"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812915"
                        xFract="0.63747365"
                        y3="2.14220534"
                        yFract="0.14465567"
                        z3="6.26231389"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091929"
                        xFract="0.25730201"
                        y3="1.83938002"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399097"
                        xFract="0.62857674"
                        y3="10.8075984"
                        yFract="0.7297995"
                        z3="6.81397058"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273043"
                        xFract="0.81789356"
                        y3="11.75278203"
                        yFract="0.79362446"
                        z3="6.31514431"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.02385982"
                        xFract="0.46955139"
                        y3="12.4028105"
                        yFract="0.83751862"
                        z3="6.95991421"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
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               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
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               </parameter>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                  <array dictRef="cc:atomType" size="6">Fe Br H O C K</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                     <list cmlx:templateRef="totals">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.549</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.943</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">132.759</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-535.91685562</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-535.89590403</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-535.90637982</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0672</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4616464E-02</array>
                  </module>
               </property>
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            <molecule id="final">
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
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                        xFract="0.24894754"
                        y3="1.85112"
                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        xFract="0.49894738"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        xFract="0.2543026"
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                        yFract="0.88254459"
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                        zFract="0.31534026"/>
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                        x3="3.19374"
                        xFract="0.24894754"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        x3="6.40098"
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                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a7"
                        x3="5.15769"
                        xFract="0.40203467"
                        y3="5.23171"
                        yFract="0.35327917"
                        z3="6.71988"
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                        x3="7.82767"
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                        y3="5.0217"
                        yFract="0.33909792"
                        z3="6.25163"
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                        yFract="0.0000"
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                        y3="0.98858"
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                        z3="6.66661"
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                        yFract="0.37499975"
                        z3="1.50318"
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                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        z3="6.70061"
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                        z3="6.68107"
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                        z3="1.50318"
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                        z3="1.50318"
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                        id="a23"
                        x3="3.63936"
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                        yFract="0.76748211"
                        z3="5.84071"
                        zFract="0.24049648"/>
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                        id="a24"
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                        y3="10.00521"
                        yFract="0.675617"
                        z3="7.6460"
                        zFract="0.31483092"/>
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                        id="a25"
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                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a26"
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                        y3="7.4045"
                        yFract="0.50000011"
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                        id="a27"
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                        y3="9.04663"
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                        z3="6.99795"
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                        z3="7.07014"
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                        id="a30"
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                        yFract="0.75000017"
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                        id="a31"
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                        y3="13.47704"
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                        z3="6.92816"
                        zFract="0.28527321"/>
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                        id="a32"
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                        y3="9.75977"
                        yFract="0.6590433"
                        z3="7.36445"
                        zFract="0.30323784"/>
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                        id="a35"
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                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a65" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a97" order="S"/>
                  <bond atomRefs2="a19 a106" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a102" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a22 a69" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a65" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a96" order="S"/>
                  <bond atomRefs2="a23 a97" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a114" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a27 a99" order="S"/>
                  <bond atomRefs2="a27 a105" order="S"/>
                  <bond atomRefs2="a28 a106" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a69" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a114" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a37 a114" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a109" order="S"/>
                  <bond atomRefs2="a85 a109" order="S"/>
                  <bond atomRefs2="a86 a108" order="S"/>
                  <bond atomRefs2="a86 a110" order="S"/>
                  <bond atomRefs2="a87 a110" order="S"/>
                  <bond atomRefs2="a88 a111" order="S"/>
                  <bond atomRefs2="a89 a111" order="S"/>
                  <bond atomRefs2="a90 a112" order="S"/>
                  <bond atomRefs2="a91 a113" order="S"/>
                  <bond atomRefs2="a92 a113" order="S"/>
                  <bond atomRefs2="a93 a112" order="S"/>
                  <bond atomRefs2="a108 a114" order="S"/>
                  <bond atomRefs2="a115 a109" order="S"/>
                  <bond atomRefs2="a115 a113" order="S"/>
                  <bond atomRefs2="a115 a111" order="S"/>
                  <bond atomRefs2="a115 a112" order="S"/>
                  <bond atomRefs2="a115 a110" order="S"/>
               </bondArray>
               <formula concise="CH24Br32Fe37O20K">
                  <atomArray count="1 24 32 37 20 1" elementType="C H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4994.289999999996</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">2025-08-17T03:03:02.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
                        yFract="0.85518141"
                        z3="6.52951947"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244342"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836843"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769421"
                        xFract="0.402035"
                        y3="5.23171407"
                        yFract="0.35327944"
                        z3="6.7198767"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766547"
                        xFract="0.6101555"
                        y3="5.02169717"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063719"
                        yFract="0.23841164"
                        z3="6.06294944"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832392"
                        xFract="0.86509872"
                        y3="0.98858272"
                        yFract="0.06675555"
