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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
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               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               </parameter>
            </parameterList>
            <parameterList/>
         </module>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a85 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
                  <bond atomRefs2="a91 a112" order="S"/>
                  <bond atomRefs2="a92 a112" order="S"/>
                  <bond atomRefs2="a93 a111" order="S"/>
                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
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               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</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">889.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            </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 Fe_pv 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Fe Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">55.85 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">14.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 24 19 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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                     <array dataType="xsd:double" dictRef="v:coeffs" size="113">0.026 0.025 0.011 0.015 0.026 0.024 0.001 0.018 0.026 0.024 0.017 0.012 0.027 0.024 0.009 0.018 0.025 0.024 0.015 0.008 0.025 0.025 -0.002 0.023 0.026 0.023 0.009 0.025 0.027 0.024 0.001 0.014 0.052 0.026 0.015 0.010 0.021 0.007 0.008 0.008 0.007 0.007 0.008 0.008 0.008 0.008 0.008 0.008 0.009 0.008 0.009 0.008 0.009 0.008 0.009 0.008 0.008 0.008 0.010 0.008 0.007 0.007 0.008 0.008 0.007 0.008 0.008 0.008 0.007 0.004 0.004 0.005 0.003 0.006 0.004 0.006 0.005 0.003 0.003 0.004 0.003 0.003 0.004 0.000 -0.001 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.001 0.000 0.006 0.006 0.009 0.011 0.006 0.003 0.007 0.009 0.002 0.006 0.006 0.006 0.006 0.004 -0.002 0.000 0.000 0.000 -0.004 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="113">0.021 0.021 0.004 -0.005 0.021 0.020 -0.002 0.003 0.022 0.021 0.003 0.008 0.022 0.020 0.009 0.006 0.021 0.021 -0.002 0.005 0.021 0.021 -0.006 -0.021 0.022 0.020 0.012 -0.006 0.022 0.020 -0.002 -0.003 0.011 0.043 -0.016 -0.006 -0.017 0.074 0.062 0.077 0.067 0.074 0.063 0.076 0.056 0.079 0.066 0.077 0.069 0.079 0.066 0.074 0.068 0.074 0.064 0.074 0.056 0.075 0.067 0.076 0.060 0.072 0.060 0.079 0.063 0.079 0.064 0.078 0.070 0.001 0.001 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.001 0.002 0.001 0.001 0.001 -0.000 -0.002 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.004 0.000 0.063 0.043 0.046 0.079 0.071 0.055 0.041 0.031 0.036 0.036 0.058 0.019 0.046 0.054 -0.006 0.005 0.000 0.000 -0.013 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="113">3.545 3.489 3.524 3.285 3.537 3.473 3.403 3.346 3.589 3.494 3.328 3.539 3.587 3.467 3.453 3.449 3.528 3.476 3.470 3.311 3.539 3.488 3.155 3.099 3.586 3.432 3.460 3.373 3.590 3.456 3.410 3.484 3.495 3.637 3.384 3.135 3.280 0.001 0.003 0.002 0.002 0.001 0.002 0.002 0.002 0.001 0.002 0.002 0.002 0.001 0.003 0.002 0.002 0.001 0.002 0.002 0.002 0.001 0.003 0.002 0.002 0.001 0.003 0.002 0.002 0.001 0.003 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="113">3.592 3.534 3.539 3.294 3.584 3.518 3.402 3.367 3.637 3.538 3.348 3.559 3.636 3.511 3.470 3.473 3.574 3.521 3.482 3.324 3.586 3.533 3.147 3.101 3.634 3.474 3.482 3.392 3.638 3.500 3.408 3.495 3.558 3.705 3.383 3.139 3.284 0.083 0.073 0.086 0.076 0.083 0.073 0.086 0.066 0.088 0.076 0.087 0.080 0.088 0.079 0.083 0.078 0.083 0.076 0.084 0.065 0.084 0.081 0.086 0.069 0.081 0.071 0.090 0.072 0.088 0.074 0.088 0.079 0.005 0.005 0.007 0.005 0.007 0.006 0.007 0.006 0.005 0.004 0.005 0.004 0.005 0.006 -0.000 -0.002 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.005 0.000 0.069 0.049 0.055 0.090 0.077 0.058 0.048 0.040 0.039 0.042 0.064 0.025 0.052 0.058 -0.007 0.005 0.000 0.000 -0.016 -0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.108</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.275</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.355</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">131.738</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-519.85054387</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-519.85041416</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-519.85047902</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1158</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6453213E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968144861264</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.808996720316804</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794319686</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568453"
                        xFract="0.07137632"
                        y3="12.66437863"
                        yFract="0.85518141"
                        z3="6.52951951"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244341"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836844"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769423"
                        xFract="0.402035"
                        y3="5.23171406"
                        yFract="0.35327944"
                        z3="6.71987678"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766542"
                        xFract="0.6101555"
                        y3="5.0216971"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063714"
                        yFract="0.23841164"
                        z3="6.06294933"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832398"
                        xFract="0.86509872"
                        y3="0.98858268"
                        yFract="0.06675555"
                        z3="6.66660837"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283135"
                        xFract="0.90754231"
                        y3="6.25286964"
                        yFract="0.42223452"
                        z3="6.70060977"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471714"
                        xFract="0.99810967"
                        y3="3.36313268"
                        yFract="0.22710064"
                        z3="6.6810679"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681261"
                        xFract="0.33648946"
                        y3="8.01745376"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258934"
                        xFract="0.52401637"
                        y3="7.59305267"
                        yFract="0.51273242"
                        z3="6.94180942"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936494"
                        xFract="0.28368337"
                        y3="11.36564425"
                        yFract="0.76748239"
                        z3="5.84071393"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966371"
                        xFract="0.40764492"
                        y3="10.00520852"
                        yFract="0.6756169"
                        z3="7.64599738"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663167"
                        yFract="0.61088755"
                        z3="6.99794837"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358884"
                        xFract="0.12499749"
                        y3="7.16293205"
                        yFract="0.48368787"
                        z3="7.07014136"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581003"
                        xFract="0.67081077"
                        y3="13.4770356"
                        yFract="0.9100573"
                        z3="6.92816436"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719893"
                        xFract="0.18763777"
                        y3="9.75977276"
                        yFract="0.65904348"
                        z3="7.36445239"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812918"
                        xFract="0.63747365"
                        y3="2.14220529"
                        yFract="0.14465567"
                        z3="6.26231384"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091926"
                        xFract="0.25730201"
                        y3="1.83938009"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399101"
                        xFract="0.62857674"
                        y3="10.80759842"
                        yFract="0.7297995"
                        z3="6.81397064"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273039"
                        xFract="0.81789356"
                        y3="11.75278196"
                        yFract="0.79362446"
                        z3="6.31514425"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.02385981"
                        xFract="0.46955139"
                        y3="12.40281047"
                        yFract="0.83751862"
                        z3="6.95991419"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
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                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192523"
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                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
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                  <atom elementType="Br"
                        id="a59"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635504"
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                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554582"
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                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a64"
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                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
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                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a85 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
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                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
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               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-17T01:00:43.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
                        yFract="0.85518141"
                        z3="6.52951947"
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               <bondArray>
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                  <bond atomRefs2="a1 a44" order="S"/>
