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                  <bond atomRefs2="a46 a97" order="S"/>
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                  <bond atomRefs2="a50 a60" order="S"/>
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                  <bond atomRefs2="a52 a60" order="S"/>
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                  <bond atomRefs2="a54 a104" order="S"/>
                  <bond atomRefs2="a56 a98" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a98" order="S"/>
                  <bond atomRefs2="a60 a94" order="S"/>
                  <bond atomRefs2="a62 a103" order="S"/>
                  <bond atomRefs2="a62 a91" order="S"/>
                  <bond atomRefs2="a64 a93" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
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                  <bond atomRefs2="a66 a100" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a97" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a96" order="S"/>
                  <bond atomRefs2="a70 a106" order="S"/>
                  <bond atomRefs2="a70 a98" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a87 a107" order="S"/>
                  <bond atomRefs2="a88 a107" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
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               <formula concise="C2H18Br32Co38O17">
                  <atomArray count="2 18 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5092.400799999998</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">694.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Br 06Sep2000|PAW_PBE Co 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Br Co H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">79.90 58.93 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">7.00 9.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">32 38 18 17 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">94.155</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.60908228</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.60908180</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-460.60908204</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9269</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4954974E-04</array>
                  </module>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.07657438131446</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a63" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a63" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a61" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a34 a90" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a36 a95" order="S"/>
                  <bond atomRefs2="a38 a101" order="S"/>
                  <bond atomRefs2="a38 a96" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a89" order="S"/>
                  <bond atomRefs2="a40 a93" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a42 a100" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a90" order="S"/>
                  <bond atomRefs2="a44 a92" order="S"/>
                  <bond atomRefs2="a46 a97" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a92" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a48 a102" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a99" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a52 a100" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a104" order="S"/>
                  <bond atomRefs2="a56 a98" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a98" order="S"/>
                  <bond atomRefs2="a60 a94" order="S"/>
                  <bond atomRefs2="a62 a103" order="S"/>
                  <bond atomRefs2="a62 a91" order="S"/>
                  <bond atomRefs2="a64 a93" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a106" order="S"/>
                  <bond atomRefs2="a65 a107" order="S"/>
                  <bond atomRefs2="a65 a103" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a100" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
                  <bond atomRefs2="a67 a97" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a96" order="S"/>
                  <bond atomRefs2="a70 a106" order="S"/>
                  <bond atomRefs2="a70 a98" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a87 a107" order="S"/>
                  <bond atomRefs2="a88 a107" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Co38O17">
                  <atomArray count="2 18 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5092.400799999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-20T16:26:06.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.753118434</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.75311843410003</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.076574381</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.84413988"
                        xFract="0.16666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-1.84413988"
                        xFract="0.08333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="-1.84413973"
                        xFract="0.16666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-3.68827968"
                        xFract="0.08333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a7"
                        x3="-3.68827953"
                        xFract="0.16666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a8"
                        x3="-5.53241949"
                        xFract="0.08333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a9"
                        x3="5.53241949"
                        xFract="0.41666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a10"
                        x3="3.68827953"
                        xFract="0.33333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a11"
                        x3="3.68827968"
                        xFract="0.41666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a12"
                        x3="1.84413973"
                        xFract="0.33333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="1.84413988"
                        xFract="0.41666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="-0.00000007"
                        xFract="0.33333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a16"
                        x3="-1.84413988"
                        xFract="0.33333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="9.2206991"
                        xFract="0.66666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="7.37655914"
                        xFract="0.58333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a19"
                        x3="7.37655929"
                        xFract="0.66666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a20"
                        x3="5.53241934"
                        xFract="0.58333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a21"
                        x3="5.53241949"
                        xFract="0.66666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a22"
                        x3="3.68827953"
                        xFract="0.58333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a23"
                        x3="3.68827968"
                        xFract="0.66666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a24"
                        x3="1.84413973"
                        xFract="0.58333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a25"
                        x3="12.9089787"
                        xFract="0.91666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a26"
                        x3="11.06483875"
                        xFract="0.83333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a27"
                        x3="11.0648389"
                        xFract="0.91666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a28"
                        x3="9.22069895"
                        xFract="0.83333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a29"
                        x3="9.2206991"
                        xFract="0.91666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a30"
                        x3="7.37655914"
                        xFract="0.83333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a31"
                        x3="7.37655929"
                        xFract="0.91666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a32"
                        x3="5.53241934"
                        xFract="0.83333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Co"
                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a34"
                        x3="-0.34674217"
                        xFract="0.02845126"
                        y3="1.3275944"
                        yFract="0.10390847"
                        z3="8.10806065"
                        zFract="0.33676139"/>
                  <atom elementType="Co"
                        id="a35"
                        x3="-1.8441398"
                        xFract="0.0000"
                        y3="3.19414384"
                        yFract="0.2500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a36"
                        x3="11.92576317"
                        xFract="0.90190633"
                        y3="2.39052063"
                        yFract="0.18710183"
                        z3="7.77062385"
                        zFract="0.32274624"/>
                  <atom elementType="Co"
                        id="a37"
                        x3="-3.68827961"
                        xFract="0.0000"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a38"
                        x3="-2.73697294"
                        xFract="0.02747586"
                        y3="5.44267097"
                        yFract="0.42598825"
                        z3="8.151548"
                        zFract="0.3385676"/>
                  <atom elementType="Co"
                        id="a39"
                        x3="-5.53241941"
                        xFract="0.0000"
                        y3="9.58243151"
                        yFract="0.7500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a40"
                        x3="-3.62118309"
                        xFract="0.18571538"
                        y3="11.01768619"
                        yFract="0.86233485"
                        z3="8.70494903"
                        zFract="0.36155264"/>
                  <atom elementType="Co"
                        id="a41"
                        x3="3.68827961"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a42"
                        x3="5.34520905"
                        xFract="0.39676934"
                        y3="0.88053308"
                        yFract="0.06891777"
                        z3="8.75531843"
                        zFract="0.36364469"/>
                  <atom elementType="Co"
                        id="a43"
                        x3="1.8441398"
                        xFract="0.2500"
                        y3="3.19414384"
                        yFract="0.2500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a44"
                        x3="0.71937725"
                        xFract="0.22455321"
                        y3="4.49204407"
                        yFract="0.35158436"
                        z3="8.84509684"
                        zFract="0.36737356"/>
                  <atom elementType="Co"
                        id="a45"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a46"
                        x3="-0.19248401"
                        xFract="0.29691509"
                        y3="7.92050812"
                        yFract="0.61992419"
                        z3="8.51483799"
                        zFract="0.35365654"/>
                  <atom elementType="Co"
                        id="a47"
                        x3="-1.8441398"
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                        y3="9.58243151"
                        yFract="0.7500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        id="a48"
                        x3="-0.92101528"
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                        y3="1.4896995"
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                        zFract="0.34102716"/>
                  <atom elementType="Co"
                        id="a51"
                        x3="5.53241941"
                        xFract="0.5000"
                        y3="3.19414384"
                        yFract="0.2500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a52"
                        x3="6.23486731"
                        xFract="0.56128521"
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                        yFract="0.27734338"
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                        id="a53"
                        x3="3.68827961"
                        xFract="0.5000"
                        y3="6.38828767"
                        yFract="0.5000"
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                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a54"
                        x3="6.93084759"
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                        zFract="0.31780121"/>
                  <atom elementType="Co"
                        id="a55"
                        x3="1.8441398"
                        xFract="0.5000"
                        y3="9.58243151"
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                  <atom elementType="Co"
                        id="a56"
                        x3="1.40892163"
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                        id="a57"
                        x3="11.06483883"
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                        id="a58"
                        x3="2.88739418"
                        xFract="0.66366091"
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                        z3="8.00063339"
                        zFract="0.33229949"/>
                  <atom elementType="Co"
                        id="a59"
                        x3="9.22069902"
                        xFract="0.7500"
                        y3="3.19414384"
                        yFract="0.2500"
                        z3="3.45246953"