                        z3="6.6666084"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283139"
                        xFract="0.90754231"
                        y3="6.25286962"
                        yFract="0.42223452"
                        z3="6.70060985"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471716"
                        xFract="0.99810967"
                        y3="3.36313263"
                        yFract="0.22710064"
                        z3="6.68106783"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681256"
                        xFract="0.33648946"
                        y3="8.01745369"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258932"
                        xFract="0.52401637"
                        y3="7.59305273"
                        yFract="0.51273242"
                        z3="6.94180944"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936492"
                        xFract="0.28368337"
                        y3="11.3656442"
                        yFract="0.76748239"
                        z3="5.84071386"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966369"
                        xFract="0.40764492"
                        y3="10.00520846"
                        yFract="0.6756169"
                        z3="7.64599736"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663172"
                        yFract="0.61088755"
                        z3="6.99794835"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358882"
                        xFract="0.12499749"
                        y3="7.16293208"
                        yFract="0.48368787"
                        z3="7.07014131"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47703557"
                        yFract="0.9100573"
                        z3="6.92816432"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719897"
                        xFract="0.18763777"
                        y3="9.75977273"
                        yFract="0.65904348"
                        z3="7.36445232"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812915"
                        xFract="0.63747365"
                        y3="2.14220534"
                        yFract="0.14465567"
                        z3="6.26231389"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091929"
                        xFract="0.25730201"
                        y3="1.83938002"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399097"
                        xFract="0.62857674"
                        y3="10.8075984"
                        yFract="0.7297995"
                        z3="6.81397058"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273043"
                        xFract="0.81789356"
                        y3="11.75278203"
                        yFract="0.79362446"
                        z3="6.31514431"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.02385982"
                        xFract="0.46955139"
                        y3="12.4028105"
                        yFract="0.83751862"
                        z3="6.95991421"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
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               </parameter>
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               <parameter dictRef="v:voskown">
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               </parameter>
               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                         size="6">PAW_PBE Fe_pv 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="6">Fe Br H O C K</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">1.255</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.613</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.960</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">132.827</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-535.76597206</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-535.76591897</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-535.76594551</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0865</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5186421E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="1.85112"
                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568"
                        xFract="0.07137597"
                        y3="12.66438"
                        yFract="0.8551815"
                        z3="6.52952"
                        zFract="0.26885885"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244"
                        xFract="0.2543026"
                        y3="13.0696"
                        yFract="0.88254459"
                        z3="7.65837"
                        zFract="0.31534026"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769"
                        xFract="0.40203467"
                        y3="5.23171"
                        yFract="0.35327917"
                        z3="6.71988"
                        zFract="0.2766971"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82767"
                        xFract="0.61015585"
                        y3="5.0217"
                        yFract="0.33909792"
                        z3="6.25163"
                        zFract="0.25741648"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="1.85112"
                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a11"
                        x3="10.34975"
                        xFract="0.80674844"
                        y3="3.53064"
                        yFract="0.23841183"
                        z3="6.06295"
                        zFract="0.24964741"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832"
                        xFract="0.86509841"
                        y3="0.98858"
                        yFract="0.06675537"
                        z3="6.66661"
                        zFract="0.27450366"/>
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                        id="a13"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a14"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283"
                        xFract="0.9075422"
                        y3="6.25287"
                        yFract="0.42223455"
                        z3="6.70061"
                        zFract="0.27590364"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80472"
                        xFract="0.99810989"
                        y3="3.36313"
                        yFract="0.22710046"
                        z3="6.68107"
                        zFract="0.27509906"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681"
                        xFract="0.33648926"
                        y3="8.01745"
                        yFract="0.54139049"
                        z3="6.21324"
                        zFract="0.25583574"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72259"
                        xFract="0.52401642"
                        y3="7.59305"
                        yFract="0.51273224"
                        z3="6.94181"
                        zFract="0.28583526"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="12.95787"
                        yFract="0.87499986"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936"
                        xFract="0.28368299"
                        y3="11.36564"
                        yFract="0.76748211"
                        z3="5.84071"
                        zFract="0.24049648"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966"
                        xFract="0.40764463"
                        y3="10.00521"
                        yFract="0.675617"
                        z3="7.6460"
                        zFract="0.31483092"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55202"
                        xFract="0.97841228"
                        y3="9.04663"
                        yFract="0.61088743"
                        z3="6.99795"
                        zFract="0.28814688"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60359"
                        xFract="0.12499758"
                        y3="7.16293"
                        yFract="0.48368773"
                        z3="7.07014"
                        zFract="0.29111937"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="12.95787"
                        yFract="0.87499986"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47704"
                        yFract="0.9100576"
                        z3="6.92816"
                        zFract="0.28527321"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.4072"
                        xFract="0.18763785"
                        y3="9.75977"
                        yFract="0.6590433"
                        z3="7.36445"
                        zFract="0.30323784"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17813"
                        xFract="0.63747372"
                        y3="2.14221"
                        yFract="0.14465598"
                        z3="6.26231"
                        zFract="0.25785624"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30092"
                        xFract="0.25730207"
                        y3="1.83938"
                        yFract="0.12420693"
                        z3="7.27072"
                        zFract="0.29937843"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399"
                        xFract="0.62857666"
                        y3="10.8076"
                        yFract="0.72979961"
                        z3="6.81397"
                        zFract="0.28057134"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273"