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                  <bond atomRefs2="a1 a40" order="S"/>
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                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
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                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
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                  <bond atomRefs2="a35 a36" order="S"/>
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                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a85 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
                  <bond atomRefs2="a91 a112" order="S"/>
                  <bond atomRefs2="a92 a112" order="S"/>
                  <bond atomRefs2="a93 a111" order="S"/>
                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
               </bondArray>
               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">889.0000</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 Fe_pv 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Fe Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">55.85 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">14.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 24 19 1</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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                     <array dataType="xsd:double" dictRef="v:coeffs" size="113">0.023 0.026 0.011 0.014 0.023 0.026 0.001 0.018 0.026 0.026 0.017 0.012 0.025 0.025 0.009 0.018 0.023 0.026 0.015 0.008 0.023 0.026 -0.002 0.024 0.024 0.025 0.010 0.025 0.026 0.026 0.001 0.014 0.053 0.025 0.015 0.010 0.021 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.009 0.008 0.009 0.008 0.008 0.008 0.009 0.008 0.008 0.008 0.010 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.007 0.004 0.004 0.005 0.004 0.006 0.004 0.006 0.005 0.004 0.003 0.004 0.003 0.003 0.004 0.000 -0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.001 0.000 0.006 0.006 0.009 0.011 0.006 0.004 0.007 0.009 0.002 0.006 0.006 0.006 0.006 0.004 -0.002 0.000 0.000 -0.000 -0.003 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="113">0.020 0.022 0.004 -0.005 0.020 0.022 -0.002 0.004 0.022 0.022 0.003 0.008 0.021 0.021 0.009 0.006 0.020 0.021 -0.002 0.006 0.020 0.022 -0.006 -0.021 0.021 0.021 0.013 -0.006 0.021 0.021 -0.003 -0.003 0.011 0.043 -0.016 -0.006 -0.016 0.077 0.062 0.077 0.063 0.076 0.064 0.077 0.058 0.081 0.068 0.079 0.070 0.075 0.067 0.076 0.065 0.072 0.065 0.076 0.054 0.077 0.068 0.077 0.061 0.078 0.060 0.077 0.067 0.073 0.066 0.076 0.069 0.002 0.001 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.001 0.002 0.001 0.001 0.001 -0.000 -0.001 0.000 0.000 0.000 -0.000 0.000 -0.001 -0.004 0.000 0.064 0.043 0.048 0.079 0.071 0.055 0.041 0.032 0.036 0.036 0.058 0.020 0.047 0.053 -0.005 0.005 0.000 0.000 -0.013 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="113">3.455 3.570 3.520 3.284 3.425 3.560 3.404 3.347 3.550 3.568 3.328 3.538 3.515 3.542 3.453 3.451 3.430 3.534 3.472 3.313 3.433 3.565 3.159 3.105 3.507 3.536 3.461 3.374 3.551 3.545 3.402 3.483 3.495 3.637 3.385 3.131 3.294 0.002 0.002 0.001 0.002 0.002 0.001 0.001 0.003 0.002 0.002 0.002 0.003 0.002 0.002 0.002 0.002 0.002 0.001 0.001 0.003 0.002 0.002 0.001 0.003 0.002 0.002 0.001 0.002 0.001 0.002 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="113">3.498 3.618 3.535 3.293 3.468 3.607 3.403 3.369 3.598 3.616 3.348 3.558 3.561 3.588 3.471 3.474 3.472 3.581 3.485 3.326 3.477 3.613 3.151 3.107 3.553 3.583 3.483 3.393 3.598 3.592 3.400 3.494 3.559 3.705 3.383 3.136 3.299 0.087 0.072 0.086 0.073 0.086 0.073 0.086 0.069 0.091 0.078 0.089 0.081 0.084 0.078 0.085 0.075 0.081 0.075 0.084 0.065 0.087 0.080 0.085 0.071 0.087 0.070 0.086 0.077 0.082 0.076 0.086 0.078 0.005 0.005 0.007 0.005 0.007 0.006 0.007 0.006 0.005 0.004 0.005 0.004 0.004 0.006 -0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.004 0.000 0.069 0.049 0.056 0.090 0.077 0.058 0.048 0.040 0.038 0.042 0.064 0.025 0.053 0.057 -0.006 0.006 0.000 0.000 -0.017 -0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.111</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.287</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.382</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">131.779</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-519.72662265</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-519.72662265</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-519.72662265</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0660</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3243732E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968144861264</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.808996720316804</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794319686</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568453"
                        xFract="0.07137632"
                        y3="12.66437863"
                        yFract="0.85518141"
                        z3="6.52951951"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244341"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836844"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769423"
                        xFract="0.402035"
                        y3="5.23171406"
                        yFract="0.35327944"
                        z3="6.71987678"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766542"
                        xFract="0.6101555"
                        y3="5.0216971"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063714"
                        yFract="0.23841164"
                        z3="6.06294933"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832398"
                        xFract="0.86509872"
                        y3="0.98858267"
                        yFract="0.06675555"
                        z3="6.66660836"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283135"
                        xFract="0.90754231"
                        y3="6.25286964"
                        yFract="0.42223452"
                        z3="6.70060977"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471714"
                        xFract="0.99810967"
                        y3="3.36313268"
                        yFract="0.22710064"
                        z3="6.6810679"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681261"
                        xFract="0.33648946"
                        y3="8.01745376"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258934"
                        xFract="0.52401637"
                        y3="7.59305267"
                        yFract="0.51273242"
                        z3="6.94180942"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936494"
                        xFract="0.28368337"
                        y3="11.36564425"
                        yFract="0.76748239"
                        z3="5.84071393"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966371"
                        xFract="0.40764492"
                        y3="10.00520852"
                        yFract="0.6756169"
                        z3="7.64599738"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663167"
                        yFract="0.61088755"
                        z3="6.99794837"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358884"
                        xFract="0.12499749"
                        y3="7.16293205"
                        yFract="0.48368787"
                        z3="7.07014136"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581003"
                        xFract="0.67081077"
                        y3="13.4770356"
                        yFract="0.9100573"
                        z3="6.92816436"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719893"
                        xFract="0.18763777"
                        y3="9.75977276"
                        yFract="0.65904348"
                        z3="7.36445239"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812918"
                        xFract="0.63747365"
                        y3="2.14220529"
                        yFract="0.14465567"
                        z3="6.26231384"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091926"
                        xFract="0.25730201"
                        y3="1.83938009"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399101"
                        xFract="0.62857674"
                        y3="10.80759842"
                        yFract="0.7297995"
                        z3="6.81397064"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273039"
                        xFract="0.81789356"
                        y3="11.75278196"
                        yFract="0.79362446"
                        z3="6.31514425"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.0238598"
                        xFract="0.46955139"
                        y3="12.40281047"
                        yFract="0.83751862"
                        z3="6.95991419"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
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                        x3="8.54916727"
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                  <bond atomRefs2="a74 a98" order="S"/>
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                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a85 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
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                  <bond atomRefs2="a90 a111" order="S"/>
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                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
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               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-17T01:00:43.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
                        yFract="0.85518141"
                        z3="6.52951947"
                        zFract="0.26885883"/>
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                  <atom elementType="O"
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                        zFract="0.26641144"/>
                  <atom elementType="O"
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                        zFract="0.25544807"/>
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                        z3="6.21066207"
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                        yFract="0.97472809"
                        z3="10.68961134"
                        zFract="0.44015435"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
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                  <bond atomRefs2="a7 a106" order="S"/>