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                        id="a60"
                        x3="8.65466967"
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                        zFract="0.34536723"/>
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                        id="a61"
                        x3="7.37655922"
                        xFract="0.7500"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        id="a62"
                        x3="9.00653412"
                        xFract="0.87036443"
                        y3="6.64077874"
                        yFract="0.51976203"
                        z3="8.4572904"
                        zFract="0.35126635"/>
                  <atom elementType="Co"
                        id="a63"
                        x3="5.53241941"
                        xFract="0.7500"
                        y3="9.58243151"
                        yFract="0.7500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a64"
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                  <bond atomRefs2="a106 a107" order="S"/>
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               <formula concise="C2H18Br32Co38O17">
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                  <scalar units="unit:dalton">5092.400799999998</scalar>
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                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:energyCutoff">
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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">-.5E-01</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">694.0000</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:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
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               <parameter dictRef="v:ldautype">
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               <parameter dictRef="v:gga">
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Br 06Sep2000|PAW_PBE Co 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="5">7.00 9.00 1.00 6.00 4.00</array>
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         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.861</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.162</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">89.094</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">94.117</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.40823287</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.40822971</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-460.40823129</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9987</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2306977E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.753118434</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.75311843410003</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.076574381</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
                        zFract="0.0830683"/>
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                        x3="0.0000"
                        xFract="0.08333336"
                        y3="2.12943"
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                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-0.0000"
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                        yFract="0.33333345"
                        z3="2.0000"
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                        id="a4"
                        x3="-1.84414"
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                        y3="5.32357"
                        yFract="0.41666643"
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                  <atom elementType="Br"
                        id="a5"
                        x3="-1.84414"
                        xFract="0.16666656"
                        y3="7.4530"
                        yFract="0.58333315"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-3.68828"
                        xFract="0.08333343"
                        y3="8.51772"
                        yFract="0.66666691"
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                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a7"
                        x3="-3.68828"
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                        y3="10.64715"
                        yFract="0.83333364"
                        z3="2.0000"
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                  <atom elementType="Br"
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                        x3="-5.53242"
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                        y3="11.71186"
                        yFract="0.91666661"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a9"
                        x3="5.53242"
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                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
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                  <atom elementType="Br"
                        id="a10"
                        x3="3.68828"
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                        yFract="0.33333345"
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                        x3="0.0000"
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                        z3="9.40123"
                        zFract="0.39047208"/>
                  <atom elementType="C"
                        id="a107"
                        x3="5.38932"
                        xFract="0.63072129"
                        y3="6.78234"
                        yFract="0.53084178"
                        z3="10.11776"
                        zFract="0.42023254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a51" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a53" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a55" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a59" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a19 a61" order="S"/>
                  <bond atomRefs2="a19 a59" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a61" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a63" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a63" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a61" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a34 a90" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a36 a95" order="S"/>
                  <bond atomRefs2="a38 a101" order="S"/>
                  <bond atomRefs2="a38 a96" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a89" order="S"/>
                  <bond atomRefs2="a40 a93" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a42 a100" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a90" order="S"/>
                  <bond atomRefs2="a44 a92" order="S"/>
                  <bond atomRefs2="a46 a97" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a92" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a48 a102" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a99" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a52 a100" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a104" order="S"/>
                  <bond atomRefs2="a56 a98" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a98" order="S"/>
                  <bond atomRefs2="a60 a94" order="S"/>
                  <bond atomRefs2="a62 a103" order="S"/>
                  <bond atomRefs2="a62 a91" order="S"/>
                  <bond atomRefs2="a64 a93" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a106" order="S"/>
                  <bond atomRefs2="a65 a107" order="S"/>
                  <bond atomRefs2="a65 a103" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a100" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a97" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a96" order="S"/>
                  <bond atomRefs2="a70 a106" order="S"/>
                  <bond atomRefs2="a70 a98" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a87 a107" order="S"/>
                  <bond atomRefs2="a88 a107" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Co38O17">
                  <atomArray count="2 18 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5092.400799999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-20T16:26:06.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.753118434</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.75311843410003</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.076574381</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.84413988"
                        xFract="0.16666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-1.84413988"
                        xFract="0.08333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="-1.84413973"
                        xFract="0.16666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-3.68827968"
                        xFract="0.08333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a7"
                        x3="-3.68827953"
                        xFract="0.16666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a8"
                        x3="-5.53241949"
                        xFract="0.08333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a9"
                        x3="5.53241949"
                        xFract="0.41666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a10"
                        x3="3.68827953"
                        xFract="0.33333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a11"
                        x3="3.68827968"
                        xFract="0.41666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a12"
                        x3="1.84413973"
                        xFract="0.33333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="1.84413988"
                        xFract="0.41666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="-0.00000007"
                        xFract="0.33333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a16"
                        x3="-1.84413988"
                        xFract="0.33333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="9.2206991"
                        xFract="0.66666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="7.37655914"
                        xFract="0.58333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a19"
                        x3="7.37655929"
                        xFract="0.66666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a20"
                        x3="5.53241934"
                        xFract="0.58333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a21"
                        x3="5.53241949"
                        xFract="0.66666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a22"
                        x3="3.68827953"
                        xFract="0.58333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a23"
                        x3="3.68827968"
                        xFract="0.66666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a24"
                        x3="1.84413973"
                        xFract="0.58333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a25"
                        x3="12.9089787"
                        xFract="0.91666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a26"
                        x3="11.06483875"
                        xFract="0.83333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a27"
                        x3="11.0648389"
                        xFract="0.91666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a28"
                        x3="9.22069895"
                        xFract="0.83333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a29"
                        x3="9.2206991"
                        xFract="0.91666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a30"
                        x3="7.37655914"
                        xFract="0.83333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a31"
                        x3="7.37655929"
                        xFract="0.91666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a32"
                        x3="5.53241934"
                        xFract="0.83333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Co"
                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a34"
                        x3="-0.34674217"
                        xFract="0.02845126"
                        y3="1.3275944"
                        yFract="0.10390847"
                        z3="8.10806065"
                        zFract="0.33676139"/>
                  <atom elementType="Co"
                        id="a35"
                        x3="-1.8441398"
                        xFract="0.0000"
                        y3="3.19414384"
                        yFract="0.2500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a36"
                        x3="11.92576317"
                        xFract="0.90190633"
                        y3="2.39052063"
                        yFract="0.18710183"
                        z3="7.77062385"
                        zFract="0.32274624"/>
                  <atom elementType="Co"
                        id="a37"
                        x3="-3.68827961"
                        xFract="0.0000"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a38"
                        x3="-2.73697294"
                        xFract="0.02747586"
                        y3="5.44267097"
                        yFract="0.42598825"
                        z3="8.151548"
                        zFract="0.3385676"/>
                  <atom elementType="Co"
                        id="a39"
                        x3="-5.53241941"
                        xFract="0.0000"
                        y3="9.58243151"
                        yFract="0.7500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a40"
                        x3="-3.62118309"
                        xFract="0.18571538"
                        y3="11.01768619"
                        yFract="0.86233485"
                        z3="8.70494903"
                        zFract="0.36155264"/>
                  <atom elementType="Co"
                        id="a41"
                        x3="3.68827961"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a42"