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                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a65" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a97" order="S"/>
                  <bond atomRefs2="a19 a106" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a110" order="S"/>
                  <bond atomRefs2="a20 a102" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a22 a69" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a65" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a96" order="S"/>
                  <bond atomRefs2="a23 a97" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a114" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a27 a99" order="S"/>
                  <bond atomRefs2="a27 a105" order="S"/>
                  <bond atomRefs2="a28 a106" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a69" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a114" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a37 a114" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a109" order="S"/>
                  <bond atomRefs2="a85 a109" order="S"/>
                  <bond atomRefs2="a86 a108" order="S"/>
                  <bond atomRefs2="a87 a110" order="S"/>
                  <bond atomRefs2="a88 a111" order="S"/>
                  <bond atomRefs2="a89 a111" order="S"/>
                  <bond atomRefs2="a90 a112" order="S"/>
                  <bond atomRefs2="a91 a113" order="S"/>
                  <bond atomRefs2="a92 a113" order="S"/>
                  <bond atomRefs2="a93 a112" order="S"/>
                  <bond atomRefs2="a108 a114" order="S"/>
                  <bond atomRefs2="a115 a111" order="S"/>
                  <bond atomRefs2="a115 a112" order="S"/>
                  <bond atomRefs2="a115 a109" order="S"/>
                  <bond atomRefs2="a115 a113" order="S"/>
                  <bond atomRefs2="a115 a110" order="S"/>
               </bondArray>
               <formula concise="CH24Br32Fe37O20K">
                  <atomArray count="1 24 32 37 20 1" elementType="C H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4994.289999999996</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">2025-08-17T03:03:02.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
                        yFract="0.85518141"
                        z3="6.52951947"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244342"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836843"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769421"
                        xFract="0.402035"
                        y3="5.23171407"
                        yFract="0.35327944"
                        z3="6.7198767"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766547"
                        xFract="0.6101555"
                        y3="5.02169717"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063719"
                        yFract="0.23841164"
                        z3="6.06294944"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832392"
                        xFract="0.86509872"
                        y3="0.98858272"
                        yFract="0.06675555"
                        z3="6.6666084"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283139"
                        xFract="0.90754231"
                        y3="6.25286962"
                        yFract="0.42223452"
                        z3="6.70060985"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471716"
                        xFract="0.99810967"
                        y3="3.36313263"
                        yFract="0.22710064"
                        z3="6.68106783"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681256"
                        xFract="0.33648946"
                        y3="8.01745369"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258932"
                        xFract="0.52401637"
                        y3="7.59305273"
                        yFract="0.51273242"
                        z3="6.94180944"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936492"
                        xFract="0.28368337"
                        y3="11.3656442"
                        yFract="0.76748239"
                        z3="5.84071386"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966369"
                        xFract="0.40764492"
                        y3="10.00520846"
                        yFract="0.6756169"
                        z3="7.64599736"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663172"
                        yFract="0.61088755"
                        z3="6.99794835"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358882"
                        xFract="0.12499749"
                        y3="7.16293208"
                        yFract="0.48368787"
                        z3="7.07014131"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47703557"
                        yFract="0.9100573"
                        z3="6.92816432"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719897"
                        xFract="0.18763777"
                        y3="9.75977273"
                        yFract="0.65904348"
                        z3="7.36445232"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812915"
                        xFract="0.63747365"
                        y3="2.14220534"
                        yFract="0.14465567"
                        z3="6.26231389"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091929"
                        xFract="0.25730201"
                        y3="1.83938002"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399097"
                        xFract="0.62857674"
                        y3="10.8075984"
                        yFract="0.7297995"
                        z3="6.81397058"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273043"
                        xFract="0.81789356"
                        y3="11.75278203"
                        yFract="0.79362446"
                        z3="6.31514431"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.02385982"
                        xFract="0.46955139"
                        y3="12.4028105"
                        yFract="0.83751862"
                        z3="6.95991421"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a64"
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               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.260</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.643</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.927</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">132.830</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.03024236</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.02968018</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-536.02996127</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0992</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1205204E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        x3="3.19374"
                        xFract="0.24894754"
                        y3="1.85112"
                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        xFract="0.49894738"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        x3="0.91568"
                        xFract="0.07137597"
                        y3="12.66438"
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                        z3="6.52952"
                        zFract="0.26885885"/>
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                        xFract="0.2543026"
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                        yFract="0.88254459"
                        z3="7.65837"
                        zFract="0.31534026"/>
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                        id="a5"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a7"
                        x3="5.15769"
                        xFract="0.40203467"
                        y3="5.23171"
                        yFract="0.35327917"
                        z3="6.71988"
                        zFract="0.2766971"/>
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                        x3="7.82767"
                        xFract="0.61015585"
                        y3="5.0217"
                        yFract="0.33909792"
                        z3="6.25163"
                        zFract="0.25741648"/>
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                        yFract="0.12499969"
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                        zFract="0.06189479"/>
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                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        y3="3.53064"
                        yFract="0.23841183"
                        z3="6.06295"
                        zFract="0.24964741"/>
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                        y3="0.98858"
                        yFract="0.06675537"
                        z3="6.66661"
                        zFract="0.27450366"/>
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                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        y3="6.25287"
                        yFract="0.42223455"
                        z3="6.70061"
                        zFract="0.27590364"/>
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                        y3="3.36313"
                        yFract="0.22710046"
                        z3="6.68107"
                        zFract="0.27509906"/>
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                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a19"
