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                  <bond atomRefs2="a44 a89" order="S"/>
                  <bond atomRefs2="a44 a91" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
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                  <bond atomRefs2="a48 a56" order="S"/>
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                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a98" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a99" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a102" order="S"/>
                  <bond atomRefs2="a56 a97" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a97" order="S"/>
                  <bond atomRefs2="a60 a93" order="S"/>
                  <bond atomRefs2="a62 a102" order="S"/>
                  <bond atomRefs2="a62 a90" order="S"/>
                  <bond atomRefs2="a64 a92" order="S"/>
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                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a99" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
                  <bond atomRefs2="a67 a96" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a95" order="S"/>
                  <bond atomRefs2="a70 a97" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
                  <bond atomRefs2="a87 a105" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
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               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</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">689.0000</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 17 17 1</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                  <module cmlx:templateRef="magnetization">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">88.311</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.95608672</array>
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                            size="1"
                            units="nonsi:electronvolt">-447.95608672</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-447.95608672</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9394</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2043641E-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="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 a89" order="S"/>
                  <bond atomRefs2="a36 a93" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a38 a100" order="S"/>
                  <bond atomRefs2="a38 a95" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a88" order="S"/>
                  <bond atomRefs2="a40 a92" order="S"/>
                  <bond atomRefs2="a42 a99" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a89" order="S"/>
                  <bond atomRefs2="a44 a91" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a46 a91" order="S"/>
                  <bond atomRefs2="a46 a95" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a101" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a98" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a99" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a102" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a97" order="S"/>
                  <bond atomRefs2="a58 a97" order="S"/>
                  <bond atomRefs2="a60 a93" order="S"/>
                  <bond atomRefs2="a62 a102" order="S"/>
                  <bond atomRefs2="a62 a90" order="S"/>
                  <bond atomRefs2="a64 a92" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a102" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a105" order="S"/>
                  <bond atomRefs2="a66 a99" order="S"/>
                  <bond atomRefs2="a66 a87" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
                  <bond atomRefs2="a67 a96" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a95" order="S"/>
                  <bond atomRefs2="a70 a97" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
                  <bond atomRefs2="a87 a105" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</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">2025-05-20T12:11:16.000</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"/>
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                        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"/>
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                        id="a30"
                        x3="7.37655914"
                        xFract="0.83333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
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                        id="a31"
                        x3="7.37655929"
                        xFract="0.91666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
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                        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"/>
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                        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"/>
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                        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"/>
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                        id="a44"
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                        y3="4.49204407"
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                        zFract="0.36737356"/>
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                        id="a45"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        id="a46"
                        x3="-0.19248401"
                        xFract="0.29691509"
                        y3="7.92050812"
                        yFract="0.61992419"
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                        zFract="0.35365654"/>
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                        id="a63"
                        x3="5.53241941"
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                        id="a64"
                        x3="-6.48884837"
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                  <bond atomRefs2="a54 a102" order="S"/>
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                  <bond atomRefs2="a67 a105" order="S"/>
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               <formula concise="CH17Br32Co38O17">
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                  <scalar units="unit:dalton">5080.390099999998</scalar>
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            <parameterList>
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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">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
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               <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">
                  <scalar dataType="xsd:double">689.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</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">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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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>
                  <array dictRef="cc:atomType" size="5">Br Co H O C</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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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.036</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">88.291</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">93.145</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.90589363</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.90589362</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-447.90589363</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9809</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9933087E-05</array>
                  </module>
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               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.753118434484097</scalar>
                  <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="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a34 a89" order="S"/>
                  <bond atomRefs2="a36 a93" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a38 a100" order="S"/>
                  <bond atomRefs2="a38 a95" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a88" order="S"/>
                  <bond atomRefs2="a40 a92" order="S"/>
                  <bond atomRefs2="a42 a99" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a89" order="S"/>
                  <bond atomRefs2="a44 a91" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a46 a91" order="S"/>
                  <bond atomRefs2="a46 a95" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a101" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a98" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a99" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a102" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a97" order="S"/>
                  <bond atomRefs2="a58 a97" order="S"/>
                  <bond atomRefs2="a60 a93" order="S"/>
                  <bond atomRefs2="a62 a102" order="S"/>
                  <bond atomRefs2="a62 a90" order="S"/>
                  <bond atomRefs2="a64 a92" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a102" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a105" order="S"/>
                  <bond atomRefs2="a66 a99" order="S"/>