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                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
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                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a11 a104" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
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                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
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                  <bond atomRefs2="a27 a99" order="S"/>
                  <bond atomRefs2="a27 a105" order="S"/>
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                  <bond atomRefs2="a29 a66" order="S"/>
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                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
                  <bond atomRefs2="a91 a112" order="S"/>
                  <bond atomRefs2="a92 a112" order="S"/>
                  <bond atomRefs2="a93 a111" order="S"/>
                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
               </bondArray>
               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">889.0000</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 Fe_pv 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Fe Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">55.85 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">14.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 24 19 1</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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                     <array dataType="xsd:double" dictRef="v:coeffs" size="113">0.024 0.026 0.010 0.014 0.023 0.026 0.001 0.018 0.025 0.026 0.017 0.012 0.025 0.025 0.009 0.017 0.023 0.026 0.015 0.008 0.023 0.026 -0.002 0.025 0.025 0.025 0.010 0.024 0.026 0.026 0.001 0.014 0.052 0.025 0.011 0.013 0.023 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.009 0.008 0.009 0.008 0.009 0.008 0.009 0.008 0.008 0.008 0.010 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.004 0.004 0.005 0.004 0.006 0.004 0.005 0.005 0.004 0.003 0.004 0.003 0.003 0.004 0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.006 0.006 0.009 0.011 0.006 0.004 0.007 0.009 0.002 0.006 0.006 0.006 0.006 0.004 -0.002 0.000 0.000 -0.000 -0.002 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="113">0.020 0.022 0.003 -0.006 0.020 0.022 -0.002 0.003 0.021 0.022 0.003 0.008 0.021 0.021 0.009 0.006 0.020 0.022 -0.002 0.005 0.020 0.022 -0.008 -0.022 0.021 0.021 0.013 -0.006 0.021 0.021 0.002 -0.004 0.011 0.043 -0.010 -0.003 -0.015 0.076 0.063 0.077 0.067 0.075 0.064 0.075 0.056 0.078 0.068 0.077 0.069 0.077 0.065 0.077 0.066 0.075 0.065 0.075 0.056 0.077 0.067 0.077 0.060 0.076 0.061 0.076 0.066 0.078 0.065 0.076 0.069 0.002 0.001 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.001 0.002 0.001 0.001 0.001 -0.001 -0.001 0.000 0.000 0.000 -0.000 0.000 -0.001 -0.002 0.000 0.064 0.044 0.047 0.079 0.071 0.055 0.042 0.032 0.035 0.035 0.058 0.020 0.047 0.054 -0.004 0.006 0.000 0.000 -0.010 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="113">3.454 3.561 3.513 3.291 3.439 3.555 3.406 3.348 3.540 3.564 3.328 3.537 3.511 3.551 3.454 3.450 3.415 3.551 3.475 3.312 3.436 3.558 3.163 3.072 3.521 3.533 3.459 3.374 3.541 3.550 3.402 3.484 3.495 3.636 3.377 3.123 3.279 0.002 0.002 0.001 0.002 0.002 0.001 0.001 0.003 0.002 0.002 0.002 0.003 0.002 0.002 0.002 0.002 0.002 0.001 0.001 0.003 0.002 0.002 0.001 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="113">3.498 3.609 3.525 3.299 3.482 3.603 3.405 3.369 3.587 3.612 3.348 3.557 3.557 3.598 3.471 3.473 3.458 3.599 3.488 3.325 3.480 3.607 3.153 3.074 3.567 3.580 3.481 3.393 3.588 3.597 3.405 3.494 3.559 3.704 3.378 3.133 3.288 0.086 0.072 0.086 0.077 0.085 0.073 0.084 0.067 0.088 0.078 0.087 0.080 0.086 0.076 0.087 0.077 0.085 0.075 0.083 0.067 0.087 0.080 0.086 0.070 0.085 0.071 0.086 0.075 0.088 0.075 0.085 0.079 0.005 0.005 0.006 0.006 0.007 0.006 0.007 0.006 0.005 0.004 0.005 0.004 0.004 0.006 -0.000 -0.003 -0.000 0.000 0.000 -0.000 -0.000 -0.001 -0.002 0.000 0.069 0.050 0.055 0.090 0.077 0.058 0.049 0.040 0.038 0.041 0.064 0.026 0.053 0.058 -0.006 0.006 0.000 0.000 -0.012 -0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.113</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.301</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.321</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">131.735</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-519.70430479</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-519.70430479</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-519.70430479</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0459</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1798923E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968144861264</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.808996720316804</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794319686</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568453"
                        xFract="0.07137632"
                        y3="12.66437863"
                        yFract="0.85518141"
                        z3="6.52951951"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244341"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836844"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769423"
                        xFract="0.402035"
                        y3="5.23171406"
                        yFract="0.35327944"
                        z3="6.71987678"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766542"
                        xFract="0.6101555"
                        y3="5.0216971"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063714"
                        yFract="0.23841164"
                        z3="6.06294933"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832398"
                        xFract="0.86509872"
                        y3="0.98858267"
                        yFract="0.06675555"
                        z3="6.66660836"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283135"
                        xFract="0.90754231"
                        y3="6.25286964"
                        yFract="0.42223452"
                        z3="6.70060977"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471714"
                        xFract="0.99810967"
                        y3="3.36313268"
                        yFract="0.22710064"
                        z3="6.6810679"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681261"
                        xFract="0.33648946"
                        y3="8.01745376"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258934"
                        xFract="0.52401637"
                        y3="7.59305267"
                        yFract="0.51273242"
                        z3="6.94180942"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936494"
                        xFract="0.28368337"
                        y3="11.36564425"
                        yFract="0.76748239"
                        z3="5.84071393"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966371"
                        xFract="0.40764492"
                        y3="10.00520852"
                        yFract="0.6756169"
                        z3="7.64599738"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663167"
                        yFract="0.61088755"
                        z3="6.99794837"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358884"
                        xFract="0.12499749"
                        y3="7.16293205"
                        yFract="0.48368787"
                        z3="7.07014136"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581003"
                        xFract="0.67081077"
                        y3="13.4770356"
                        yFract="0.9100573"
                        z3="6.92816436"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719893"
                        xFract="0.18763777"
                        y3="9.75977276"
                        yFract="0.65904348"
                        z3="7.36445239"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812918"
                        xFract="0.63747365"
                        y3="2.14220529"
                        yFract="0.14465567"
                        z3="6.26231384"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091926"
                        xFract="0.25730201"
                        y3="1.83938009"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399101"
                        xFract="0.62857674"
                        y3="10.80759842"
                        yFract="0.7297995"
                        z3="6.81397064"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273039"
                        xFract="0.81789356"
                        y3="11.75278196"
                        yFract="0.79362446"
                        z3="6.31514425"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.0238598"
                        xFract="0.46955139"
                        y3="12.40281047"
                        yFract="0.83751862"
                        z3="6.95991419"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a64"
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                  <bond atomRefs2="a34 a98" order="S"/>
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                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
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                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a85 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
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                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
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               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-17T01:00:43.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
                        yFract="0.85518141"
                        z3="6.52951947"
                        zFract="0.26885883"/>
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                        zFract="0.43786036"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
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                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
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                  <bond atomRefs2="a11 a16" order="S"/>
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                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
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                  <bond atomRefs2="a27 a105" order="S"/>