                        x3="4.31681"
                        xFract="0.33648926"
                        y3="8.01745"
                        yFract="0.54139049"
                        z3="6.21324"
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                        x3="6.72259"
                        xFract="0.52401642"
                        y3="7.59305"
                        yFract="0.51273224"
                        z3="6.94181"
                        zFract="0.28583526"/>
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                        y3="12.95787"
                        yFract="0.87499986"
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                        zFract="0.06189479"/>
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                        id="a22"
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                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a23"
                        x3="3.63936"
                        xFract="0.28368299"
                        y3="11.36564"
                        yFract="0.76748211"
                        z3="5.84071"
                        zFract="0.24049648"/>
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                        id="a24"
                        x3="5.22966"
                        xFract="0.40764463"
                        y3="10.00521"
                        yFract="0.675617"
                        z3="7.6460"
                        zFract="0.31483092"/>
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                        id="a25"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a26"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a27"
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                        xFract="0.97841228"
                        y3="9.04663"
                        yFract="0.61088743"
                        z3="6.99795"
                        zFract="0.28814688"/>
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                        id="a28"
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                        xFract="0.12499758"
                        y3="7.16293"
                        yFract="0.48368773"
                        z3="7.07014"
                        zFract="0.29111937"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60822"
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                        y3="12.95787"
                        yFract="0.87499986"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a30"
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                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a31"
                        x3="8.60581"
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                        y3="13.47704"
                        yFract="0.9100576"
                        z3="6.92816"
                        zFract="0.28527321"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.4072"
                        xFract="0.18763785"
                        y3="9.75977"
                        yFract="0.6590433"
                        z3="7.36445"
                        zFract="0.30323784"/>
                  <atom elementType="Fe"
                        id="a33"
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                        y3="2.14221"
                        yFract="0.14465598"
                        z3="6.26231"
                        zFract="0.25785624"/>
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                        id="a34"
                        x3="3.30092"
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                        y3="1.83938"
                        yFract="0.12420693"
                        z3="7.27072"
                        zFract="0.29937843"/>
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                        id="a35"
                        x3="8.06399"
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                        y3="10.8076"
                        yFract="0.72979961"
                        z3="6.81397"
                        zFract="0.28057134"/>
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                        id="a36"
                        x3="10.49273"
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                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a97" order="S"/>
                  <bond atomRefs2="a19 a106" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a102" order="S"/>
                  <bond atomRefs2="a20 a110" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a22 a69" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a65" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a96" order="S"/>
                  <bond atomRefs2="a23 a97" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a114" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a99" order="S"/>
                  <bond atomRefs2="a27 a105" order="S"/>
                  <bond atomRefs2="a28 a106" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a69" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a35 a114" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a37 a114" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a109" order="S"/>
                  <bond atomRefs2="a85 a109" order="S"/>
                  <bond atomRefs2="a86 a108" order="S"/>
                  <bond atomRefs2="a87 a110" order="S"/>
                  <bond atomRefs2="a88 a111" order="S"/>
                  <bond atomRefs2="a89 a111" order="S"/>
                  <bond atomRefs2="a90 a112" order="S"/>
                  <bond atomRefs2="a91 a113" order="S"/>
                  <bond atomRefs2="a92 a113" order="S"/>
                  <bond atomRefs2="a93 a112" order="S"/>
                  <bond atomRefs2="a108 a114" order="S"/>
                  <bond atomRefs2="a115 a111" order="S"/>
                  <bond atomRefs2="a115 a112" order="S"/>
                  <bond atomRefs2="a115 a109" order="S"/>
                  <bond atomRefs2="a115 a110" order="S"/>
               </bondArray>
               <formula concise="CH24Br32Fe37O20K">
                  <atomArray count="1 24 32 37 20 1" elementType="C H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4994.289999999996</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">2025-08-17T03:03:02.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
                        yFract="0.85518141"
                        z3="6.52951947"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244342"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836843"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769421"
                        xFract="0.402035"
                        y3="5.23171407"
                        yFract="0.35327944"
                        z3="6.7198767"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766547"
                        xFract="0.6101555"
                        y3="5.02169717"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063719"
                        yFract="0.23841164"
                        z3="6.06294944"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832392"
                        xFract="0.86509872"
                        y3="0.98858272"
                        yFract="0.06675555"
                        z3="6.6666084"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283139"
                        xFract="0.90754231"
                        y3="6.25286962"
                        yFract="0.42223452"
                        z3="6.70060985"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471716"
                        xFract="0.99810967"
                        y3="3.36313263"
                        yFract="0.22710064"
                        z3="6.68106783"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681256"
                        xFract="0.33648946"
                        y3="8.01745369"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258932"
                        xFract="0.52401637"
                        y3="7.59305273"
                        yFract="0.51273242"
                        z3="6.94180944"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936492"
                        xFract="0.28368337"
                        y3="11.3656442"
                        yFract="0.76748239"
                        z3="5.84071386"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966369"
                        xFract="0.40764492"
                        y3="10.00520846"
                        yFract="0.6756169"
                        z3="7.64599736"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663172"
                        yFract="0.61088755"
                        z3="6.99794835"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358882"
                        xFract="0.12499749"
                        y3="7.16293208"
                        yFract="0.48368787"
                        z3="7.07014131"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47703557"
                        yFract="0.9100573"
                        z3="6.92816432"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719897"
                        xFract="0.18763777"
                        y3="9.75977273"
                        yFract="0.65904348"
                        z3="7.36445232"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812915"
                        xFract="0.63747365"
                        y3="2.14220534"
                        yFract="0.14465567"
                        z3="6.26231389"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091929"