                        x3="5.34520905"
                        xFract="0.39676934"
                        y3="0.88053308"
                        yFract="0.06891777"
                        z3="8.75531843"
                        zFract="0.36364469"/>
                  <atom elementType="Co"
                        id="a43"
                        x3="1.8441398"
                        xFract="0.2500"
                        y3="3.19414384"
                        yFract="0.2500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a44"
                        x3="0.71937725"
                        xFract="0.22455321"
                        y3="4.49204407"
                        yFract="0.35158436"
                        z3="8.84509684"
                        zFract="0.36737356"/>
                  <atom elementType="Co"
                        id="a45"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a46"
                        x3="-0.19248401"
                        xFract="0.29691509"
                        y3="7.92050812"
                        yFract="0.61992419"
                        z3="8.51483799"
                        zFract="0.35365654"/>
                  <atom elementType="Co"
                        id="a47"
                        x3="-1.8441398"
                        xFract="0.2500"
                        y3="9.58243151"
                        yFract="0.7500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a48"
                        x3="-0.92101528"
                        xFract="0.35223163"
                        y3="10.59587317"
                        yFract="0.82932029"
                        z3="8.43342426"
                        zFract="0.35027509"/>
                  <atom elementType="Co"
                        id="a49"
                        x3="7.37655922"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a50"
                        x3="7.80611138"
                        xFract="0.5874141"
                        y3="1.4896995"
                        yFract="0.11659615"
                        z3="8.21076578"
                        zFract="0.34102716"/>
                  <atom elementType="Co"
                        id="a51"
                        x3="5.53241941"
                        xFract="0.5000"
                        y3="3.19414384"
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               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:sigma">
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                  <scalar dataType="xsd:string">T</scalar>
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                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                         size="5">PAW_PBE Br 06Sep2000|PAW_PBE Co 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
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0.558549 -0.016019 0.019404 0.022856 -0.000020 0.012215 -0.038270 -0.005403 -0.004957 -0.003190 0.052334 0.101414 -0.038205 -0.006348 -0.016542 -0.021106 -0.004630 0.026377 -0.025024 -0.007022 0.000921 0.005815 0.008897 -0.016536 0.017265 -0.053170 0.028489 0.086233 -0.068737 -0.128043 0.013295 0.000434 0.022766 0.005018 0.012291 -0.042060 -0.009610 -0.015098 -0.018784 0.002874 0.015622 -0.033781 -0.013655 0.046009 0.083923 0.079429 0.015496 -0.015175 0.012172 0.061026 0.135295 0.056656 0.041314 0.075702 -0.015874 0.085893 0.067802 -0.038331 0.020273 0.072788 0.069121 -0.048429 0.004153 -0.040176 0.078043 -0.283033 -0.179073 0.048967 0.042167 0.021524 0.033515 -0.043880 -0.017775 0.037350 0.001059 0.012307 -0.120599 -0.072907 -0.105980 0.069707 0.057261 -0.360326 0.019773 0.275291 -0.106712 -0.068459 -0.028616 0.041408 0.030473 -0.010171 0.010070 0.150079 0.085121 0.045363 -0.044467 0.054796 0.060255 0.345940 -0.040336 -0.225606 0.010408 -0.051454 -0.028508 -0.015902 -0.019488 -0.074751 -0.008493 0.029877 -0.034157 0.025790 0.084778 0.031268</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="107">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="107">0.009 0.008 0.008 0.009 0.008 0.011 0.008 0.009 0.009 0.009 0.009 0.010 0.009 0.008 0.008 0.008 0.009 0.009 0.009 0.009 0.008 0.010 0.008 0.009 0.008 0.010 0.008 0.008 0.009 0.010 0.008 0.008 0.016 0.018 0.012 0.028 0.016 0.016 0.016 -0.001 0.016 -0.001 0.016 0.006 0.016 0.009 0.012 0.013 0.016 0.013 0.017 0.012 0.016 0.004 0.016 0.009 0.015 -0.003 0.015 0.001 0.016 -0.004 0.012 0.004 0.001 0.037 0.030 -0.001 0.004 0.016 0.002 0.002 0.001 0.001 0.001 0.001 -0.000 0.001 -0.001 0.001 -0.000 0.000 0.000 0.002 0.001 0.003 0.003 -0.000 0.004 0.006 0.004 0.007 0.003 0.005 0.000 0.008 0.010 0.002 0.005 0.007 0.007 0.007 0.005 0.001 0.004 0.001 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="107">0.117 0.082 0.107 0.071 0.105 0.077 0.106 0.092 0.118 0.085 0.117 0.098 0.120 0.075 0.105 0.076 0.113 0.091 0.113 0.088 0.104 0.067 0.104 0.095 0.105 0.073 0.100 0.081 0.119 0.071 0.103 0.074 0.012 0.004 0.009 0.009 0.012 0.025 0.012 -0.004 0.012 0.016 0.012 0.014 0.012 0.014 0.009 -0.017 0.012 -0.003 0.012 -0.005 0.012 0.007 0.012 0.001 0.012 0.009 0.012 -0.004 0.011 0.005 0.009 0.003 0.006 0.003 -0.002 -0.017 -0.024 0.007 0.001 0.001 0.001 0.002 0.001 0.001 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.002 0.001 0.001 -0.000 -0.000 0.047 0.050 0.055 0.072 0.052 0.039 0.045 0.062 0.078 0.016 0.050 0.058 0.070 0.055 0.031 0.038 0.077 0.014 -0.012</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="107">0.001 0.002 0.001 0.003 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 2.592 2.265 2.108 2.273 2.576 2.673 2.587 2.465 2.585 2.377 2.581 2.556 2.586 2.511 2.029 2.211 2.577 2.338 2.574 2.082 2.585 2.153 2.587 2.085 2.587 2.108 2.502 2.107 2.568 2.125 2.003 2.204 1.855 2.298 2.305 2.202 2.031 2.157 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="107">0.127 0.091 0.116 0.082 0.114 0.090 0.115 0.103 0.128 0.096 0.126 0.109 0.130 0.085 0.114 0.086 0.123 0.102 0.122 0.099 0.113 0.079 0.113 0.106 0.114 0.085 0.109 0.092 0.130 0.083 0.113 0.084 2.620 2.287 2.130 2.311 2.604 2.714 2.616 2.461 2.613 2.393 2.610 2.576 2.614 2.534 2.050 2.207 2.605 2.349 2.603 2.088 2.612 2.163 2.615 2.094 2.615 2.114 2.529 2.105 2.595 2.127 2.024 2.210 1.861 2.339 2.333 2.184 2.010 2.180 0.003 0.003 0.003 0.002 0.003 0.003 0.002 0.003 0.001 0.002 0.001 0.002 0.002 0.004 0.002 0.004 0.003 -0.000 0.051 0.056 0.060 0.078 0.056 0.045 0.046 0.071 0.088 0.019 0.054 0.065 0.077 0.062 0.036 0.038 0.081 0.015 -0.009</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.839</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.201</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">89.064</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">94.103</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.16391732</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.16391726</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-460.16391729</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9557</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3214119E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.753118434</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.75311843410003</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.076574381</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.84414"
                        xFract="0.1666665"
                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.0000"
                        xFract="0.08333336"
                        y3="2.12943"
                        yFract="0.16666673"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-0.0000"
                        xFract="0.16666673"
                        y3="4.25886"
                        yFract="0.33333345"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-1.84414"
                        xFract="0.0833332"
                        y3="5.32357"
                        yFract="0.41666643"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="-1.84414"
                        xFract="0.16666656"
                        y3="7.4530"
                        yFract="0.58333315"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-3.68828"
                        xFract="0.08333343"
                        y3="8.51772"
                        yFract="0.66666691"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a7"
                        x3="-3.68828"
                        xFract="0.16666679"
                        y3="10.64715"
                        yFract="0.83333364"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a8"
                        x3="-5.53242"
                        xFract="0.08333326"
                        y3="11.71186"
                        yFract="0.91666661"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a9"
                        x3="5.53242"
                        xFract="0.41666653"
                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a10"
                        x3="3.68828"
                        xFract="0.33333339"
                        y3="2.12943"
                        yFract="0.16666673"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a11"
                        x3="3.68828"
                        xFract="0.41666675"
                        y3="4.25886"
                        yFract="0.33333345"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a12"
                        x3="1.84414"
                        xFract="0.33333323"
                        y3="5.32357"
                        yFract="0.41666643"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="1.84414"
                        xFract="0.41666659"
                        y3="7.4530"
                        yFract="0.58333315"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="0.0000"
                        xFract="0.33333345"
                        y3="8.51772"
                        yFract="0.66666691"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a15"
                        x3="-0.0000"
                        xFract="0.41666682"
                        y3="10.64715"
                        yFract="0.83333364"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a16"
                        x3="-1.84414"
                        xFract="0.33333329"
                        y3="11.71186"
                        yFract="0.91666661"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="9.2207"
                        xFract="0.66666655"
                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="7.37656"
                        xFract="0.58333342"
                        y3="2.12943"
                        yFract="0.16666673"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a19"
                        x3="7.37656"
                        xFract="0.66666678"
                        y3="4.25886"
                        yFract="0.33333345"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a20"
                        x3="5.53242"
                        xFract="0.58333325"
                        y3="5.32357"
                        yFract="0.41666643"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a21"
                        x3="5.53242"
                        xFract="0.66666662"
                        y3="7.4530"
                        yFract="0.58333315"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a22"
                        x3="3.68828"
                        xFract="0.58333348"
                        y3="8.51772"
                        yFract="0.66666691"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a23"
                        x3="3.68828"
                        xFract="0.66666684"
                        y3="10.64715"
                        yFract="0.83333364"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a24"
                        x3="1.84414"
                        xFract="0.58333332"
                        y3="11.71186"
                        yFract="0.91666661"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a25"
                        x3="12.90898"
                        xFract="0.91666658"
                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a26"
                        x3="11.06484"
                        xFract="0.83333344"
                        y3="2.12943"
                        yFract="0.16666673"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a27"
                        x3="11.06484"
                        xFract="0.91666681"
                        y3="4.25886"
                        yFract="0.33333345"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a28"
                        x3="9.2207"
                        xFract="0.83333328"
                        y3="5.32357"
                        yFract="0.41666643"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a29"
                        x3="9.2207"
                        xFract="0.91666664"
                        y3="7.4530"
                        yFract="0.58333315"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a30"
                        x3="7.37656"
                        xFract="0.83333351"
                        y3="8.51772"
                        yFract="0.66666691"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a31"
                        x3="7.37656"
                        xFract="0.91666687"
                        y3="10.64715"
                        yFract="0.83333364"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a32"
                        x3="5.53242"
                        xFract="0.83333334"
                        y3="11.71186"
                        yFract="0.91666661"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Co"
                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a34"
                        x3="-0.34674"
                        xFract="0.02845124"
                        y3="1.32759"
                        yFract="0.10390813"
                        z3="8.10806"
                        zFract="0.33676136"/>
                  <atom elementType="Co"
                        id="a35"
                        x3="-1.84414"
                        xFract="-0.00000016"
                        y3="3.19414"
                        yFract="0.2499997"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a36"
                        x3="11.92576"
                        xFract="0.90190609"