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                  <bond atomRefs2="a29 a66" order="S"/>
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                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
                  <bond atomRefs2="a91 a112" order="S"/>
                  <bond atomRefs2="a92 a112" order="S"/>
                  <bond atomRefs2="a93 a111" order="S"/>
                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
               </bondArray>
               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">889.0000</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 Fe_pv 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Fe Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">55.85 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">14.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 24 19 1</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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                     <array dataType="xsd:double" dictRef="v:coeffs" size="113">0.026 0.025 0.008 0.014 0.026 0.024 0.001 0.019 0.026 0.024 0.017 0.011 0.027 0.024 0.009 0.017 0.025 0.024 0.018 0.007 0.025 0.025 -0.002 0.026 0.026 0.023 0.011 0.024 0.027 0.024 0.003 0.015 0.053 0.024 0.012 0.014 0.016 0.007 0.008 0.008 0.007 0.007 0.008 0.008 0.008 0.008 0.008 0.008 0.009 0.008 0.009 0.008 0.009 0.008 0.009 0.008 0.008 0.008 0.010 0.008 0.007 0.007 0.008 0.008 0.007 0.008 0.009 0.008 0.008 0.004 0.004 0.004 0.004 0.006 0.004 0.005 0.005 0.004 0.003 0.004 0.003 0.003 0.004 0.001 -0.030 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.005 0.006 0.007 0.012 0.006 0.004 0.006 0.008 0.002 0.005 0.006 0.005 0.006 0.004 -0.001 0.000 0.000 0.000 -0.001 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="113">0.021 0.021 0.002 -0.005 0.021 0.020 -0.002 0.004 0.022 0.021 0.003 0.008 0.022 0.020 0.009 0.006 0.021 0.021 -0.002 0.006 0.021 0.021 -0.009 -0.024 0.022 0.020 0.013 -0.005 0.022 0.020 0.004 -0.004 0.011 0.043 -0.006 -0.003 -0.012 0.074 0.062 0.077 0.067 0.075 0.063 0.076 0.056 0.079 0.066 0.077 0.069 0.079 0.067 0.074 0.068 0.074 0.065 0.075 0.056 0.075 0.067 0.076 0.061 0.072 0.060 0.079 0.063 0.079 0.063 0.078 0.069 0.001 0.001 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.001 0.002 0.001 0.001 0.001 -0.001 -0.002 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.063 0.045 0.044 0.082 0.071 0.054 0.045 0.032 0.036 0.034 0.058 0.017 0.047 0.051 -0.025 0.006 -0.000 -0.000 -0.005 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="113">3.546 3.485 3.455 3.363 3.538 3.474 3.411 3.349 3.589 3.495 3.328 3.538 3.587 3.468 3.454 3.452 3.530 3.479 3.480 3.324 3.541 3.485 3.169 3.063 3.587 3.430 3.462 3.376 3.590 3.455 3.401 3.491 3.496 3.636 3.380 3.093 3.243 0.001 0.003 0.002 0.002 0.001 0.002 0.002 0.002 0.001 0.002 0.002 0.002 0.001 0.003 0.002 0.002 0.001 0.002 0.002 0.002 0.001 0.003 0.002 0.001 0.001 0.003 0.002 0.002 0.001 0.003 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="113">3.593 3.530 3.465 3.372 3.585 3.518 3.409 3.372 3.637 3.539 3.348 3.558 3.636 3.512 3.472 3.475 3.577 3.523 3.495 3.337 3.588 3.530 3.158 3.065 3.635 3.473 3.486 3.395 3.639 3.499 3.408 3.502 3.560 3.704 3.386 3.104 3.247 0.083 0.073 0.087 0.076 0.083 0.073 0.086 0.066 0.088 0.076 0.087 0.080 0.088 0.079 0.084 0.078 0.083 0.076 0.084 0.065 0.084 0.081 0.086 0.070 0.081 0.071 0.089 0.072 0.088 0.074 0.089 0.079 0.005 0.005 0.006 0.006 0.007 0.006 0.006 0.006 0.005 0.004 0.005 0.004 0.004 0.006 0.001 -0.032 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.069 0.051 0.051 0.094 0.077 0.058 0.051 0.040 0.039 0.040 0.064 0.022 0.053 0.055 -0.026 0.006 0.000 0.000 -0.006 -0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.083</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.284</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.305</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">131.672</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-519.30524729</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-519.30513990</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-519.30519359</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1988</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8599888E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968144861264</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.808996720316804</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794319686</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568453"
                        xFract="0.07137632"
                        y3="12.66437863"
                        yFract="0.85518141"
                        z3="6.52951951"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244341"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836844"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769423"
                        xFract="0.402035"
                        y3="5.23171406"
                        yFract="0.35327944"
                        z3="6.71987678"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766542"
                        xFract="0.6101555"
                        y3="5.0216971"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063714"
                        yFract="0.23841164"
                        z3="6.06294933"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832398"
                        xFract="0.86509872"
                        y3="0.98858267"
                        yFract="0.06675555"
                        z3="6.66660836"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283135"
                        xFract="0.90754231"
                        y3="6.25286964"
                        yFract="0.42223452"
                        z3="6.70060977"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471714"
                        xFract="0.99810967"
                        y3="3.36313268"
                        yFract="0.22710064"
                        z3="6.6810679"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681261"
                        xFract="0.33648946"
                        y3="8.01745376"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258934"
                        xFract="0.52401637"
                        y3="7.59305267"
                        yFract="0.51273242"
                        z3="6.94180942"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936494"
                        xFract="0.28368337"
                        y3="11.36564425"
                        yFract="0.76748239"
                        z3="5.84071393"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966371"
                        xFract="0.40764492"
                        y3="10.00520852"
                        yFract="0.6756169"
                        z3="7.64599738"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663167"
                        yFract="0.61088755"
                        z3="6.99794837"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358884"
                        xFract="0.12499749"
                        y3="7.16293205"
                        yFract="0.48368787"
                        z3="7.07014136"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581003"
                        xFract="0.67081077"
                        y3="13.4770356"
                        yFract="0.9100573"
                        z3="6.92816436"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719893"
                        xFract="0.18763777"
                        y3="9.75977276"
                        yFract="0.65904348"
                        z3="7.36445239"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812918"
                        xFract="0.63747365"
                        y3="2.14220529"
                        yFract="0.14465567"
                        z3="6.26231384"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091926"
                        xFract="0.25730201"
                        y3="1.83938009"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399101"
                        xFract="0.62857674"
                        y3="10.80759842"
                        yFract="0.7297995"
                        z3="6.81397064"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273039"
                        xFract="0.81789356"
                        y3="11.75278196"
                        yFract="0.79362446"
                        z3="6.31514425"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.0238598"
                        xFract="0.46955139"
                        y3="12.40281047"
                        yFract="0.83751862"
                        z3="6.95991419"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192523"
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                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
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                  <atom elementType="Br"
                        id="a59"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="12.95787213"
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                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a64"
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                  <bond atomRefs2="a31 a36" order="S"/>
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                  <bond atomRefs2="a33 a107" order="S"/>
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                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
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                  <bond atomRefs2="a76 a100" order="S"/>
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                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
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                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
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               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-17T01:00:43.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
                        yFract="0.85518141"
                        z3="6.52951947"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
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                  <atom elementType="O"
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                  <atom elementType="O"
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                        zFract="0.25544807"/>
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                        yFract="0.04535551"
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                        yFract="0.97338908"
                        z3="10.57955521"