                        xFract="0.25730201"
                        y3="1.83938002"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399097"
                        xFract="0.62857674"
                        y3="10.8075984"
                        yFract="0.7297995"
                        z3="6.81397058"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273043"
                        xFract="0.81789356"
                        y3="11.75278203"
                        yFract="0.79362446"
                        z3="6.31514431"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.02385982"
                        xFract="0.46955139"
                        y3="12.4028105"
                        yFract="0.83751862"
                        z3="6.95991421"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a64"
                        x3="8.54916728"
                        xFract="0.66639555"
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               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
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               <parameter dictRef="v:lhfcalc">
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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">1.265</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.646</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.924</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">132.835</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.19087597</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.18951861</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-536.19019729</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1204</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4292010E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="1.85112"
                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568"
                        xFract="0.07137597"
                        y3="12.66438"
                        yFract="0.8551815"
                        z3="6.52952"
                        zFract="0.26885885"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244"
                        xFract="0.2543026"
                        y3="13.0696"
                        yFract="0.88254459"
                        z3="7.65837"
                        zFract="0.31534026"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769"
                        xFract="0.40203467"
                        y3="5.23171"
                        yFract="0.35327917"
                        z3="6.71988"
                        zFract="0.2766971"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82767"
                        xFract="0.61015585"
                        y3="5.0217"
                        yFract="0.33909792"
                        z3="6.25163"
                        zFract="0.25741648"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="1.85112"
                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a11"
                        x3="10.34975"
                        xFract="0.80674844"
                        y3="3.53064"
                        yFract="0.23841183"
                        z3="6.06295"
                        zFract="0.24964741"/>
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                        id="a12"
                        x3="11.09832"
                        xFract="0.86509841"
                        y3="0.98858"
                        yFract="0.06675537"
                        z3="6.66661"
                        zFract="0.27450366"/>
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                        id="a13"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a14"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a15"
                        x3="11.64283"
                        xFract="0.9075422"
                        y3="6.25287"
                        yFract="0.42223455"
                        z3="6.70061"
                        zFract="0.27590364"/>
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                        id="a16"
                        x3="12.80472"
                        xFract="0.99810989"
                        y3="3.36313"
                        yFract="0.22710046"
                        z3="6.68107"
                        zFract="0.27509906"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a19"
                        x3="4.31681"
                        xFract="0.33648926"
                        y3="8.01745"
                        yFract="0.54139049"
                        z3="6.21324"
                        zFract="0.25583574"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72259"
                        xFract="0.52401642"
                        y3="7.59305"
                        yFract="0.51273224"
                        z3="6.94181"
                        zFract="0.28583526"/>
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                        id="a21"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="12.95787"
                        yFract="0.87499986"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a22"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936"
                        xFract="0.28368299"
                        y3="11.36564"
                        yFract="0.76748211"
                        z3="5.84071"
                        zFract="0.24049648"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966"
                        xFract="0.40764463"
                        y3="10.00521"
                        yFract="0.675617"
                        z3="7.6460"
                        zFract="0.31483092"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55202"
                        xFract="0.97841228"
                        y3="9.04663"
                        yFract="0.61088743"
                        z3="6.99795"
                        zFract="0.28814688"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60359"
                        xFract="0.12499758"
                        y3="7.16293"
                        yFract="0.48368773"
                        z3="7.07014"
                        zFract="0.29111937"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="12.95787"
                        yFract="0.87499986"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47704"
                        yFract="0.9100576"
                        z3="6.92816"
                        zFract="0.28527321"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.4072"
                        xFract="0.18763785"
                        y3="9.75977"
                        yFract="0.6590433"
                        z3="7.36445"
                        zFract="0.30323784"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17813"
                        xFract="0.63747372"
                        y3="2.14221"
                        yFract="0.14465598"
                        z3="6.26231"
                        zFract="0.25785624"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30092"
                        xFract="0.25730207"
                        y3="1.83938"
                        yFract="0.12420693"
                        z3="7.27072"
                        zFract="0.29937843"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399"
                        xFract="0.62857666"
                        y3="10.8076"
                        yFract="0.72979961"
                        z3="6.81397"
                        zFract="0.28057134"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273"
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                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a97" order="S"/>
                  <bond atomRefs2="a19 a106" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a102" order="S"/>
                  <bond atomRefs2="a20 a110" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a22 a69" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a65" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a96" order="S"/>
                  <bond atomRefs2="a23 a97" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a114" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a99" order="S"/>
                  <bond atomRefs2="a27 a105" order="S"/>
                  <bond atomRefs2="a28 a106" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a69" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a114" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a37 a114" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a109" order="S"/>
                  <bond atomRefs2="a85 a109" order="S"/>
                  <bond atomRefs2="a86 a108" order="S"/>
                  <bond atomRefs2="a87 a110" order="S"/>
                  <bond atomRefs2="a88 a111" order="S"/>
                  <bond atomRefs2="a89 a111" order="S"/>
                  <bond atomRefs2="a90 a112" order="S"/>
                  <bond atomRefs2="a91 a113" order="S"/>
                  <bond atomRefs2="a92 a113" order="S"/>
                  <bond atomRefs2="a93 a112" order="S"/>
                  <bond atomRefs2="a108 a114" order="S"/>
                  <bond atomRefs2="a115 a111" order="S"/>
                  <bond atomRefs2="a115 a112" order="S"/>
                  <bond atomRefs2="a115 a109" order="S"/>
                  <bond atomRefs2="a115 a110" order="S"/>
               </bondArray>
               <formula concise="CH24Br32Fe37O20K">
                  <atomArray count="1 24 32 37 20 1" elementType="C H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4994.289999999996</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">2025-08-17T03:03:02.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