                  <bond atomRefs2="a66 a87" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
                  <bond atomRefs2="a67 a96" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a95" order="S"/>
                  <bond atomRefs2="a70 a97" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
                  <bond atomRefs2="a87 a105" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</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">2025-05-20T12:11:16.000</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"/>
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                        id="a28"
                        x3="9.22069895"
                        xFract="0.83333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
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                        id="a29"
                        x3="9.2206991"
                        xFract="0.91666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
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                        id="a30"
                        x3="7.37655914"
                        xFract="0.83333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
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                        id="a31"
                        x3="7.37655929"
                        xFract="0.91666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
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                        id="a32"
                        x3="5.53241934"
                        xFract="0.83333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
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                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        id="a34"
                        x3="-0.34674217"
                        xFract="0.02845126"
                        y3="1.3275944"
                        yFract="0.10390847"
                        z3="8.10806065"
                        zFract="0.33676139"/>
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                        id="a35"
                        x3="-1.8441398"
                        xFract="0.0000"
                        y3="3.19414384"
                        yFract="0.2500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        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"/>
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                        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"
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                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.14339538"/>
                  <atom elementType="Co"
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                        xFract="0.39676934"
                        y3="0.88053308"
                        yFract="0.06891777"
                        z3="8.75531843"
                        zFract="0.36364469"/>
                  <atom elementType="Co"
                        id="a43"
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                        xFract="0.2500"
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                        id="a45"
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                        xFract="0.2500"
                        y3="6.38828767"
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                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        id="a46"
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                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
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                  <bond atomRefs2="a68 a69" order="S"/>
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                  <bond atomRefs2="a86 a103" order="S"/>
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               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
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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">
                  <scalar dataType="xsd:double">689.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</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">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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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>
                  <array dictRef="cc:atomType" size="5">Br Co H O C</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>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">32 38 17 17 1</array>
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         <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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               <property dictRef="v:magnetization">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">88.285</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">93.137</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.84784670</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.84784669</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-447.84784669</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9548</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5825283E-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="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a34 a89" order="S"/>
                  <bond atomRefs2="a36 a93" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a38 a100" order="S"/>
                  <bond atomRefs2="a38 a95" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a88" order="S"/>
                  <bond atomRefs2="a40 a92" order="S"/>
                  <bond atomRefs2="a42 a99" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a89" order="S"/>
                  <bond atomRefs2="a44 a91" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a46 a91" order="S"/>
                  <bond atomRefs2="a46 a95" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a101" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a98" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a99" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a102" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a97" order="S"/>
                  <bond atomRefs2="a58 a97" order="S"/>
                  <bond atomRefs2="a60 a93" order="S"/>
                  <bond atomRefs2="a62 a102" order="S"/>
                  <bond atomRefs2="a62 a90" order="S"/>
                  <bond atomRefs2="a64 a92" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a102" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a105" order="S"/>
                  <bond atomRefs2="a66 a99" order="S"/>
                  <bond atomRefs2="a66 a87" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
                  <bond atomRefs2="a67 a96" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a95" order="S"/>
                  <bond atomRefs2="a70 a97" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
                  <bond atomRefs2="a87 a105" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</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">2025-05-20T12:11:16.000</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"/>
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                        id="a29"
                        x3="9.2206991"
                        xFract="0.91666667"
                        y3="7.45300224"
                        yFract="0.58333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
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                        id="a30"
                        x3="7.37655914"
                        xFract="0.83333333"
                        y3="8.51771694"
                        yFract="0.66666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
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                        id="a31"
                        x3="7.37655929"
                        xFract="0.91666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
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                        id="a32"
                        x3="5.53241934"
                        xFract="0.83333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
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                        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"/>
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                        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"/>
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                        id="a40"
                        x3="-3.62118309"
                        xFract="0.18571538"
                        y3="11.01768619"
                        yFract="0.86233485"
                        z3="8.70494903"
                        zFract="0.36155264"/>
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                        id="a41"
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                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a42"
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                        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"/>
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                        zFract="0.36737356"/>
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                        id="a45"
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                        xFract="0.2500"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        id="a46"