                        y3="2.39052"
                        yFract="0.18710178"
                        z3="7.77062"
                        zFract="0.32274608"/>
                  <atom elementType="Co"
                        id="a37"
                        x3="-3.68828"
                        xFract="0.00000006"
                        y3="6.38829"
                        yFract="0.50000018"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a38"
                        x3="-2.73697"
                        xFract="0.02747602"
                        y3="5.44267"
                        yFract="0.42598817"
                        z3="8.15155"
                        zFract="0.33856768"/>
                  <atom elementType="Co"
                        id="a39"
                        x3="-5.53242"
                        xFract="-0.0000001"
                        y3="9.58243"
                        yFract="0.74999988"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a40"
                        x3="-3.62118"
                        xFract="0.18571574"
                        y3="11.01769"
                        yFract="0.86233515"
                        z3="8.70495"
                        zFract="0.36155268"/>
                  <atom elementType="Co"
                        id="a41"
                        x3="3.68828"
                        xFract="0.25000003"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a42"
                        x3="5.34521"
                        xFract="0.39676928"
                        y3="0.88053"
                        yFract="0.06891753"
                        z3="8.75532"
                        zFract="0.36364476"/>
                  <atom elementType="Co"
                        id="a43"
                        x3="1.84414"
                        xFract="0.24999986"
                        y3="3.19414"
                        yFract="0.2499997"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a44"
                        x3="0.71938"
                        xFract="0.22455324"
                        y3="4.49204"
                        yFract="0.35158404"
                        z3="8.8451"
                        zFract="0.36737369"/>
                  <atom elementType="Co"
                        id="a45"
                        x3="-0.0000"
                        xFract="0.25000009"
                        y3="6.38829"
                        yFract="0.50000018"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a46"
                        x3="-0.19248"
                        xFract="0.29691544"
                        y3="7.92051"
                        yFract="0.61992434"
                        z3="8.51484"
                        zFract="0.35365662"/>
                  <atom elementType="Co"
                        id="a47"
                        x3="-1.84414"
                        xFract="0.24999993"
                        y3="9.58243"
                        yFract="0.74999988"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a48"
                        x3="-0.92102"
                        xFract="0.35223119"
                        y3="10.59587"
                        yFract="0.82932004"
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                  <bond atomRefs2="a105 a106" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
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               <formula concise="C2H18Br32Co38O17">
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <bond atomRefs2="a50 a60" order="S"/>
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                  <bond atomRefs2="a52 a60" order="S"/>
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                  <bond atomRefs2="a54 a104" order="S"/>
                  <bond atomRefs2="a56 a98" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a98" order="S"/>
                  <bond atomRefs2="a60 a94" order="S"/>
                  <bond atomRefs2="a62 a103" order="S"/>
                  <bond atomRefs2="a62 a91" order="S"/>
                  <bond atomRefs2="a64 a93" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a106" order="S"/>
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                  <bond atomRefs2="a66 a100" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a97" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a106" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a96" order="S"/>
                  <bond atomRefs2="a70 a106" order="S"/>
                  <bond atomRefs2="a70 a98" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a87 a107" order="S"/>
                  <bond atomRefs2="a88 a107" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Co38O17">
                  <atomArray count="2 18 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5092.400799999998</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">694.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Br 06Sep2000|PAW_PBE Co 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Br Co H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">79.90 58.93 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">7.00 9.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">32 38 18 17 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.845</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.165</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">89.123</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">94.133</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.01159778</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.01159777</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-460.01159778</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9781</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1480038E-03</array>
                  </module>
               </property>
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            <molecule id="final">
               <crystal>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.076574381</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                        x3="0.0000"
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                        x3="-0.0000"
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                        x3="-3.68828"
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                        x3="-3.68828"
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                        x3="-5.53242"
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                        id="a9"
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                        x3="5.47826"
                        xFract="0.60544098"
                        y3="5.9823"
                        yFract="0.46822406"
                        z3="10.2299"
                        zFract="0.42489018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
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                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
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                  <bond atomRefs2="a4 a37" order="S"/>
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                  <bond atomRefs2="a4 a45" order="S"/>
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                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
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                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
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                  <bond atomRefs2="a8 a39" order="S"/>
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                  <bond atomRefs2="a9 a49" order="S"/>
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                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a53" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a55" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a59" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a59" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a61" order="S"/>
                  <bond atomRefs2="a20 a61" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
                  <bond atomRefs2="a22 a63" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a63" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a61" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a34 a90" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a36 a95" order="S"/>
                  <bond atomRefs2="a38 a101" order="S"/>
                  <bond atomRefs2="a38 a96" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a89" order="S"/>
                  <bond atomRefs2="a40 a93" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a42 a100" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a90" order="S"/>
                  <bond atomRefs2="a44 a92" order="S"/>
                  <bond atomRefs2="a46 a97" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a92" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a48 a102" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a99" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a52 a100" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a54 a104" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a56 a98" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a98" order="S"/>
                  <bond atomRefs2="a60 a94" order="S"/>
                  <bond atomRefs2="a62 a103" order="S"/>
                  <bond atomRefs2="a62 a91" order="S"/>
                  <bond atomRefs2="a64 a93" order="S"/>
                  <bond atomRefs2="a65 a106" order="S"/>
                  <bond atomRefs2="a65 a107" order="S"/>
                  <bond atomRefs2="a65 a103" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a100" order="S"/>
                  <bond atomRefs2="a67 a97" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a96" order="S"/>
                  <bond atomRefs2="a70 a98" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a87 a107" order="S"/>
                  <bond atomRefs2="a88 a107" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Co38O17">
                  <atomArray count="2 18 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5092.400799999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-20T16:26:06.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.753118434</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.75311843410003</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.076574381</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.84413988"
                        xFract="0.16666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-1.84413988"
                        xFract="0.08333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="-1.84413973"
                        xFract="0.16666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-3.68827968"
                        xFract="0.08333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a7"
                        x3="-3.68827953"
                        xFract="0.16666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a8"
                        x3="-5.53241949"
                        xFract="0.08333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a9"
                        x3="5.53241949"
                        xFract="0.41666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a10"
                        x3="3.68827953"
                        xFract="0.33333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a11"
                        x3="3.68827968"
                        xFract="0.41666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a12"
                        x3="1.84413973"
                        xFract="0.33333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="1.84413988"
                        xFract="0.41666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="-0.00000007"
                        xFract="0.33333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a16"
                        x3="-1.84413988"
                        xFract="0.33333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="9.2206991"
                        xFract="0.66666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="7.37655914"
                        xFract="0.58333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a19"
                        x3="7.37655929"
                        xFract="0.66666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a20"
                        x3="5.53241934"
                        xFract="0.58333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a21"
                        x3="5.53241949"
                        xFract="0.66666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a22"
                        x3="3.68827953"
                        xFract="0.58333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a23"
                        x3="3.68827968"
                        xFract="0.66666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a24"
                        x3="1.84413973"
                        xFract="0.58333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a25"
                        x3="12.9089787"
                        xFract="0.91666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a26"
                        x3="11.06483875"
                        xFract="0.83333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a27"
                        x3="11.0648389"
                        xFract="0.91666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a28"
                        x3="9.22069895"
                        xFract="0.83333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a29"
                        x3="9.2206991"
                        xFract="0.91666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a30"
                        x3="7.37655914"
                        xFract="0.83333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a31"
                        x3="7.37655929"
                        xFract="0.91666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a32"
                        x3="5.53241934"
                        xFract="0.83333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Co"
                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a34"
                        x3="-0.34674217"
                        xFract="0.02845126"