                        yFract="0.85518141"
                        z3="6.52951947"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244342"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836843"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769421"
                        xFract="0.402035"
                        y3="5.23171407"
                        yFract="0.35327944"
                        z3="6.7198767"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766547"
                        xFract="0.6101555"
                        y3="5.02169717"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063719"
                        yFract="0.23841164"
                        z3="6.06294944"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832392"
                        xFract="0.86509872"
                        y3="0.98858272"
                        yFract="0.06675555"
                        z3="6.6666084"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283139"
                        xFract="0.90754231"
                        y3="6.25286962"
                        yFract="0.42223452"
                        z3="6.70060985"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471716"
                        xFract="0.99810967"
                        y3="3.36313263"
                        yFract="0.22710064"
                        z3="6.68106783"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681256"
                        xFract="0.33648946"
                        y3="8.01745369"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258932"
                        xFract="0.52401637"
                        y3="7.59305273"
                        yFract="0.51273242"
                        z3="6.94180944"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936492"
                        xFract="0.28368337"
                        y3="11.3656442"
                        yFract="0.76748239"
                        z3="5.84071386"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966369"
                        xFract="0.40764492"
                        y3="10.00520846"
                        yFract="0.6756169"
                        z3="7.64599736"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663172"
                        yFract="0.61088755"
                        z3="6.99794835"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358882"
                        xFract="0.12499749"
                        y3="7.16293208"
                        yFract="0.48368787"
                        z3="7.07014131"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47703557"
                        yFract="0.9100573"
                        z3="6.92816432"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719897"
                        xFract="0.18763777"
                        y3="9.75977273"
                        yFract="0.65904348"
                        z3="7.36445232"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812915"
                        xFract="0.63747365"
                        y3="2.14220534"
                        yFract="0.14465567"
                        z3="6.26231389"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091929"
                        xFract="0.25730201"
                        y3="1.83938002"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399097"
                        xFract="0.62857674"
                        y3="10.8075984"
                        yFract="0.7297995"
                        z3="6.81397058"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273043"
                        xFract="0.81789356"
                        y3="11.75278203"
                        yFract="0.79362446"
                        z3="6.31514431"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.02385982"
                        xFract="0.46955139"
                        y3="12.4028105"
                        yFract="0.83751862"
                        z3="6.95991421"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a64"
                        x3="8.54916728"
                        xFract="0.66639555"
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                  <scalar dataType="xsd:string">T</scalar>
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                  <scalar dataType="xsd:integer">3</scalar>
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                  <scalar>true</scalar>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.265</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.605</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.967</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">132.838</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.23373601</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.22902527</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-536.23138064</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1263</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.5888923E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        x3="3.19374"
                        xFract="0.24894754"
                        y3="1.85112"
                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
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                        x3="0.91568"
                        xFract="0.07137597"
                        y3="12.66438"
                        yFract="0.8551815"
                        z3="6.52952"
                        zFract="0.26885885"/>
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                        x3="3.26244"
                        xFract="0.2543026"
                        y3="13.0696"
                        yFract="0.88254459"
                        z3="7.65837"
                        zFract="0.31534026"/>
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                        id="a5"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a7"
                        x3="5.15769"
                        xFract="0.40203467"
                        y3="5.23171"
                        yFract="0.35327917"
                        z3="6.71988"
                        zFract="0.2766971"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82767"
                        xFract="0.61015585"
                        y3="5.0217"
                        yFract="0.33909792"
                        z3="6.25163"
                        zFract="0.25741648"/>
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                        x3="9.60822"
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                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        xFract="0.99894706"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        x3="10.34975"
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                        y3="3.53064"
                        yFract="0.23841183"
                        z3="6.06295"
                        zFract="0.24964741"/>
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                        x3="11.09832"
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                        y3="0.98858"
                        yFract="0.06675537"
                        z3="6.66661"
                        zFract="0.27450366"/>
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                        xFract="0.74894722"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a15"
                        x3="11.64283"
                        xFract="0.9075422"
                        y3="6.25287"
                        yFract="0.42223455"
                        z3="6.70061"
                        zFract="0.27590364"/>
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                        id="a16"
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                        xFract="0.99810989"
                        y3="3.36313"
                        yFract="0.22710046"
                        z3="6.68107"
                        zFract="0.27509906"/>
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                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a19"
                        x3="4.31681"
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                        y3="8.01745"
                        yFract="0.54139049"
                        z3="6.21324"
                        zFract="0.25583574"/>
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                        id="a20"
                        x3="6.72259"
                        xFract="0.52401642"
                        y3="7.59305"
                        yFract="0.51273224"
                        z3="6.94181"
                        zFract="0.28583526"/>
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                        id="a21"
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                        y3="12.95787"
                        yFract="0.87499986"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a22"
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                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a23"
                        x3="3.63936"
                        xFract="0.28368299"
                        y3="11.36564"
                        yFract="0.76748211"
                        z3="5.84071"
                        zFract="0.24049648"/>
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                        id="a24"
                        x3="5.22966"
                        xFract="0.40764463"
                        y3="10.00521"
                        yFract="0.675617"
                        z3="7.6460"