                        x3="-0.19248401"
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                        y3="7.92050812"
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                        zFract="0.35365654"/>
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                        id="a63"
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                  <bond atomRefs2="a54 a102" order="S"/>
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                  <bond atomRefs2="a58 a97" order="S"/>
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                  <bond atomRefs2="a66 a87" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
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                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
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                  <bond atomRefs2="a86 a103" order="S"/>
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               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">689.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</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">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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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>
                  <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 17 17 1</array>
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         <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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                  </module>
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               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.79730057</array>
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                            size="1"
                            units="nonsi:electronvolt">-447.79729238</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-447.79729648</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9303</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1334349E-05</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="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 a89" order="S"/>
                  <bond atomRefs2="a36 a93" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a38 a100" order="S"/>
                  <bond atomRefs2="a38 a95" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a88" order="S"/>
                  <bond atomRefs2="a40 a92" order="S"/>
                  <bond atomRefs2="a42 a99" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a89" order="S"/>
                  <bond atomRefs2="a44 a91" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a46 a91" order="S"/>
                  <bond atomRefs2="a46 a95" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a101" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a98" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a99" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a102" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a97" order="S"/>
                  <bond atomRefs2="a58 a97" order="S"/>
                  <bond atomRefs2="a60 a93" order="S"/>
                  <bond atomRefs2="a62 a102" order="S"/>
                  <bond atomRefs2="a62 a90" order="S"/>
                  <bond atomRefs2="a64 a92" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a102" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a105" order="S"/>
                  <bond atomRefs2="a66 a99" order="S"/>
                  <bond atomRefs2="a66 a87" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
                  <bond atomRefs2="a67 a96" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a95" order="S"/>
                  <bond atomRefs2="a70 a97" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</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">2025-05-20T12:11:16.000</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"/>
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                        id="a31"
                        x3="7.37655929"
                        xFract="0.91666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
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                        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"/>
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                        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"
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                        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"/>
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                        id="a44"
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                        y3="4.49204407"
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                        zFract="0.36737356"/>
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                        id="a45"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        id="a46"
                        x3="-0.19248401"
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                        y3="7.92050812"
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                        zFract="0.35365654"/>
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                        id="a63"
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                  <bond atomRefs2="a58 a97" order="S"/>
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                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
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               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</scalar>
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            <parameterList>
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                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
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               <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">
                  <scalar dataType="xsd:double">689.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</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">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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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>
                  <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>
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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>
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                  <module cmlx:templateRef="magnetization">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">88.364</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">93.191</scalar>
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                  </module>
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               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.93761782</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.93761782</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-447.93761782</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9590</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1184717E-03</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="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a34 a89" order="S"/>
                  <bond atomRefs2="a36 a93" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a38 a100" order="S"/>
                  <bond atomRefs2="a38 a95" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a88" order="S"/>
                  <bond atomRefs2="a40 a92" order="S"/>
                  <bond atomRefs2="a42 a99" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a89" order="S"/>
                  <bond atomRefs2="a44 a91" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a46 a91" order="S"/>
                  <bond atomRefs2="a46 a95" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a101" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a98" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a99" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a102" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a97" order="S"/>
                  <bond atomRefs2="a58 a97" order="S"/>
                  <bond atomRefs2="a60 a93" order="S"/>
                  <bond atomRefs2="a62 a102" order="S"/>
                  <bond atomRefs2="a62 a90" order="S"/>
                  <bond atomRefs2="a64 a92" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a102" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a105" order="S"/>
                  <bond atomRefs2="a66 a99" order="S"/>
                  <bond atomRefs2="a66 a87" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
                  <bond atomRefs2="a67 a96" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a95" order="S"/>
                  <bond atomRefs2="a70 a97" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</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">2025-05-20T12:11:16.000</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"/>
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                        id="a28"
                        x3="9.22069895"
                        xFract="0.83333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
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                        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"/>
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                        id="a31"