                        zFract="0.43562269"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
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                  <bond atomRefs2="a9 a51" order="S"/>
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                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a11 a104" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
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                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a27 a99" order="S"/>
                  <bond atomRefs2="a27 a105" order="S"/>
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                  <bond atomRefs2="a29 a66" order="S"/>
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                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
                  <bond atomRefs2="a91 a112" order="S"/>
                  <bond atomRefs2="a92 a112" order="S"/>
                  <bond atomRefs2="a93 a111" order="S"/>
                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
               </bondArray>
               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">889.0000</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 Fe_pv 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Fe Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">55.85 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">14.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 24 19 1</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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                     <array dataType="xsd:double" dictRef="v:coeffs" size="113">0.023 0.026 0.008 0.019 0.023 0.026 0.000 0.019 0.025 0.026 0.017 0.011 0.025 0.026 0.008 0.015 0.023 0.026 0.019 0.005 0.023 0.026 0.004 0.025 0.025 0.025 0.012 0.022 0.026 0.025 0.006 0.010 0.054 0.024 0.012 0.009 -0.003 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.009 0.008 0.009 0.008 0.008 0.008 0.009 0.008 0.008 0.008 0.010 0.008 0.007 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.004 0.004 0.003 0.003 0.006 0.004 0.005 0.005 0.004 0.002 0.004 0.004 0.003 0.005 -0.000 -0.033 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.005 0.005 0.005 0.012 0.006 0.004 0.006 0.007 0.003 0.006 0.006 0.004 0.006 0.004 0.004 0.000 0.000 -0.000 -0.001 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="113">0.020 0.022 0.001 -0.004 0.020 0.021 -0.002 0.002 0.021 0.022 0.002 0.008 0.021 0.022 0.008 0.006 0.020 0.022 -0.002 0.005 0.020 0.022 -0.006 -0.018 0.021 0.021 0.013 -0.005 0.022 0.021 0.003 -0.006 0.009 0.044 -0.010 -0.003 -0.008 0.075 0.063 0.077 0.068 0.075 0.063 0.078 0.055 0.077 0.067 0.078 0.069 0.077 0.066 0.076 0.066 0.073 0.065 0.075 0.056 0.078 0.069 0.075 0.061 0.076 0.061 0.076 0.067 0.078 0.063 0.078 0.067 0.001 0.001 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.001 0.002 0.001 0.001 0.001 0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.063 0.044 0.040 0.079 0.070 0.053 0.052 0.032 0.037 0.035 0.057 0.010 0.046 0.046 0.034 0.005 0.000 0.000 -0.003 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="113">3.449 3.559 3.371 3.501 3.443 3.548 3.412 3.351 3.547 3.564 3.327 3.534 3.496 3.564 3.447 3.451 3.423 3.551 3.480 3.310 3.431 3.570 3.193 2.997 3.508 3.528 3.461 3.373 3.556 3.540 3.404 3.457 3.494 3.637 3.357 3.064 3.305 0.002 0.002 0.001 0.002 0.002 0.001 0.001 0.003 0.002 0.002 0.002 0.003 0.002 0.003 0.002 0.002 0.002 0.001 0.001 0.003 0.002 0.002 0.001 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="113">3.493 3.607 3.380 3.516 3.486 3.595 3.410 3.372 3.594 3.611 3.345 3.554 3.542 3.611 3.463 3.472 3.466 3.598 3.496 3.320 3.474 3.619 3.191 3.003 3.554 3.575 3.486 3.390 3.604 3.586 3.413 3.461 3.557 3.705 3.359 3.070 3.294 0.084 0.072 0.085 0.078 0.085 0.072 0.087 0.066 0.087 0.077 0.088 0.081 0.087 0.078 0.085 0.076 0.083 0.075 0.083 0.067 0.088 0.081 0.084 0.071 0.085 0.071 0.085 0.077 0.088 0.073 0.088 0.077 0.005 0.005 0.005 0.005 0.007 0.006 0.006 0.006 0.005 0.004 0.005 0.004 0.004 0.006 0.001 -0.032 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.001 0.000 0.068 0.049 0.046 0.092 0.076 0.057 0.058 0.039 0.040 0.041 0.062 0.014 0.051 0.050 0.038 0.006 0.000 0.000 -0.004 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.058</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.343</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.262</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">131.663</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-519.88781580</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-519.88781580</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-519.88781580</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0781</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3872525E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968144861264</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.808996720316804</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794319686</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568453"
                        xFract="0.07137632"
                        y3="12.66437863"
                        yFract="0.85518141"
                        z3="6.52951951"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244341"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836844"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769423"
                        xFract="0.402035"
                        y3="5.23171406"
                        yFract="0.35327944"
                        z3="6.71987678"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766542"
                        xFract="0.6101555"
                        y3="5.0216971"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063714"
                        yFract="0.23841164"
                        z3="6.06294933"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832398"
                        xFract="0.86509872"
                        y3="0.98858267"
                        yFract="0.06675555"
                        z3="6.66660836"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283135"
                        xFract="0.90754231"
                        y3="6.25286964"
                        yFract="0.42223452"
                        z3="6.70060977"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471714"
                        xFract="0.99810967"
                        y3="3.36313268"
                        yFract="0.22710064"
                        z3="6.6810679"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681261"
                        xFract="0.33648946"
                        y3="8.01745376"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258934"
                        xFract="0.52401637"
                        y3="7.59305267"
                        yFract="0.51273242"
                        z3="6.94180942"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936494"
                        xFract="0.28368337"
                        y3="11.36564425"
                        yFract="0.76748239"
                        z3="5.84071393"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966371"
                        xFract="0.40764492"
                        y3="10.00520852"
                        yFract="0.6756169"
                        z3="7.64599738"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663167"
                        yFract="0.61088755"
                        z3="6.99794837"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358884"
                        xFract="0.12499749"
                        y3="7.16293205"
                        yFract="0.48368787"
                        z3="7.07014136"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581003"
                        xFract="0.67081077"
                        y3="13.4770356"
                        yFract="0.9100573"
                        z3="6.92816436"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719893"
                        xFract="0.18763777"
                        y3="9.75977276"
                        yFract="0.65904348"
                        z3="7.36445239"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812918"
                        xFract="0.63747365"
                        y3="2.14220529"
                        yFract="0.14465567"
                        z3="6.26231384"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091926"
                        xFract="0.25730201"
                        y3="1.83938009"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399101"
                        xFract="0.62857674"
                        y3="10.80759842"
                        yFract="0.7297995"
                        z3="6.81397064"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273039"
                        xFract="0.81789356"
                        y3="11.75278196"
                        yFract="0.79362446"
                        z3="6.31514425"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.0238598"
                        xFract="0.46955139"
                        y3="12.40281047"
                        yFract="0.83751862"
                        z3="6.95991419"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a64"
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                  <bond atomRefs2="a74 a98" order="S"/>
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                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
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                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
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               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-17T01:00:43.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
                        yFract="0.85518141"
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                  <atom elementType="O"
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                        zFract="0.25087131"/>
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                        zFract="0.43337704"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
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                  <bond atomRefs2="a7 a106" order="S"/>
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                  <bond atomRefs2="a9 a47" order="S"/>
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                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
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                  <bond atomRefs2="a11 a16" order="S"/>
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                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a27 a99" order="S"/>