                        y3="1.3275944"
                        yFract="0.10390847"
                        z3="8.10806065"
                        zFract="0.33676139"/>
                  <atom elementType="Co"
                        id="a35"
                        x3="-1.8441398"
                        xFract="0.0000"
                        y3="3.19414384"
                        yFract="0.2500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a36"
                        x3="11.92576317"
                        xFract="0.90190633"
                        y3="2.39052063"
                        yFract="0.18710183"
                        z3="7.77062385"
                        zFract="0.32274624"/>
                  <atom elementType="Co"
                        id="a37"
                        x3="-3.68827961"
                        xFract="0.0000"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a38"
                        x3="-2.73697294"
                        xFract="0.02747586"
                        y3="5.44267097"
                        yFract="0.42598825"
                        z3="8.151548"
                        zFract="0.3385676"/>
                  <atom elementType="Co"
                        id="a39"
                        x3="-5.53241941"
                        xFract="0.0000"
                        y3="9.58243151"
                        yFract="0.7500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a40"
                        x3="-3.62118309"
                        xFract="0.18571538"
                        y3="11.01768619"
                        yFract="0.86233485"
                        z3="8.70494903"
                        zFract="0.36155264"/>
                  <atom elementType="Co"
                        id="a41"
                        x3="3.68827961"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a42"
                        x3="5.34520905"
                        xFract="0.39676934"
                        y3="0.88053308"
                        yFract="0.06891777"
                        z3="8.75531843"
                        zFract="0.36364469"/>
                  <atom elementType="Co"
                        id="a43"
                        x3="1.8441398"
                        xFract="0.2500"
                        y3="3.19414384"
                        yFract="0.2500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a44"
                        x3="0.71937725"
                        xFract="0.22455321"
                        y3="4.49204407"
                        yFract="0.35158436"
                        z3="8.84509684"
                        zFract="0.36737356"/>
                  <atom elementType="Co"
                        id="a45"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a46"
                        x3="-0.19248401"
                        xFract="0.29691509"
                        y3="7.92050812"
                        yFract="0.61992419"
                        z3="8.51483799"
                        zFract="0.35365654"/>
                  <atom elementType="Co"
                        id="a47"
                        x3="-1.8441398"
                        xFract="0.2500"
                        y3="9.58243151"
                        yFract="0.7500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a48"
                        x3="-0.92101528"
                        xFract="0.35223163"
                        y3="10.59587317"
                        yFract="0.82932029"
                        z3="8.43342426"
                        zFract="0.35027509"/>
                  <atom elementType="Co"
                        id="a49"
                        x3="7.37655922"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a50"
                        x3="7.80611138"
                        xFract="0.5874141"
                        y3="1.4896995"
                        yFract="0.11659615"
                        z3="8.21076578"
                        zFract="0.34102716"/>
                  <atom elementType="Co"
                        id="a51"
                        x3="5.53241941"
                        xFract="0.5000"
                        y3="3.19414384"
                        yFract="0.2500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a52"
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
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               <parameter dictRef="v:ismear">
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                  <scalar>true</scalar>
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               <parameter dictRef="v:lhfcalc">
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0.193245 -0.016918 0.025602 0.028914 0.010217 0.020149 -0.039239 -0.000110 -0.004641 -0.007003 -0.049788 0.049625 0.017791 -0.017273 -0.013750 -0.049973 -0.011291 0.052766 -0.029469 -0.019057 0.056032 0.107985 0.008550 -0.012468 0.010236 0.064883 0.025064 0.125821 -0.040095 -0.133924 0.061997 -0.023910 0.007889 0.013751 0.008060 -0.086851 -0.037688 -0.003842 -0.025078 0.002123 0.073051 -0.018337 0.070415 0.026560 0.023841 0.054016 0.020878 -0.016272 0.028244 0.023880 0.022810 0.075465 0.030135 -0.073906 -0.051136 0.059804 0.008460 -0.049802 -0.043714 -0.008394 0.071056 -0.031699 0.017240 -0.032113 0.073230 -0.136553 -0.089634 0.052454 0.010835 0.056366 0.123204 -0.067609 -0.007760 0.019259 -0.058079 -0.072300 -0.096949 -0.067057 -0.086937 0.082822 0.091543 -0.110828 0.029880 0.157789 -0.075120 -0.010355 -0.058164 0.036050 -0.146090 0.057340 -0.000450 0.135750 0.084956 0.044006 -0.073684 -0.051752 -0.026026 0.324939 -0.038399 -0.187923 -0.007082 -0.070143 -0.031284 -0.019872 0.003731 0.044779 0.067754 -0.046918 0.012397 0.000804 -0.012380 0.027453</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="107">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="107">0.009 0.009 0.008 0.009 0.009 0.011 0.008 0.008 0.008 0.009 0.009 0.010 0.008 0.008 0.008 0.009 0.009 0.009 0.009 0.009 0.009 0.011 0.008 0.008 0.008 0.010 0.008 0.009 0.008 0.010 0.008 0.009 0.016 0.020 0.012 0.028 0.015 0.017 0.013 -0.001 0.014 -0.001 0.015 0.010 0.016 0.009 0.015 0.013 0.016 0.017 0.015 0.010 0.015 0.004 0.014 0.009 0.016 -0.002 0.016 0.009 0.015 -0.003 0.015 0.004 0.012 0.036 0.030 -0.001 0.002 0.027 0.002 0.002 0.001 0.001 0.001 0.001 -0.000 0.001 -0.001 0.002 -0.000 0.001 0.000 0.002 0.001 0.003 0.002 -0.003 0.004 0.007 0.004 0.007 0.003 0.005 0.000 0.009 0.011 0.002 0.005 0.006 0.007 0.007 0.007 0.001 0.001 -0.002 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="107">0.113 0.083 0.105 0.070 0.117 0.078 0.105 0.079 0.108 0.079 0.108 0.097 0.105 0.076 0.105 0.085 0.119 0.093 0.108 0.081 0.109 0.077 0.106 0.084 0.104 0.077 0.104 0.081 0.102 0.077 0.102 0.085 0.012 0.004 0.009 0.009 0.012 0.025 0.010 -0.004 0.011 0.017 0.012 0.017 0.012 0.014 0.012 -0.016 0.012 -0.000 0.011 -0.002 0.011 0.009 0.010 0.001 0.012 0.009 0.012 -0.001 0.011 0.005 0.011 0.003 0.011 0.010 0.004 -0.017 -0.024 0.008 0.001 0.001 0.001 0.002 0.001 0.001 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.002 0.001 0.001 0.000 0.000 0.046 0.054 0.056 0.075 0.052 0.041 0.045 0.063 0.082 0.013 0.048 0.059 0.070 0.058 0.033 0.037 -0.002 -0.017 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="107">0.001 0.001 0.001 0.003 0.001 0.002 0.001 0.001 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.001 0.001 0.002 0.001 0.002 0.001 0.003 0.001 0.002 0.001 0.001 0.001 0.002 2.588 2.267 2.066 2.283 2.577 2.674 2.261 2.465 2.539 2.376 2.575 2.568 2.591 2.510 2.564 2.215 2.577 2.338 2.452 2.067 2.564 2.146 2.211 2.082 2.593 2.107 2.565 2.081 2.513 2.119 2.547 2.199 1.838 2.326 2.246 2.205 2.028 2.123 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="107">0.123 0.093 0.115 0.081 0.127 0.091 0.114 0.088 0.118 0.089 0.117 0.108 0.115 0.086 0.114 0.096 0.129 0.104 0.117 0.091 0.118 0.090 0.115 0.094 0.113 0.089 0.113 0.092 0.111 0.088 0.111 0.096 2.615 2.291 2.087 2.320 2.605 2.715 2.285 2.461 2.565 2.392 2.602 2.595 2.619 2.533 2.590 2.212 2.605 2.355 2.478 2.075 2.591 2.159 2.235 2.092 2.620 2.113 2.593 2.089 2.539 2.122 2.573 2.206 1.861 2.371 2.280 2.186 2.006 2.158 0.003 0.003 0.002 0.002 0.002 0.002 0.001 0.003 0.001 0.002 0.001 0.002 0.002 0.004 0.002 0.004 0.002 -0.002 0.050 0.060 0.060 0.083 0.056 0.047 0.045 0.071 0.093 0.015 0.053 0.065 0.077 0.065 0.039 0.038 -0.001 -0.018 0.010</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.872</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.126</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">89.090</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">94.088</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-459.97231953</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-459.97231936</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-459.97231944</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9126</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2974361E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.753118434</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.75311843410003</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.076574381</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.84414"
                        xFract="0.1666665"
                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.0000"
                        xFract="0.08333336"
                        y3="2.12943"
                        yFract="0.16666673"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-0.0000"
                        xFract="0.16666673"
                        y3="4.25886"
                        yFract="0.33333345"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-1.84414"
                        xFract="0.0833332"
                        y3="5.32357"
                        yFract="0.41666643"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="-1.84414"
                        xFract="0.16666656"
                        y3="7.4530"
                        yFract="0.58333315"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-3.68828"
                        xFract="0.08333343"
                        y3="8.51772"
                        yFract="0.66666691"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a7"
                        x3="-3.68828"
                        xFract="0.16666679"
                        y3="10.64715"
                        yFract="0.83333364"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a8"
                        x3="-5.53242"
                        xFract="0.08333326"
                        y3="11.71186"
                        yFract="0.91666661"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a9"
                        x3="5.53242"
                        xFract="0.41666653"
                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a10"
                        x3="3.68828"
                        xFract="0.33333339"
                        y3="2.12943"
                        yFract="0.16666673"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a11"
                        x3="3.68828"
                        xFract="0.41666675"
                        y3="4.25886"
                        yFract="0.33333345"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a12"
                        x3="1.84414"
                        xFract="0.33333323"
                        y3="5.32357"
                        yFract="0.41666643"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="1.84414"
                        xFract="0.41666659"
                        y3="7.4530"
                        yFract="0.58333315"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="0.0000"
                        xFract="0.33333345"
                        y3="8.51772"
                        yFract="0.66666691"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a15"
                        x3="-0.0000"
                        xFract="0.41666682"
                        y3="10.64715"
                        yFract="0.83333364"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a16"
                        x3="-1.84414"
                        xFract="0.33333329"
                        y3="11.71186"
                        yFract="0.91666661"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="9.2207"
                        xFract="0.66666655"
                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="7.37656"
                        xFract="0.58333342"
                        y3="2.12943"
                        yFract="0.16666673"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a19"
                        x3="7.37656"
                        xFract="0.66666678"
                        y3="4.25886"
                        yFract="0.33333345"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a20"
                        x3="5.53242"
                        xFract="0.58333325"
                        y3="5.32357"
                        yFract="0.41666643"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a21"
                        x3="5.53242"
                        xFract="0.66666662"
                        y3="7.4530"
                        yFract="0.58333315"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a22"
                        x3="3.68828"
                        xFract="0.58333348"
                        y3="8.51772"
                        yFract="0.66666691"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a23"
                        x3="3.68828"
                        xFract="0.66666684"
                        y3="10.64715"
                        yFract="0.83333364"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a24"
                        x3="1.84414"
                        xFract="0.58333332"
                        y3="11.71186"
                        yFract="0.91666661"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a25"
                        x3="12.90898"
                        xFract="0.91666658"
                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a26"
                        x3="11.06484"
                        xFract="0.83333344"
                        y3="2.12943"
                        yFract="0.16666673"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a27"
                        x3="11.06484"
                        xFract="0.91666681"