                        zFract="0.31483092"/>
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                        id="a25"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55202"
                        xFract="0.97841228"
                        y3="9.04663"
                        yFract="0.61088743"
                        z3="6.99795"
                        zFract="0.28814688"/>
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                        id="a28"
                        x3="1.60359"
                        xFract="0.12499758"
                        y3="7.16293"
                        yFract="0.48368773"
                        z3="7.07014"
                        zFract="0.29111937"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="12.95787"
                        yFract="0.87499986"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47704"
                        yFract="0.9100576"
                        z3="6.92816"
                        zFract="0.28527321"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.4072"
                        xFract="0.18763785"
                        y3="9.75977"
                        yFract="0.6590433"
                        z3="7.36445"
                        zFract="0.30323784"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17813"
                        xFract="0.63747372"
                        y3="2.14221"
                        yFract="0.14465598"
                        z3="6.26231"
                        zFract="0.25785624"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30092"
                        xFract="0.25730207"
                        y3="1.83938"
                        yFract="0.12420693"
                        z3="7.27072"
                        zFract="0.29937843"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399"
                        xFract="0.62857666"
                        y3="10.8076"
                        yFract="0.72979961"
                        z3="6.81397"
                        zFract="0.28057134"/>
                  <atom elementType="Fe"
                        id="a36"
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                  <bond atomRefs2="a17 a56" order="S"/>
                  <bond atomRefs2="a18 a65" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a97" order="S"/>
                  <bond atomRefs2="a19 a106" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a102" order="S"/>
                  <bond atomRefs2="a20 a110" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a22 a69" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a65" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a96" order="S"/>
                  <bond atomRefs2="a23 a97" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a114" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a99" order="S"/>
                  <bond atomRefs2="a27 a105" order="S"/>
                  <bond atomRefs2="a28 a106" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a69" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a35 a114" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a37 a114" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a109" order="S"/>
                  <bond atomRefs2="a85 a109" order="S"/>
                  <bond atomRefs2="a86 a108" order="S"/>
                  <bond atomRefs2="a87 a110" order="S"/>
                  <bond atomRefs2="a88 a111" order="S"/>
                  <bond atomRefs2="a89 a111" order="S"/>
                  <bond atomRefs2="a90 a112" order="S"/>
                  <bond atomRefs2="a91 a113" order="S"/>
                  <bond atomRefs2="a92 a113" order="S"/>
                  <bond atomRefs2="a93 a112" order="S"/>
                  <bond atomRefs2="a108 a114" order="S"/>
                  <bond atomRefs2="a115 a110" order="S"/>
                  <bond atomRefs2="a115 a111" order="S"/>
                  <bond atomRefs2="a115 a112" order="S"/>
                  <bond atomRefs2="a115 a109" order="S"/>
               </bondArray>
               <formula concise="CH24Br32Fe37O20K">
                  <atomArray count="1 24 32 37 20 1" elementType="C H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4994.289999999996</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 26 2024 11:25:58) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-14T18:41:28.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
                        yFract="0.85518141"
                        z3="6.52951947"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244342"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836843"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769421"
                        xFract="0.402035"
                        y3="5.23171407"
                        yFract="0.35327944"
                        z3="6.7198767"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766547"
                        xFract="0.6101555"
                        y3="5.02169717"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063719"
                        yFract="0.23841164"
                        z3="6.06294944"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832392"
                        xFract="0.86509872"
                        y3="0.98858272"
                        yFract="0.06675555"
                        z3="6.6666084"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283139"
                        xFract="0.90754231"
                        y3="6.25286962"
                        yFract="0.42223452"
                        z3="6.70060985"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471716"
                        xFract="0.99810967"
                        y3="3.36313263"
                        yFract="0.22710064"
                        z3="6.68106783"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681256"
                        xFract="0.33648946"
                        y3="8.01745369"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258932"
                        xFract="0.52401637"
                        y3="7.59305273"
                        yFract="0.51273242"
                        z3="6.94180944"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936492"
                        xFract="0.28368337"
                        y3="11.3656442"
                        yFract="0.76748239"
                        z3="5.84071386"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966369"
                        xFract="0.40764492"
                        y3="10.00520846"
                        yFract="0.6756169"
                        z3="7.64599736"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663172"
                        yFract="0.61088755"
                        z3="6.99794835"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358882"
                        xFract="0.12499749"
                        y3="7.16293208"
                        yFract="0.48368787"
                        z3="7.07014131"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47703557"
                        yFract="0.9100573"
                        z3="6.92816432"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719897"
                        xFract="0.18763777"
                        y3="9.75977273"
                        yFract="0.65904348"
                        z3="7.36445232"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812915"
                        xFract="0.63747365"
                        y3="2.14220534"
                        yFract="0.14465567"
                        z3="6.26231389"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091929"
                        xFract="0.25730201"
                        y3="1.83938002"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399097"
                        xFract="0.62857674"
                        y3="10.8075984"
                        yFract="0.7297995"
                        z3="6.81397058"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273043"
                        xFract="0.81789356"
                        y3="11.75278203"
                        yFract="0.79362446"
                        z3="6.31514431"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.02385982"
                        xFract="0.46955139"
                        y3="12.4028105"
                        yFract="0.83751862"
                        z3="6.95991421"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
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                  <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>
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               <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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               <parameter dictRef="v:vdwversion">
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               <parameter dictRef="v:ldaul">
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               <parameter dictRef="v:ldauu">
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               </parameter>
               <parameter dictRef="v:ldauj">
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE Fe_pv 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="6">Fe Br H O C K</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="6">14.00 7.00 1.00 6.00 4.00 9.00</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">1.254</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.597</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.998</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">132.848</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.49358613</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.49204634</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-536.49281624</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1869</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2188934E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="1.85112"