                  <bond atomRefs2="a27 a105" order="S"/>
                  <bond atomRefs2="a28 a106" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a69" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
                  <bond atomRefs2="a91 a112" order="S"/>
                  <bond atomRefs2="a92 a112" order="S"/>
                  <bond atomRefs2="a93 a111" order="S"/>
                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
               </bondArray>
               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">889.0000</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 Fe_pv 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Fe Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">55.85 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">14.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 24 19 1</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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                     <array dataType="xsd:double" dictRef="v:coeffs" size="113">0.025 0.026 0.006 0.019 0.026 0.024 -0.001 0.017 0.026 0.026 0.017 0.011 0.024 0.026 0.007 0.013 0.024 0.026 0.015 0.005 0.026 0.026 0.001 0.023 0.026 0.025 0.012 0.023 0.025 0.024 0.007 0.013 0.052 0.024 0.012 0.018 -0.007 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.009 0.008 0.009 0.008 0.008 0.008 0.009 0.008 0.008 0.008 0.010 0.008 0.007 0.007 0.008 0.008 0.008 0.008 0.009 0.008 0.008 0.004 0.004 0.003 0.003 0.006 0.004 0.005 0.005 0.004 0.003 0.004 0.003 0.003 0.005 -0.000 -0.030 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.005 0.006 0.006 0.011 0.006 0.004 0.006 0.007 0.003 0.005 0.006 0.003 0.006 0.004 0.005 0.000 -0.000 -0.000 -0.001 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="113">0.021 0.021 0.001 -0.001 0.022 0.020 -0.002 0.001 0.022 0.021 0.000 0.008 0.020 0.022 0.008 0.006 0.020 0.021 -0.002 0.002 0.022 0.022 -0.008 -0.016 0.022 0.021 0.013 -0.005 0.021 0.020 0.004 -0.001 0.009 0.044 -0.004 -0.000 -0.008 0.077 0.060 0.077 0.070 0.075 0.061 0.077 0.058 0.075 0.067 0.079 0.063 0.077 0.066 0.077 0.065 0.075 0.066 0.072 0.057 0.079 0.066 0.074 0.061 0.070 0.063 0.076 0.063 0.077 0.064 0.078 0.067 0.001 0.001 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.001 0.002 0.001 0.001 0.001 0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.063 0.046 0.043 0.078 0.070 0.053 0.052 0.031 0.039 0.035 0.057 0.014 0.044 0.045 0.043 0.005 0.000 0.000 -0.003 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="113">3.498 3.546 3.382 3.464 3.564 3.448 3.403 3.354 3.574 3.550 3.328 3.533 3.426 3.560 3.447 3.447 3.462 3.544 3.477 3.289 3.553 3.550 3.117 3.051 3.568 3.507 3.465 3.364 3.487 3.441 3.421 3.481 3.496 3.636 3.341 3.071 3.345 0.001 0.003 0.002 0.002 0.002 0.002 0.002 0.003 0.002 0.003 0.002 0.003 0.001 0.003 0.001 0.001 0.002 0.002 0.002 0.002 0.002 0.003 0.001 0.002 0.002 0.002 0.002 0.002 0.001 0.002 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="113">3.543 3.593 3.389 3.482 3.611 3.492 3.400 3.373 3.622 3.597 3.345 3.553 3.470 3.607 3.462 3.466 3.506 3.591 3.490 3.295 3.600 3.598 3.110 3.059 3.616 3.552 3.490 3.383 3.533 3.485 3.432 3.493 3.556 3.703 3.349 3.089 3.330 0.086 0.071 0.087 0.080 0.084 0.071 0.087 0.069 0.084 0.077 0.088 0.075 0.086 0.078 0.086 0.075 0.085 0.077 0.082 0.067 0.089 0.079 0.083 0.070 0.079 0.073 0.086 0.073 0.086 0.074 0.087 0.077 0.005 0.005 0.005 0.005 0.007 0.006 0.006 0.006 0.005 0.004 0.005 0.004 0.005 0.006 0.000 -0.029 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.068 0.051 0.048 0.089 0.076 0.057 0.058 0.038 0.042 0.040 0.062 0.018 0.050 0.049 0.048 0.006 0.000 0.000 -0.004 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.053</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.354</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.251</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">131.658</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-520.43775623</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-520.43775623</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-520.43775623</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0385</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2351581E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968144861264</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.808996720316804</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794319686</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568453"
                        xFract="0.07137632"
                        y3="12.66437863"
                        yFract="0.85518141"
                        z3="6.52951951"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244341"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836844"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769423"
                        xFract="0.402035"
                        y3="5.23171406"
                        yFract="0.35327944"
                        z3="6.71987678"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766542"
                        xFract="0.6101555"
                        y3="5.0216971"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063714"
                        yFract="0.23841164"
                        z3="6.06294933"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832398"
                        xFract="0.86509872"
                        y3="0.98858267"
                        yFract="0.06675555"
                        z3="6.66660836"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283135"
                        xFract="0.90754231"
                        y3="6.25286964"
                        yFract="0.42223452"
                        z3="6.70060977"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471714"
                        xFract="0.99810967"
                        y3="3.36313268"
                        yFract="0.22710064"
                        z3="6.6810679"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681261"
                        xFract="0.33648946"
                        y3="8.01745376"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258934"
                        xFract="0.52401637"
                        y3="7.59305267"
                        yFract="0.51273242"
                        z3="6.94180942"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936494"
                        xFract="0.28368337"
                        y3="11.36564425"
                        yFract="0.76748239"
                        z3="5.84071393"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966371"
                        xFract="0.40764492"
                        y3="10.00520852"
                        yFract="0.6756169"
                        z3="7.64599738"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663167"
                        yFract="0.61088755"
                        z3="6.99794837"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358884"
                        xFract="0.12499749"
                        y3="7.16293205"
                        yFract="0.48368787"
                        z3="7.07014136"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581003"
                        xFract="0.67081077"
                        y3="13.4770356"
                        yFract="0.9100573"
                        z3="6.92816436"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719893"
                        xFract="0.18763777"
                        y3="9.75977276"
                        yFract="0.65904348"
                        z3="7.36445239"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812918"
                        xFract="0.63747365"
                        y3="2.14220529"
                        yFract="0.14465567"
                        z3="6.26231384"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091926"
                        xFract="0.25730201"
                        y3="1.83938009"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399101"
                        xFract="0.62857674"
                        y3="10.80759842"
                        yFract="0.7297995"
                        z3="6.81397064"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273039"
                        xFract="0.81789356"
                        y3="11.75278196"
                        yFract="0.79362446"
                        z3="6.31514425"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.0238598"
                        xFract="0.46955139"
                        y3="12.40281047"
                        yFract="0.83751862"
                        z3="6.95991419"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192523"
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                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.25278785"
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                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554582"
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                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="12.95787213"
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                        z3="0.0000"
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                  <atom elementType="Br"
                        id="a59"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635504"
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                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468319"
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                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554582"
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                        y3="12.95787213"
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                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.7564093"
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                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a64"
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                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
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                  <bond atomRefs2="a76 a100" order="S"/>
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                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
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                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
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               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 15:02:31) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-17T01:00:43.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