                        y3="4.25886"
                        yFract="0.33333345"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a28"
                        x3="9.2207"
                        xFract="0.83333328"
                        y3="5.32357"
                        yFract="0.41666643"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a29"
                        x3="9.2207"
                        xFract="0.91666664"
                        y3="7.4530"
                        yFract="0.58333315"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a30"
                        x3="7.37656"
                        xFract="0.83333351"
                        y3="8.51772"
                        yFract="0.66666691"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a31"
                        x3="7.37656"
                        xFract="0.91666687"
                        y3="10.64715"
                        yFract="0.83333364"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a32"
                        x3="5.53242"
                        xFract="0.83333334"
                        y3="11.71186"
                        yFract="0.91666661"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Co"
                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a34"
                        x3="-0.34674"
                        xFract="0.02845124"
                        y3="1.32759"
                        yFract="0.10390813"
                        z3="8.10806"
                        zFract="0.33676136"/>
                  <atom elementType="Co"
                        id="a35"
                        x3="-1.84414"
                        xFract="-0.00000016"
                        y3="3.19414"
                        yFract="0.2499997"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a36"
                        x3="11.92576"
                        xFract="0.90190609"
                        y3="2.39052"
                        yFract="0.18710178"
                        z3="7.77062"
                        zFract="0.32274608"/>
                  <atom elementType="Co"
                        id="a37"
                        x3="-3.68828"
                        xFract="0.00000006"
                        y3="6.38829"
                        yFract="0.50000018"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a38"
                        x3="-2.73697"
                        xFract="0.02747602"
                        y3="5.44267"
                        yFract="0.42598817"
                        z3="8.15155"
                        zFract="0.33856768"/>
                  <atom elementType="Co"
                        id="a39"
                        x3="-5.53242"
                        xFract="-0.0000001"
                        y3="9.58243"
                        yFract="0.74999988"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a40"
                        x3="-3.62118"
                        xFract="0.18571574"
                        y3="11.01769"
                        yFract="0.86233515"
                        z3="8.70495"
                        zFract="0.36155268"/>
                  <atom elementType="Co"
                        id="a41"
                        x3="3.68828"
                        xFract="0.25000003"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a42"
                        x3="5.34521"
                        xFract="0.39676928"
                        y3="0.88053"
                        yFract="0.06891753"
                        z3="8.75532"
                        zFract="0.36364476"/>
                  <atom elementType="Co"
                        id="a43"
                        x3="1.84414"
                        xFract="0.24999986"
                        y3="3.19414"
                        yFract="0.2499997"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a44"
                        x3="0.71938"
                        xFract="0.22455324"
                        y3="4.49204"
                        yFract="0.35158404"
                        z3="8.8451"
                        zFract="0.36737369"/>
                  <atom elementType="Co"
                        id="a45"
                        x3="-0.0000"
                        xFract="0.25000009"
                        y3="6.38829"
                        yFract="0.50000018"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a46"
                        x3="-0.19248"
                        xFract="0.29691544"
                        y3="7.92051"
                        yFract="0.61992434"
                        z3="8.51484"
                        zFract="0.35365662"/>
                  <atom elementType="Co"
                        id="a47"
                        x3="-1.84414"
                        xFract="0.24999993"
                        y3="9.58243"
                        yFract="0.74999988"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a48"
                        x3="-0.92102"
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:programVersion">
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               <parameter dictRef="v:platform">
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            <parameterList/>
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         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.076574381</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                  <bond atomRefs2="a48 a102" order="S"/>
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                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
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                  <bond atomRefs2="a52 a60" order="S"/>
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                  <bond atomRefs2="a54 a104" order="S"/>
                  <bond atomRefs2="a56 a98" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a98" order="S"/>
                  <bond atomRefs2="a60 a94" order="S"/>
                  <bond atomRefs2="a62 a103" order="S"/>
                  <bond atomRefs2="a62 a91" order="S"/>
                  <bond atomRefs2="a64 a93" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
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                  <bond atomRefs2="a65 a106" order="S"/>
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                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a100" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a97" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a106" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a96" order="S"/>
                  <bond atomRefs2="a70 a106" order="S"/>
                  <bond atomRefs2="a70 a98" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a87 a107" order="S"/>
                  <bond atomRefs2="a88 a107" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Co38O17">
                  <atomArray count="2 18 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5092.400799999998</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">694.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Br 06Sep2000|PAW_PBE Co 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Br Co H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">79.90 58.93 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">7.00 9.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">32 38 18 17 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.888</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.284</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">88.737</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">93.909</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.13515784</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.13435417</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-460.13475600</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0406</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1488472E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.753118434</scalar>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.076574381</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                        z3="2.0000"
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                        x3="0.0000"
                        xFract="0.08333336"
                        y3="2.12943"
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                        z3="4.90494"
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                        x3="-0.0000"
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                        z3="2.0000"
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                        x3="-1.84414"
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                        x3="-1.84414"
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                        yFract="0.58333315"
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                        id="a6"
                        x3="-3.68828"
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                        y3="8.51772"
                        yFract="0.66666691"
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                        zFract="0.2037225"/>
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                        id="a7"
                        x3="-3.68828"
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                        x3="-5.53242"
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                        z3="4.90494"
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                        id="a9"
                        x3="5.53242"
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                        yFract="0.08333297"
                        z3="2.0000"
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                  <atom elementType="Br"
                        id="a10"
                        x3="3.68828"
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                  <atom elementType="C"
                        id="a107"
                        x3="5.61451"
                        xFract="0.58232727"
                        y3="5.15568"
                        yFract="0.40352597"
                        z3="9.72608"
                        zFract="0.40396444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
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                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a53" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a55" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a59" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a59" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a61" order="S"/>
                  <bond atomRefs2="a20 a61" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a63" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a63" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a61" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a34 a90" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a36 a95" order="S"/>
                  <bond atomRefs2="a38 a101" order="S"/>
                  <bond atomRefs2="a38 a96" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a89" order="S"/>
                  <bond atomRefs2="a40 a93" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a42 a100" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a90" order="S"/>
                  <bond atomRefs2="a44 a92" order="S"/>
                  <bond atomRefs2="a46 a97" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a92" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a48 a102" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a99" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a52 a100" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a107" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a104" order="S"/>
                  <bond atomRefs2="a56 a98" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a98" order="S"/>
                  <bond atomRefs2="a60 a94" order="S"/>
                  <bond atomRefs2="a62 a103" order="S"/>
                  <bond atomRefs2="a62 a91" order="S"/>
                  <bond atomRefs2="a64 a93" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a106" order="S"/>
                  <bond atomRefs2="a65 a107" order="S"/>
                  <bond atomRefs2="a65 a103" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a100" order="S"/>
                  <bond atomRefs2="a67 a97" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a96" order="S"/>
                  <bond atomRefs2="a70 a106" order="S"/>
                  <bond atomRefs2="a70 a98" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a87 a107" order="S"/>
                  <bond atomRefs2="a88 a107" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Co38O17">
                  <atomArray count="2 18 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5092.400799999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-20T16:26:06.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.753118434</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.75311843410003</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.076574381</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.84413988"
                        xFract="0.16666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-1.84413988"
                        xFract="0.08333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="-1.84413973"
                        xFract="0.16666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-3.68827968"
                        xFract="0.08333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a7"
                        x3="-3.68827953"
                        xFract="0.16666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a8"
                        x3="-5.53241949"
                        xFract="0.08333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a9"
                        x3="5.53241949"
                        xFract="0.41666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a10"
                        x3="3.68827953"
                        xFract="0.33333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a11"
                        x3="3.68827968"
                        xFract="0.41666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a12"
