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                  <atom elementType="H"
                        id="a80"
                        x3="3.76671169"
                        xFract="0.64569942"
                        y3="9.97551857"
                        yFract="0.78076623"
                        z3="9.16774533"
                        zFract="0.38077449"/>
                  <atom elementType="H"
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                        x3="9.92158575"
                        xFract="0.71490653"
                        y3="1.08342369"
                        yFract="0.08479766"
                        z3="6.87189854"
                        zFract="0.28541845"/>
                  <atom elementType="H"
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                        x3="4.26382605"
                        xFract="0.37507415"
                        y3="2.19916292"
                        yFract="0.1721246"
                        z3="7.20839852"
                        zFract="0.29939469"/>
                  <atom elementType="H"
                        id="a83"
                        x3="-0.92623663"
                        xFract="0.10877572"
                        y3="4.38385126"
                        yFract="0.3431163"
                        z3="6.96049504"
                        zFract="0.28909823"/>
                  <atom elementType="H"
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                        x3="-1.28599769"
                        xFract="0.4035641"
                        y3="12.5397476"
                        yFract="0.98146391"
                        z3="6.95804188"
                        zFract="0.28899634"/>
                  <atom elementType="H"
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                        xFract="0.73834938"
                        y3="6.15386205"
                        yFract="0.48165192"
                        z3="6.7078581"
                        zFract="0.27860517"/>
                  <atom elementType="H"
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                        x3="5.66592695"
                        xFract="0.79806879"
                        y3="10.57949871"
                        yFract="0.82803869"
                        z3="7.6306347"
                        zFract="0.31693191"/>
                  <atom elementType="O"
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                        x3="-3.1494002"
                        xFract="0.25941999"
                        y3="12.08391925"
                        yFract="0.94578703"
                        z3="10.249853"
                        zFract="0.42571891"/>
                  <atom elementType="O"
                        id="a88"
                        x3="0.81817025"
                        xFract="0.15804023"
                        y3="2.62131336"
                        yFract="0.20516557"
                        z3="9.37922866"
                        zFract="0.38955827"/>
                  <atom elementType="O"
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                        x3="10.58516051"
                        xFract="0.96323836"
                        y3="6.27973917"
                        yFract="0.4915041"
                        z3="9.31638206"
                        zFract="0.38694799"/>
                  <atom elementType="O"
                        id="a90"
                        x3="-0.18432915"
                        xFract="0.23052582"
                        y3="6.20992847"
                        yFract="0.48604014"
                        z3="9.77292447"
                        zFract="0.40591009"/>
                  <atom elementType="O"
                        id="a91"
                        x3="-5.38890292"
                        xFract="0.12402726"
                        y3="12.50314092"
                        yFract="0.97859877"
                        z3="8.3083674"
                        zFract="0.34508096"/>
                  <atom elementType="O"
                        id="a92"
                        x3="10.76694865"
                        xFract="0.88099319"
                        y3="3.86324964"
                        yFract="0.30236973"
                        z3="7.75093716"
                        zFract="0.32192857"/>
                  <atom elementType="O"
                        id="a93"
                        x3="12.95703249"
                        xFract="0.90390176"
                        y3="0.65529931"
                        yFract="0.05128912"
                        z3="7.82713254"
                        zFract="0.32509328"/>
                  <atom elementType="O"
                        id="a94"
                        x3="-1.99359376"
                        xFract="0.14575731"
                        y3="7.17756419"
                        yFract="0.56177528"
                        z3="7.55596289"
                        zFract="0.31383048"/>
                  <atom elementType="O"
                        id="a95"
                        x3="1.39056587"
                        xFract="0.39364823"
                        y3="7.6504218"
                        yFract="0.59878501"
                        z3="7.64357948"
                        zFract="0.31746956"/>
                  <atom elementType="O"
                        id="a96"
                        x3="3.34797842"
                        xFract="0.61814871"
                        y3="9.99677841"
                        yFract="0.7824302"
                        z3="8.28497099"
                        zFract="0.34410921"/>
                  <atom elementType="O"
                        id="a97"
                        x3="9.56161652"
                        xFract="0.67803748"
                        y3="0.7647883"
                        yFract="0.05985863"
                        z3="7.72764428"
                        zFract="0.32096112"/>
                  <atom elementType="O"
                        id="a98"
                        x3="4.45441657"
                        xFract="0.39450632"
                        y3="2.36560362"
                        yFract="0.18515162"
                        z3="8.15916391"
                        zFract="0.33888392"/>