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               <bondArray>
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                  <bond atomRefs2="a1 a44" order="S"/>
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                  <bond atomRefs2="a1 a40" order="S"/>
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                  <bond atomRefs2="a11 a16" order="S"/>
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                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
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                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a37 a85" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
                  <bond atomRefs2="a91 a112" order="S"/>
                  <bond atomRefs2="a92 a112" order="S"/>
                  <bond atomRefs2="a93 a111" order="S"/>
                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
               </bondArray>
               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">889.0000</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 Fe_pv 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Fe Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">55.85 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">14.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 24 19 1</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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                     <array dataType="xsd:double" dictRef="v:coeffs" size="113">0.026 0.026 0.005 0.019 0.024 0.025 -0.001 0.016 0.026 0.026 0.017 0.011 0.025 0.024 0.008 0.013 0.025 0.025 0.014 0.005 0.025 0.026 -0.000 0.022 0.026 0.025 0.012 0.024 0.025 0.024 0.007 0.013 0.051 0.023 0.013 0.018 -0.012 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.009 0.008 0.009 0.008 0.008 0.008 0.009 0.008 0.008 0.008 0.010 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.004 0.004 0.003 0.004 0.006 0.004 0.005 0.005 0.004 0.003 0.004 0.003 0.003 0.005 -0.000 -0.028 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.005 0.006 0.006 0.011 0.006 0.004 0.006 0.007 0.003 0.005 0.006 0.003 0.006 0.004 0.005 0.000 -0.000 -0.000 -0.001 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="113">0.022 0.021 0.002 -0.001 0.020 0.021 -0.002 0.002 0.021 0.021 -0.000 0.008 0.021 0.020 0.008 0.006 0.021 0.021 -0.001 0.002 0.021 0.022 -0.010 -0.015 0.022 0.021 0.012 -0.005 0.021 0.020 0.003 0.001 0.009 0.044 -0.003 0.000 -0.006 0.076 0.061 0.080 0.064 0.075 0.063 0.078 0.057 0.078 0.064 0.078 0.066 0.074 0.064 0.076 0.065 0.073 0.065 0.073 0.059 0.077 0.066 0.074 0.061 0.074 0.062 0.076 0.066 0.074 0.064 0.074 0.066 0.001 0.001 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.001 0.002 0.001 0.001 0.001 0.001 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.001 -0.001 -0.000 0.063 0.046 0.045 0.078 0.071 0.053 0.051 0.031 0.039 0.034 0.057 0.017 0.044 0.044 0.046 0.006 0.000 0.000 -0.004 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="113">3.571 3.534 3.403 3.441 3.451 3.539 3.397 3.352 3.551 3.549 3.328 3.535 3.511 3.487 3.448 3.448 3.517 3.515 3.473 3.291 3.494 3.531 3.110 3.083 3.553 3.537 3.466 3.368 3.501 3.458 3.429 3.468 3.495 3.636 3.322 3.069 3.382 0.002 0.003 0.002 0.002 0.001 0.003 0.001 0.002 0.002 0.002 0.002 0.003 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.003 0.001 0.002 0.002 0.002 0.002 0.002 0.001 0.002 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="113">3.619 3.581 3.410 3.459 3.495 3.586 3.394 3.371 3.598 3.596 3.344 3.555 3.557 3.532 3.463 3.466 3.563 3.561 3.486 3.298 3.540 3.579 3.100 3.090 3.600 3.584 3.491 3.388 3.546 3.502 3.439 3.482 3.554 3.703 3.332 3.087 3.364 0.085 0.072 0.090 0.074 0.084 0.073 0.087 0.067 0.088 0.074 0.087 0.078 0.083 0.075 0.086 0.075 0.083 0.075 0.083 0.069 0.086 0.079 0.083 0.071 0.084 0.072 0.085 0.076 0.083 0.074 0.083 0.076 0.005 0.005 0.005 0.006 0.007 0.006 0.006 0.006 0.005 0.004 0.005 0.004 0.005 0.006 0.000 -0.027 -0.000 0.000 0.000 -0.000 -0.000 -0.001 -0.001 -0.000 0.067 0.052 0.051 0.089 0.076 0.057 0.057 0.037 0.042 0.039 0.063 0.020 0.050 0.048 0.051 0.006 0.000 0.000 -0.005 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.046</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.349</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.306</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">131.702</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-520.72657476</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-520.72657465</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-520.72657471</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0494</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1338900E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968144861264</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.808996720316804</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794319686</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568453"
                        xFract="0.07137632"
                        y3="12.66437863"
                        yFract="0.85518141"
                        z3="6.52951951"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244341"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836844"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769423"
                        xFract="0.402035"
                        y3="5.23171406"
                        yFract="0.35327944"
                        z3="6.71987678"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766542"
                        xFract="0.6101555"
                        y3="5.0216971"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063714"
                        yFract="0.23841164"
                        z3="6.06294933"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832398"
                        xFract="0.86509872"
                        y3="0.98858267"
                        yFract="0.06675555"
                        z3="6.66660836"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283135"
                        xFract="0.90754231"
                        y3="6.25286964"
                        yFract="0.42223452"
                        z3="6.70060977"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471714"
                        xFract="0.99810967"
                        y3="3.36313268"
                        yFract="0.22710064"
                        z3="6.6810679"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681261"
                        xFract="0.33648946"
                        y3="8.01745376"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258934"
                        xFract="0.52401637"
                        y3="7.59305267"
                        yFract="0.51273242"
                        z3="6.94180942"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936494"
                        xFract="0.28368337"
                        y3="11.36564425"
                        yFract="0.76748239"
                        z3="5.84071393"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966371"
                        xFract="0.40764492"
                        y3="10.00520852"
                        yFract="0.6756169"
                        z3="7.64599738"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663167"
                        yFract="0.61088755"
                        z3="6.99794837"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358884"
                        xFract="0.12499749"
                        y3="7.16293205"
                        yFract="0.48368787"
                        z3="7.07014136"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581003"
                        xFract="0.67081077"
                        y3="13.4770356"
                        yFract="0.9100573"
                        z3="6.92816436"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719893"
                        xFract="0.18763777"
                        y3="9.75977276"
                        yFract="0.65904348"
                        z3="7.36445239"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812918"
                        xFract="0.63747365"
                        y3="2.14220529"
                        yFract="0.14465567"
                        z3="6.26231384"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091926"
                        xFract="0.25730201"
                        y3="1.83938009"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399101"
                        xFract="0.62857674"
                        y3="10.80759842"
                        yFract="0.7297995"
                        z3="6.81397064"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273039"
                        xFract="0.81789356"
                        y3="11.75278196"
                        yFract="0.79362446"
                        z3="6.31514425"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.0238598"
                        xFract="0.46955139"
                        y3="12.40281047"
                        yFract="0.83751862"
                        z3="6.95991419"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
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                        x3="8.54916727"
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                  <bond atomRefs2="a37 a96" order="S"/>
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                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
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                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
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                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
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               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-14T17:01:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
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                        yFract="0.13271919"
                        z3="6.96157732"
                        zFract="0.2866492"/>
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                        yFract="0.53949499"
                        z3="7.24937456"
                        zFract="0.29849951"/>
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                        yFract="0.59616467"
                        z3="6.47008203"
                        zFract="0.26641144"/>
                  <atom elementType="O"
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                        yFract="0.97749371"
                        z3="6.20382506"
                        zFract="0.25544807"/>