                        x3="1.84413973"
                        xFract="0.33333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="1.84413988"
                        xFract="0.41666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="-0.00000007"
                        xFract="0.33333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a16"
                        x3="-1.84413988"
                        xFract="0.33333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="9.2206991"
                        xFract="0.66666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="7.37655914"
                        xFract="0.58333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a19"
                        x3="7.37655929"
                        xFract="0.66666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a20"
                        x3="5.53241934"
                        xFract="0.58333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a21"
                        x3="5.53241949"
                        xFract="0.66666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a22"
                        x3="3.68827953"
                        xFract="0.58333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a23"
                        x3="3.68827968"
                        xFract="0.66666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a24"
                        x3="1.84413973"
                        xFract="0.58333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a25"
                        x3="12.9089787"
                        xFract="0.91666667"
                        y3="1.06471457"
                        yFract="0.08333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a26"
                        x3="11.06483875"
                        xFract="0.83333333"
                        y3="2.12942927"
                        yFract="0.16666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a27"
                        x3="11.0648389"
                        xFract="0.91666667"
                        y3="4.25885841"
                        yFract="0.33333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a28"
                        x3="9.22069895"
                        xFract="0.83333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a29"
                        x3="9.2206991"
                        xFract="0.91666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a30"
                        x3="7.37655914"
                        xFract="0.83333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Br"
                        id="a31"
                        x3="7.37655929"
                        xFract="0.91666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a32"
                        x3="5.53241934"
                        xFract="0.83333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
                  <atom elementType="Co"
                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a34"
                        x3="-0.34674217"
                        xFract="0.02845126"
                        y3="1.3275944"
                        yFract="0.10390847"
                        z3="8.10806065"
                        zFract="0.33676139"/>
                  <atom elementType="Co"
                        id="a35"
                        x3="-1.8441398"
                        xFract="0.0000"
                        y3="3.19414384"
                        yFract="0.2500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a36"
                        x3="11.92576317"
                        xFract="0.90190633"
                        y3="2.39052063"
                        yFract="0.18710183"
                        z3="7.77062385"
                        zFract="0.32274624"/>
                  <atom elementType="Co"
                        id="a37"
                        x3="-3.68827961"
                        xFract="0.0000"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a38"
                        x3="-2.73697294"
                        xFract="0.02747586"
                        y3="5.44267097"
                        yFract="0.42598825"
                        z3="8.151548"
                        zFract="0.3385676"/>
                  <atom elementType="Co"
                        id="a39"
                        x3="-5.53241941"
                        xFract="0.0000"
                        y3="9.58243151"
                        yFract="0.7500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a40"
                        x3="-3.62118309"
                        xFract="0.18571538"
                        y3="11.01768619"
                        yFract="0.86233485"
                        z3="8.70494903"
                        zFract="0.36155264"/>
                  <atom elementType="Co"
                        id="a41"
                        x3="3.68827961"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a42"
                        x3="5.34520905"
                        xFract="0.39676934"
                        y3="0.88053308"
                        yFract="0.06891777"
                        z3="8.75531843"
                        zFract="0.36364469"/>
                  <atom elementType="Co"
                        id="a43"
                        x3="1.8441398"
                        xFract="0.2500"
                        y3="3.19414384"
                        yFract="0.2500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a44"
                        x3="0.71937725"
                        xFract="0.22455321"
                        y3="4.49204407"
                        yFract="0.35158436"
                        z3="8.84509684"
                        zFract="0.36737356"/>
                  <atom elementType="Co"
                        id="a45"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a46"
                        x3="-0.19248401"
                        xFract="0.29691509"
                        y3="7.92050812"
                        yFract="0.61992419"
                        z3="8.51483799"
                        zFract="0.35365654"/>
                  <atom elementType="Co"
                        id="a47"
                        x3="-1.8441398"
                        xFract="0.2500"
                        y3="9.58243151"
                        yFract="0.7500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a48"
                        x3="-0.92101528"
                        xFract="0.35223163"
                        y3="10.59587317"
                        yFract="0.82932029"
                        z3="8.43342426"
                        zFract="0.35027509"/>
                  <atom elementType="Co"
                        id="a49"
                        x3="7.37655922"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a50"
                        x3="7.80611138"
                        xFract="0.5874141"
                        y3="1.4896995"
                        yFract="0.11659615"
                        z3="8.21076578"
                        zFract="0.34102716"/>
                  <atom elementType="Co"
                        id="a51"
                        x3="5.53241941"
                        xFract="0.5000"
                        y3="3.19414384"
                        yFract="0.2500"
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                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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                  <scalar dataType="xsd:string">T</scalar>
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                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
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               <parameter dictRef="v:voskown">
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               <parameter dictRef="v:lhfcalc">
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-0.003352 0.002440 0.017362 -0.036514 -0.017266 -0.013819 -0.001457 0.012402 0.032349 0.000224 -0.011734 0.006415 -0.036814 -0.043753 0.098087 -0.120042 -0.027049 0.056822 0.091626 0.032348 -0.016146 -0.020131 -0.064691 0.040459 0.154137 -0.024672 -0.032075 0.061005 -0.010180 0.041439 -0.008829 -0.074061 -0.119740 0.036292 0.000850 -0.009983 -0.011079 0.055808 -0.031728 0.016649 0.021628 0.048383 -0.025600 0.027809 0.005075 0.018617 0.043984 -0.090995 -0.018463 -0.033180 0.029291 -0.048737 0.008220 0.118952 -0.073384 -0.024503 -0.009486 0.060784 -0.042098 0.026162 -0.021156 -0.032674 -0.022888 0.044193 0.070032 0.016098 0.023091 0.047117 -0.083449 0.124456 0.016769 -0.056375 -0.058075 -0.030018 -0.011462 0.013388 -0.324402 0.359594 -0.416154 0.067858 0.053121 0.044119 0.089963 -0.093373 0.072935 -0.184601 -0.433008 -0.371003 0.049933 0.023643 0.046082 -0.047629 0.118408 -0.034087 0.216899 0.254153 -0.259435 -0.082638 -0.181398 -0.026434 -0.046422 -0.035725 -0.021878 -0.102718 -0.004396 -0.039690 0.018181 -0.063125 -0.028202</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="107">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="107">0.009 0.009 0.008 0.009 0.009 0.011 0.008 0.008 0.009 0.009 0.009 0.010 0.008 0.008 0.008 0.009 0.009 0.010 0.008 0.009 0.008 0.009 0.008 0.008 0.008 0.010 0.008 0.009 0.008 0.010 0.009 0.009 0.015 0.021 0.011 0.028 0.015 0.017 0.016 -0.003 0.014 0.003 0.015 0.005 0.016 0.010 0.015 0.013 0.016 0.027 0.016 0.016 0.015 0.003 0.013 0.014 0.016 -0.003 0.015 0.010 0.011 -0.003 0.015 0.003 0.008 0.037 0.036 -0.001 0.008 0.010 0.002 0.001 0.001 0.001 0.001 0.001 -0.000 0.001 -0.001 0.002 0.001 -0.000 0.000 0.003 0.000 0.003 0.003 0.010 0.004 0.007 0.004 0.007 0.004 0.006 0.001 0.009 0.011 0.001 0.006 0.006 0.006 0.008 0.004 0.000 -0.000 -0.003 0.010</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="107">0.110 0.083 0.104 0.071 0.113 0.089 0.108 0.085 0.109 0.079 0.116 0.096 0.102 0.074 0.102 0.081 0.119 0.098 0.104 0.074 0.102 0.063 0.105 0.082 0.106 0.075 0.107 0.072 0.105 0.072 0.116 0.085 0.011 0.005 0.009 0.009 0.012 0.025 0.012 -0.004 0.011 0.017 0.012 0.016 0.012 0.017 0.012 -0.014 0.011 -0.000 0.012 0.027 0.011 0.007 0.010 0.003 0.012 0.009 0.012 0.001 0.008 0.008 0.012 0.004 0.011 0.012 0.002 -0.016 -0.021 0.005 0.001 0.001 0.001 0.002 0.001 0.001 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.002 0.001 0.001 0.002 0.002 0.049 0.051 0.055 0.071 0.052 0.043 0.045 0.066 0.070 0.013 0.047 0.059 0.070 0.064 0.028 0.032 -0.057 -0.061 0.067</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="107">0.001 0.001 0.001 0.003 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.002 0.001 0.003 0.001 0.002 0.001 0.002 0.001 0.002 2.583 2.265 2.020 2.303 2.579 2.675 2.572 2.474 2.446 2.448 2.579 2.550 2.573 2.582 2.530 2.139 2.573 2.389 2.571 2.139 2.571 2.102 2.179 2.018 2.583 2.107 2.582 2.117 2.013 2.106 2.555 2.191 1.843 2.235 1.933 2.202 2.023 1.942 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="107">0.120 0.093 0.113 0.083 0.123 0.103 0.117 0.095 0.119 0.090 0.126 0.108 0.111 0.083 0.111 0.091 0.129 0.109 0.113 0.085 0.111 0.075 0.114 0.091 0.115 0.088 0.116 0.083 0.114 0.084 0.126 0.096 2.609 2.291 2.040 2.340 2.606 2.716 2.600 2.468 2.471 2.468 2.606 2.571 2.601 2.609 2.557 2.137 2.600 2.416 2.599 2.182 2.597 2.112 2.201 2.036 2.610 2.113 2.610 2.128 2.033 2.110 2.582 2.197 1.862 2.284 1.971 2.185 2.011 1.957 0.003 0.003 0.003 0.002 0.003 0.002 0.001 0.003 0.001 0.003 0.002 0.002 0.002 0.004 0.001 0.004 0.005 0.012 0.053 0.058 0.059 0.078 0.056 0.048 0.045 0.076 0.081 0.014 0.053 0.065 0.077 0.071 0.032 0.033 -0.058 -0.064 0.077</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.891</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.102</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">88.339</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">93.333</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.38807108</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.37266088</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-460.38036598</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9232</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.4813390E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.753118434</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.75311843410003</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.076574381</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.84414"
                        xFract="0.1666665"
                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.0000"
                        xFract="0.08333336"
                        y3="2.12943"
                        yFract="0.16666673"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-0.0000"
                        xFract="0.16666673"
                        y3="4.25886"
                        yFract="0.33333345"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-1.84414"
                        xFract="0.0833332"
                        y3="5.32357"
                        yFract="0.41666643"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="-1.84414"
                        xFract="0.16666656"
                        y3="7.4530"
                        yFract="0.58333315"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-3.68828"
                        xFract="0.08333343"
                        y3="8.51772"
                        yFract="0.66666691"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a7"
                        x3="-3.68828"
                        xFract="0.16666679"
                        y3="10.64715"
                        yFract="0.83333364"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a8"
                        x3="-5.53242"
                        xFract="0.08333326"
                        y3="11.71186"
                        yFract="0.91666661"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a9"
                        x3="5.53242"
                        xFract="0.41666653"
                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a10"
                        x3="3.68828"
                        xFract="0.33333339"
                        y3="2.12943"
                        yFract="0.16666673"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a11"
                        x3="3.68828"
                        xFract="0.41666675"
                        y3="4.25886"