                        x3="7.37655929"
                        xFract="0.91666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
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                        id="a32"
                        x3="5.53241934"
                        xFract="0.83333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
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                        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"/>
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                        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"/>
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                        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"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
                  <atom elementType="Co"
                        id="a42"
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                        xFract="0.39676934"
                        y3="0.88053308"
                        yFract="0.06891777"
                        z3="8.75531843"
                        zFract="0.36364469"/>
                  <atom elementType="Co"
                        id="a43"
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                        xFract="0.2500"
                        y3="3.19414384"
                        yFract="0.2500"
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                        id="a44"
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                        zFract="0.36737356"/>
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                        id="a45"
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                        xFract="0.2500"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        id="a46"
                        x3="-0.19248401"
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                        zFract="0.35365654"/>
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                        id="a63"
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                  <bond atomRefs2="a56 a58" order="S"/>
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                  <bond atomRefs2="a58 a97" order="S"/>
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                  <bond atomRefs2="a66 a87" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
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                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
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               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">689.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</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">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE 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 17 17 1</array>
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         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <module cmlx:templateRef="magnetization">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.790</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.029</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">88.326</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">93.145</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-448.08019902</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-448.08019902</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-448.08019902</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9761</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2989028E-03</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="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 a89" order="S"/>
                  <bond atomRefs2="a36 a93" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a38 a100" order="S"/>
                  <bond atomRefs2="a38 a95" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a88" order="S"/>
                  <bond atomRefs2="a40 a92" order="S"/>
                  <bond atomRefs2="a42 a99" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a89" order="S"/>
                  <bond atomRefs2="a44 a91" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a46 a91" order="S"/>
                  <bond atomRefs2="a46 a95" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a101" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a98" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a99" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a102" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a97" order="S"/>
                  <bond atomRefs2="a58 a97" order="S"/>
                  <bond atomRefs2="a60 a93" order="S"/>
                  <bond atomRefs2="a62 a102" order="S"/>
                  <bond atomRefs2="a62 a90" order="S"/>
                  <bond atomRefs2="a64 a92" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a102" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a105" order="S"/>
                  <bond atomRefs2="a66 a99" order="S"/>
                  <bond atomRefs2="a66 a87" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
                  <bond atomRefs2="a67 a96" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a95" order="S"/>
                  <bond atomRefs2="a70 a97" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</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">2025-05-20T12:11:16.000</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"/>
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                        id="a31"
                        x3="7.37655929"
                        xFract="0.91666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
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                        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"/>
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                        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"
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                        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"/>
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                        id="a44"
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                        y3="4.49204407"
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                        zFract="0.36737356"/>
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                        id="a45"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.38828767"
                        yFract="0.5000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        id="a46"
                        x3="-0.19248401"
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                        y3="7.92050812"
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                        zFract="0.35365654"/>
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                        id="a63"
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               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</scalar>
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            <parameterList>
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                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
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               <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">
                  <scalar dataType="xsd:double">689.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</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">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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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>
                  <array dictRef="cc:atomType" size="5">Br Co H O C</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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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">88.509</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">93.265</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-448.23304138</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-448.23304136</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-448.23304137</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9779</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.9647266E-04</array>
                  </module>
               </property>
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.753118434484097</scalar>
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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="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a34 a89" order="S"/>
                  <bond atomRefs2="a36 a93" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a38 a100" order="S"/>
                  <bond atomRefs2="a38 a95" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a88" order="S"/>
                  <bond atomRefs2="a40 a92" order="S"/>
                  <bond atomRefs2="a42 a99" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a89" order="S"/>
                  <bond atomRefs2="a44 a91" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a46 a91" order="S"/>
                  <bond atomRefs2="a46 a95" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a101" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a98" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a99" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a102" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a97" order="S"/>