                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568"
                        xFract="0.07137597"
                        y3="12.66438"
                        yFract="0.8551815"
                        z3="6.52952"
                        zFract="0.26885885"/>
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                        id="a4"
                        x3="3.26244"
                        xFract="0.2543026"
                        y3="13.0696"
                        yFract="0.88254459"
                        z3="7.65837"
                        zFract="0.31534026"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769"
                        xFract="0.40203467"
                        y3="5.23171"
                        yFract="0.35327917"
                        z3="6.71988"
                        zFract="0.2766971"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82767"
                        xFract="0.61015585"
                        y3="5.0217"
                        yFract="0.33909792"
                        z3="6.25163"
                        zFract="0.25741648"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="1.85112"
                        yFract="0.12499969"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        xFract="0.99894706"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a11"
                        x3="10.34975"
                        xFract="0.80674844"
                        y3="3.53064"
                        yFract="0.23841183"
                        z3="6.06295"
                        zFract="0.24964741"/>
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                        id="a12"
                        x3="11.09832"
                        xFract="0.86509841"
                        y3="0.98858"
                        yFract="0.06675537"
                        z3="6.66661"
                        zFract="0.27450366"/>
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                        id="a13"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="5.55337"
                        yFract="0.37499975"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a14"
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                        xFract="0.99894706"
                        y3="3.70225"
                        yFract="0.25000006"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a15"
                        x3="11.64283"
                        xFract="0.9075422"
                        y3="6.25287"
                        yFract="0.42223455"
                        z3="6.70061"
                        zFract="0.27590364"/>
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                        id="a16"
                        x3="12.80472"
                        xFract="0.99810989"
                        y3="3.36313"
                        yFract="0.22710046"
                        z3="6.68107"
                        zFract="0.27509906"/>
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                        id="a17"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a18"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a19"
                        x3="4.31681"
                        xFract="0.33648926"
                        y3="8.01745"
                        yFract="0.54139049"
                        z3="6.21324"
                        zFract="0.25583574"/>
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                        id="a20"
                        x3="6.72259"
                        xFract="0.52401642"
                        y3="7.59305"
                        yFract="0.51273224"
                        z3="6.94181"
                        zFract="0.28583526"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19374"
                        xFract="0.24894754"
                        y3="12.95787"
                        yFract="0.87499986"
                        z3="1.50318"
                        zFract="0.06189479"/>
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                        id="a22"
                        x3="6.40098"
                        xFract="0.49894738"
                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936"
                        xFract="0.28368299"
                        y3="11.36564"
                        yFract="0.76748211"
                        z3="5.84071"
                        zFract="0.24049648"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966"
                        xFract="0.40764463"
                        y3="10.00521"
                        yFract="0.675617"
                        z3="7.6460"
                        zFract="0.31483092"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="9.25562"
                        yFract="0.6249998"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="7.4045"
                        yFract="0.50000011"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55202"
                        xFract="0.97841228"
                        y3="9.04663"
                        yFract="0.61088743"
                        z3="6.99795"
                        zFract="0.28814688"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60359"
                        xFract="0.12499758"
                        y3="7.16293"
                        yFract="0.48368773"
                        z3="7.07014"
                        zFract="0.29111937"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60822"
                        xFract="0.74894722"
                        y3="12.95787"
                        yFract="0.87499986"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546"
                        xFract="0.99894706"
                        y3="11.10675"
                        yFract="0.75000017"
                        z3="1.50318"
                        zFract="0.06189479"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47704"
                        yFract="0.9100576"
                        z3="6.92816"
                        zFract="0.28527321"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.4072"
                        xFract="0.18763785"
                        y3="9.75977"
                        yFract="0.6590433"
                        z3="7.36445"
                        zFract="0.30323784"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17813"
                        xFract="0.63747372"
                        y3="2.14221"
                        yFract="0.14465598"
                        z3="6.26231"
                        zFract="0.25785624"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30092"
                        xFract="0.25730207"
                        y3="1.83938"
                        yFract="0.12420693"
                        z3="7.27072"
                        zFract="0.29937843"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399"
                        xFract="0.62857666"
                        y3="10.8076"
                        yFract="0.72979961"
                        z3="6.81397"
                        zFract="0.28057134"/>
                  <atom elementType="Fe"
                        id="a36"
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                  <bond atomRefs2="a18 a65" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a97" order="S"/>
                  <bond atomRefs2="a19 a106" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a102" order="S"/>
                  <bond atomRefs2="a20 a110" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a22 a69" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a65" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a96" order="S"/>
                  <bond atomRefs2="a23 a97" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a114" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a27 a99" order="S"/>
                  <bond atomRefs2="a27 a105" order="S"/>
                  <bond atomRefs2="a28 a106" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a69" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a114" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a37 a114" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a109" order="S"/>
                  <bond atomRefs2="a85 a109" order="S"/>
                  <bond atomRefs2="a86 a108" order="S"/>
                  <bond atomRefs2="a87 a110" order="S"/>
                  <bond atomRefs2="a88 a111" order="S"/>
                  <bond atomRefs2="a89 a111" order="S"/>
                  <bond atomRefs2="a90 a112" order="S"/>
                  <bond atomRefs2="a91 a113" order="S"/>
                  <bond atomRefs2="a92 a113" order="S"/>
                  <bond atomRefs2="a93 a112" order="S"/>
                  <bond atomRefs2="a108 a114" order="S"/>
                  <bond atomRefs2="a115 a108" order="S"/>
                  <bond atomRefs2="a115 a110" order="S"/>
                  <bond atomRefs2="a115 a109" order="S"/>
                  <bond atomRefs2="a115 a112" order="S"/>
                  <bond atomRefs2="a115 a24" order="S"/>
               </bondArray>
               <formula concise="CH24Br32Fe37O20K">
                  <atomArray count="1 24 32 37 20 1" elementType="C H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4994.289999999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