                  <atom elementType="O"
                        id="a99"
                        x3="-1.1819002"
                        xFract="0.08522469"
                        y3="4.22487054"
                        yFract="0.33067316"
                        z3="7.89611289"
                        zFract="0.32795832"/>
                  <atom elementType="O"
                        id="a100"
                        x3="-0.94944085"
                        xFract="0.43000243"
                        y3="12.63239668"
                        yFract="0.98871539"
                        z3="7.87823458"
                        zFract="0.32721576"/>
                  <atom elementType="O"
                        id="a101"
                        x3="7.21357702"
                        xFract="0.74406148"
                        y3="6.51883323"
                        yFract="0.51021757"
                        z3="7.61490259"
                        zFract="0.31627849"/>
                  <atom elementType="O"
                        id="a102"
                        x3="6.41216867"
                        xFract="0.83448308"
                        y3="10.21746998"
                        yFract="0.79970334"
                        z3="8.15599615"
                        zFract="0.33875235"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a51" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a53" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a55" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a59" order="S"/>
                  <bond atomRefs2="a19 a61" order="S"/>
                  <bond atomRefs2="a19 a59" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a20 a61" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a63" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a63" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a61" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a34 a88" order="S"/>
                  <bond atomRefs2="a36 a92" order="S"/>
                  <bond atomRefs2="a36 a93" order="S"/>
                  <bond atomRefs2="a38 a99" order="S"/>
                  <bond atomRefs2="a38 a94" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a87" order="S"/>
                  <bond atomRefs2="a40 a91" order="S"/>
                  <bond atomRefs2="a42 a98" order="S"/>
                  <bond atomRefs2="a44 a88" order="S"/>
                  <bond atomRefs2="a44 a67" order="S"/>
                  <bond atomRefs2="a44 a90" order="S"/>
                  <bond atomRefs2="a44 a99" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a95" order="S"/>
                  <bond atomRefs2="a46 a90" order="S"/>
                  <bond atomRefs2="a46 a94" order="S"/>
                  <bond atomRefs2="a48 a100" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a50 a97" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a52 a98" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a54 a101" order="S"/>
                  <bond atomRefs2="a54 a102" order="S"/>
                  <bond atomRefs2="a56 a96" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a96" order="S"/>
                  <bond atomRefs2="a60 a92" order="S"/>
                  <bond atomRefs2="a62 a101" order="S"/>
                  <bond atomRefs2="a62 a89" order="S"/>
                  <bond atomRefs2="a64 a102" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a101" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a98" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a95" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a94" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a86 a102" order="S"/>
               </bondArray>
               <formula concise="H16Br32Co38O16">
                  <atomArray count="16 32 38 16" elementType="H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5052.379999999998</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">678.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="4">-1 2 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="4">0 3.52 0 0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="4">0 0 0 0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Br 06Sep2000|PAW_PBE Co 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Br Co H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">79.90 58.93 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">7.00 9.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">32 38 16 16</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.040</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">1 1 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="v:magnetization">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">89.021</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">93.999</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">-428.55746596</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-428.55746595</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-428.55746596</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8805</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6716434E-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="a48 a100" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a97" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a98" order="S"/>
                  <bond atomRefs2="a54 a102" order="S"/>
                  <bond atomRefs2="a54 a101" order="S"/>
                  <bond atomRefs2="a56 a96" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a96" order="S"/>
                  <bond atomRefs2="a60 a92" order="S"/>
                  <bond atomRefs2="a62 a101" order="S"/>
                  <bond atomRefs2="a62 a89" order="S"/>
                  <bond atomRefs2="a64 a91" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a101" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a98" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a95" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a94" order="S"/>
                  <bond atomRefs2="a70 a96" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a86 a102" order="S"/>
               </bondArray>
               <formula concise="H16Br32Co38O16">
                  <atomArray count="16 32 38 16" elementType="H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5052.379999999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