                  <bond atomRefs2="a58 a97" order="S"/>
                  <bond atomRefs2="a60 a93" order="S"/>
                  <bond atomRefs2="a62 a102" order="S"/>
                  <bond atomRefs2="a62 a90" order="S"/>
                  <bond atomRefs2="a64 a92" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a102" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a105" order="S"/>
                  <bond atomRefs2="a66 a99" order="S"/>
                  <bond atomRefs2="a66 a87" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
                  <bond atomRefs2="a67 a96" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a95" order="S"/>
                  <bond atomRefs2="a70 a97" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-20T09:16:32.000</scalar>
               </parameter>
            </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"/>
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                        id="a28"
                        x3="9.22069895"
                        xFract="0.83333333"
                        y3="5.3235731"
                        yFract="0.41666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
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                        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"/>
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                        id="a31"
                        x3="7.37655929"
                        xFract="0.91666667"
                        y3="10.64714608"
                        yFract="0.83333333"
                        z3="2.0000001"
                        zFract="0.0830683"/>
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                        id="a32"
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                        xFract="0.83333333"
                        y3="11.71186078"
                        yFract="0.91666667"
                        z3="4.90493896"
                        zFract="0.20372246"/>
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                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        id="a34"
                        x3="-0.34674217"
                        xFract="0.02845126"
                        y3="1.3275944"
                        yFract="0.10390847"
                        z3="8.10806065"
                        zFract="0.33676139"/>
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                        id="a35"
                        x3="-1.8441398"
                        xFract="0.0000"
                        y3="3.19414384"
                        yFract="0.2500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        id="a36"
                        x3="11.92576317"
                        xFract="0.90190633"
                        y3="2.39052063"
                        yFract="0.18710183"
                        z3="7.77062385"
                        zFract="0.32274624"/>
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                        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"
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                        y3="9.58243151"
                        yFract="0.7500"
                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        id="a40"
                        x3="-3.62118309"
                        xFract="0.18571538"
                        y3="11.01768619"
                        yFract="0.86233485"
                        z3="8.70494903"
                        zFract="0.36155264"/>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        xFract="0.39676934"
                        y3="0.88053308"
                        yFract="0.06891777"
                        z3="8.75531843"
                        zFract="0.36364469"/>
                  <atom elementType="Co"
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                        yFract="0.2500"
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                        z3="3.45246953"
                        zFract="0.14339538"/>
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                        id="a46"
                        x3="-0.19248401"
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                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a98" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a99" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a102" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a97" order="S"/>
                  <bond atomRefs2="a58 a97" order="S"/>
                  <bond atomRefs2="a60 a93" order="S"/>
                  <bond atomRefs2="a62 a102" order="S"/>
                  <bond atomRefs2="a62 a90" order="S"/>
                  <bond atomRefs2="a64 a92" order="S"/>
                  <bond atomRefs2="a65 a87" order="S"/>
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                  <bond atomRefs2="a65 a66" order="S"/>
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                  <bond atomRefs2="a66 a105" order="S"/>
                  <bond atomRefs2="a66 a99" order="S"/>
                  <bond atomRefs2="a66 a87" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
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                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
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                  <bond atomRefs2="a70 a97" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
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                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
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                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
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               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</scalar>
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            <parameterList>
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                  <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">689.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ldaul">
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               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">0 3.52 0 0 0</array>
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               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">0 0 0 0 0</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <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 17 17 1</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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               </module>
            </module>
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         <module dictRef="cc:finalization" id="finalization">
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                  </module>
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                            size="1"
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                            units="nonsi:electronvolt">-448.34193288</array>
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                            size="1"
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                            size="1"
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                            size="1"
                            units="nonsi:electronvolt">0.4139671E-04</array>
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                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a34 a89" order="S"/>
                  <bond atomRefs2="a36 a93" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a38 a100" order="S"/>
                  <bond atomRefs2="a38 a95" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a88" order="S"/>
                  <bond atomRefs2="a40 a92" order="S"/>
                  <bond atomRefs2="a42 a99" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a89" order="S"/>
                  <bond atomRefs2="a44 a91" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a46 a91" order="S"/>
                  <bond atomRefs2="a46 a95" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a101" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a98" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a99" order="S"/>
                  <bond atomRefs2="a52 a87" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a102" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a97" order="S"/>
                  <bond atomRefs2="a58 a97" order="S"/>
                  <bond atomRefs2="a60 a93" order="S"/>
                  <bond atomRefs2="a62 a102" order="S"/>
                  <bond atomRefs2="a62 a90" order="S"/>
                  <bond atomRefs2="a64 a92" order="S"/>
                  <bond atomRefs2="a65 a87" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a102" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a105" order="S"/>
                  <bond atomRefs2="a66 a99" order="S"/>
                  <bond atomRefs2="a66 a87" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
                  <bond atomRefs2="a67 a96" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a95" order="S"/>
                  <bond atomRefs2="a70 a97" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
               </bondArray>
               <formula concise="CH17Br32Co38O17">
                  <atomArray count="1 17 32 38 17" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5080.390099999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