                        yFract="0.33333345"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a12"
                        x3="1.84414"
                        xFract="0.33333323"
                        y3="5.32357"
                        yFract="0.41666643"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="1.84414"
                        xFract="0.41666659"
                        y3="7.4530"
                        yFract="0.58333315"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="0.0000"
                        xFract="0.33333345"
                        y3="8.51772"
                        yFract="0.66666691"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a15"
                        x3="-0.0000"
                        xFract="0.41666682"
                        y3="10.64715"
                        yFract="0.83333364"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a16"
                        x3="-1.84414"
                        xFract="0.33333329"
                        y3="11.71186"
                        yFract="0.91666661"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="9.2207"
                        xFract="0.66666655"
                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="7.37656"
                        xFract="0.58333342"
                        y3="2.12943"
                        yFract="0.16666673"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a19"
                        x3="7.37656"
                        xFract="0.66666678"
                        y3="4.25886"
                        yFract="0.33333345"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a20"
                        x3="5.53242"
                        xFract="0.58333325"
                        y3="5.32357"
                        yFract="0.41666643"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a21"
                        x3="5.53242"
                        xFract="0.66666662"
                        y3="7.4530"
                        yFract="0.58333315"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a22"
                        x3="3.68828"
                        xFract="0.58333348"
                        y3="8.51772"
                        yFract="0.66666691"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a23"
                        x3="3.68828"
                        xFract="0.66666684"
                        y3="10.64715"
                        yFract="0.83333364"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a24"
                        x3="1.84414"
                        xFract="0.58333332"
                        y3="11.71186"
                        yFract="0.91666661"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a25"
                        x3="12.90898"
                        xFract="0.91666658"
                        y3="1.06471"
                        yFract="0.08333297"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a26"
                        x3="11.06484"
                        xFract="0.83333344"
                        y3="2.12943"
                        yFract="0.16666673"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a27"
                        x3="11.06484"
                        xFract="0.91666681"
                        y3="4.25886"
                        yFract="0.33333345"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a28"
                        x3="9.2207"
                        xFract="0.83333328"
                        y3="5.32357"
                        yFract="0.41666643"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a29"
                        x3="9.2207"
                        xFract="0.91666664"
                        y3="7.4530"
                        yFract="0.58333315"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a30"
                        x3="7.37656"
                        xFract="0.83333351"
                        y3="8.51772"
                        yFract="0.66666691"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Br"
                        id="a31"
                        x3="7.37656"
                        xFract="0.91666687"
                        y3="10.64715"
                        yFract="0.83333364"
                        z3="2.0000"
                        zFract="0.0830683"/>
                  <atom elementType="Br"
                        id="a32"
                        x3="5.53242"
                        xFract="0.83333334"
                        y3="11.71186"
                        yFract="0.91666661"
                        z3="4.90494"
                        zFract="0.2037225"/>
                  <atom elementType="Co"
                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a34"
                        x3="-0.34674"
                        xFract="0.02845124"
                        y3="1.32759"
                        yFract="0.10390813"
                        z3="8.10806"
                        zFract="0.33676136"/>
                  <atom elementType="Co"
                        id="a35"
                        x3="-1.84414"
                        xFract="-0.00000016"
                        y3="3.19414"
                        yFract="0.2499997"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a36"
                        x3="11.92576"
                        xFract="0.90190609"
                        y3="2.39052"
                        yFract="0.18710178"
                        z3="7.77062"
                        zFract="0.32274608"/>
                  <atom elementType="Co"
                        id="a37"
                        x3="-3.68828"
                        xFract="0.00000006"
                        y3="6.38829"
                        yFract="0.50000018"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a38"
                        x3="-2.73697"
                        xFract="0.02747602"
                        y3="5.44267"
                        yFract="0.42598817"
                        z3="8.15155"
                        zFract="0.33856768"/>
                  <atom elementType="Co"
                        id="a39"
                        x3="-5.53242"
                        xFract="-0.0000001"
                        y3="9.58243"
                        yFract="0.74999988"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a40"
                        x3="-3.62118"
                        xFract="0.18571574"
                        y3="11.01769"
                        yFract="0.86233515"
                        z3="8.70495"
                        zFract="0.36155268"/>
                  <atom elementType="Co"
                        id="a41"
                        x3="3.68828"
                        xFract="0.25000003"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a42"
                        x3="5.34521"
                        xFract="0.39676928"
                        y3="0.88053"
                        yFract="0.06891753"
                        z3="8.75532"
                        zFract="0.36364476"/>
                  <atom elementType="Co"
                        id="a43"
                        x3="1.84414"
                        xFract="0.24999986"
                        y3="3.19414"
                        yFract="0.2499997"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a44"
                        x3="0.71938"
                        xFract="0.22455324"
                        y3="4.49204"
                        yFract="0.35158404"
                        z3="8.8451"
                        zFract="0.36737369"/>
                  <atom elementType="Co"
                        id="a45"
                        x3="-0.0000"
                        xFract="0.25000009"
                        y3="6.38829"
                        yFract="0.50000018"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a46"
                        x3="-0.19248"
                        xFract="0.29691544"
                        y3="7.92051"
                        yFract="0.61992434"
                        z3="8.51484"
                        zFract="0.35365662"/>
                  <atom elementType="Co"
                        id="a47"
                        x3="-1.84414"
                        xFract="0.24999993"
                        y3="9.58243"
                        yFract="0.74999988"
                        z3="3.45247"
                        zFract="0.1433954"/>
                  <atom elementType="Co"
                        id="a48"
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               </parameter>
               <parameter dictRef="cc:programVersion">
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               <parameter dictRef="cc:subversion">
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               <parameter dictRef="v:platform">
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               <parameter dictRef="cc:rundate">
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            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.076574381</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a55" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
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                  <bond atomRefs2="a17 a57" order="S"/>
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                  <bond atomRefs2="a50 a99" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a100" order="S"/>
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                  <bond atomRefs2="a54 a104" order="S"/>
                  <bond atomRefs2="a56 a98" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a98" order="S"/>
                  <bond atomRefs2="a60 a94" order="S"/>
                  <bond atomRefs2="a62 a103" order="S"/>
                  <bond atomRefs2="a62 a91" order="S"/>
                  <bond atomRefs2="a64 a93" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a103" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a106" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a100" order="S"/>
                  <bond atomRefs2="a66 a107" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a106" order="S"/>
                  <bond atomRefs2="a67 a97" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a96" order="S"/>
                  <bond atomRefs2="a70 a98" order="S"/>
                  <bond atomRefs2="a70 a106" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a87 a107" order="S"/>
                  <bond atomRefs2="a88 a107" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Co38O17">
                  <atomArray count="2 18 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5092.400799999998</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">694.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="5">-1 2 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">0 3.52 0 0 0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">0 0 0 0 0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Br 06Sep2000|PAW_PBE Co 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Br Co H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">79.90 58.93 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">7.00 9.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">32 38 18 17 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.784</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.819</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">87.722</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">92.325</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.33371804</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.33369851</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-460.33370827</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0010</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5225011E-04</array>
                  </module>
               </property>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.07657438131446</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a63" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a63" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a61" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a34 a90" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a36 a95" order="S"/>
                  <bond atomRefs2="a38 a101" order="S"/>
                  <bond atomRefs2="a38 a96" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a89" order="S"/>
                  <bond atomRefs2="a40 a93" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a42 a100" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a90" order="S"/>
                  <bond atomRefs2="a44 a92" order="S"/>
                  <bond atomRefs2="a46 a97" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a92" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a48 a102" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a99" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a100" order="S"/>
                  <bond atomRefs2="a52 a107" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a104" order="S"/>
                  <bond atomRefs2="a56 a98" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a98" order="S"/>
                  <bond atomRefs2="a60 a94" order="S"/>
                  <bond atomRefs2="a62 a103" order="S"/>
                  <bond atomRefs2="a62 a91" order="S"/>
                  <bond atomRefs2="a64 a93" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a106" order="S"/>
                  <bond atomRefs2="a65 a107" order="S"/>
                  <bond atomRefs2="a65 a103" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a100" order="S"/>
                  <bond atomRefs2="a66 a107" order="S"/>
                  <bond atomRefs2="a67 a97" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a106" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a96" order="S"/>
                  <bond atomRefs2="a70 a106" order="S"/>
                  <bond atomRefs2="a70 a98" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a87 a107" order="S"/>
                  <bond atomRefs2="a88 a107" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
               </bondArray>
               <formula concise="C2H18Br32Co38O17">
                  <atomArray count="2 18 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5092.400799999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