                  <atom elementType="O"
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                        y3="5.50751786"
                        yFract="0.37190351"
                        z3="5.84552298"
                        zFract="0.24069466"/>
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                  <atom elementType="O"
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                        z3="8.90361096"
                        zFract="0.36661418"/>
                  <atom elementType="O"
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                        yFract="0.09260005"
                        z3="9.18006128"
                        zFract="0.37799727"/>
                  <atom elementType="O"
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                        x3="4.83869101"
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                        y3="1.78909148"
                        yFract="0.12081112"
                        z3="10.49193551"
                        zFract="0.43201487"/>
                  <atom elementType="O"
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                        yFract="0.03504873"
                        z3="12.70999252"
                        zFract="0.52334536"/>
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                        y3="14.23862481"
                        yFract="0.96148477"
                        z3="10.41993052"
                        zFract="0.42905"/>
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               <bondArray>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
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                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
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                  <bond atomRefs2="a7 a106" order="S"/>
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                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a11 a104" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a64" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a14 a50" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a104" order="S"/>
                  <bond atomRefs2="a15 a99" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
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                  <bond atomRefs2="a17 a60" order="S"/>
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                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a106" order="S"/>
                  <bond atomRefs2="a19 a97" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a102" order="S"/>
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                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
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                  <bond atomRefs2="a22 a68" order="S"/>
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                  <bond atomRefs2="a23 a96" order="S"/>
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                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
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                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a27 a99" order="S"/>
                  <bond atomRefs2="a27 a105" order="S"/>
                  <bond atomRefs2="a28 a106" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a29 a69" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a95" order="S"/>
                  <bond atomRefs2="a32 a97" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a94" order="S"/>
                  <bond atomRefs2="a34 a100" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a85" order="S"/>
                  <bond atomRefs2="a35 a102" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a105" order="S"/>
                  <bond atomRefs2="a37 a96" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a73 a97" order="S"/>
                  <bond atomRefs2="a74 a98" order="S"/>
                  <bond atomRefs2="a75 a99" order="S"/>
                  <bond atomRefs2="a76 a100" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a80 a104" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a83 a107" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a110" order="S"/>
                  <bond atomRefs2="a89 a110" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
                  <bond atomRefs2="a91 a112" order="S"/>
                  <bond atomRefs2="a92 a112" order="S"/>
                  <bond atomRefs2="a93 a111" order="S"/>
                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a113 a108" order="S"/>
               </bondArray>
               <formula concise="H24Br32Fe37O19K">
                  <atomArray count="24 32 37 19 1" elementType="H Br Fe O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4966.279899999997</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">889.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="5">2 -1 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">4 0 0 0 0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">0 0 0 0 0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Fe_pv 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Fe Br H O K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">55.85 79.90 1.00 16.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">14.00 7.00 1.00 6.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 24 19 1</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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                     <array dataType="xsd:double" dictRef="v:coeffs" size="113">0.026 0.025 0.005 0.019 0.025 0.025 -0.001 0.016 0.026 0.025 0.017 0.011 0.024 0.025 0.007 0.012 0.026 0.025 0.014 0.005 0.024 0.026 0.000 0.022 0.026 0.024 0.012 0.023 0.025 0.026 0.007 0.013 0.051 0.023 0.013 0.017 -0.013 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.009 0.008 0.009 0.008 0.008 0.008 0.009 0.008 0.008 0.008 0.010 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.009 0.008 0.008 0.004 0.004 0.003 0.004 0.006 0.004 0.005 0.005 0.004 0.003 0.004 0.003 0.003 0.004 0.000 -0.027 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.005 0.006 0.006 0.011 0.006 0.004 0.006 0.007 0.003 0.005 0.006 0.003 0.006 0.004 0.004 0.000 -0.000 -0.000 -0.001 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="113">0.022 0.021 0.001 -0.002 0.021 0.021 -0.002 0.002 0.021 0.021 -0.000 0.008 0.021 0.021 0.008 0.005 0.021 0.021 -0.001 0.002 0.020 0.021 -0.010 -0.016 0.022 0.020 0.012 -0.005 0.021 0.021 0.003 0.001 0.009 0.043 -0.003 -0.000 -0.005 0.079 0.059 0.076 0.067 0.076 0.062 0.077 0.057 0.078 0.065 0.076 0.065 0.074 0.063 0.078 0.064 0.075 0.065 0.074 0.059 0.075 0.067 0.074 0.061 0.075 0.061 0.075 0.067 0.075 0.065 0.073 0.067 0.001 0.001 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.001 0.002 0.001 0.001 0.001 0.001 0.001 0.000 0.000 -0.000 -0.000 -0.000 -0.001 -0.001 -0.000 0.063 0.046 0.045 0.078 0.071 0.053 0.051 0.030 0.040 0.034 0.057 0.017 0.044 0.044 0.047 0.006 0.000 0.000 -0.003 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="113">3.560 3.531 3.401 3.442 3.499 3.527 3.397 3.353 3.542 3.498 3.328 3.535 3.489 3.547 3.447 3.447 3.537 3.527 3.472 3.289 3.463 3.520 3.111 3.086 3.557 3.468 3.465 3.367 3.512 3.527 3.434 3.470 3.496 3.636 3.317 3.068 3.392 0.002 0.003 0.001 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.003 0.001 0.003 0.002 0.002 0.002 0.002 0.002 0.002 0.001 0.003 0.002 0.001 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="113">3.607 3.578 3.407 3.459 3.545 3.573 3.394 3.372 3.589 3.543 3.345 3.554 3.534 3.593 3.463 3.465 3.584 3.574 3.485 3.296 3.508 3.567 3.101 3.093 3.605 3.512 3.490 3.386 3.558 3.573 3.445 3.484 3.556 3.703 3.327 3.085 3.373 0.089 0.070 0.085 0.077 0.085 0.072 0.086 0.067 0.088 0.074 0.086 0.077 0.083 0.075 0.087 0.074 0.084 0.076 0.083 0.069 0.085 0.080 0.083 0.070 0.084 0.070 0.085 0.077 0.084 0.076 0.083 0.076 0.005 0.005 0.005 0.006 0.007 0.006 0.006 0.006 0.005 0.004 0.005 0.004 0.005 0.006 0.001 -0.026 -0.000 0.000 -0.000 -0.000 -0.000 -0.001 -0.001 -0.000 0.067 0.052 0.051 0.090 0.076 0.057 0.057 0.037 0.043 0.039 0.063 0.020 0.050 0.048 0.051 0.006 -0.000 0.000 -0.004 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.045</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.350</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.320</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">131.715</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-520.78763831</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-520.78763523</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-520.78763677</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0061</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1341994E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968144861264</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.808996720316804</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794319686</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568453"
                        xFract="0.07137632"
                        y3="12.66437863"
                        yFract="0.85518141"
                        z3="6.52951951"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244341"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836844"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769423"
                        xFract="0.402035"
                        y3="5.23171406"
                        yFract="0.35327944"
                        z3="6.71987678"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766542"
                        xFract="0.6101555"
                        y3="5.0216971"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063714"
                        yFract="0.23841164"
                        z3="6.06294933"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832398"
                        xFract="0.86509872"
                        y3="0.98858268"
                        yFract="0.06675555"
                        z3="6.66660837"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283135"
                        xFract="0.90754231"
                        y3="6.25286964"
                        yFract="0.42223452"
                        z3="6.70060977"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471714"
                        xFract="0.99810967"
                        y3="3.36313268"
                        yFract="0.22710064"
                        z3="6.6810679"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681261"
                        xFract="0.33648946"
                        y3="8.01745376"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258934"
                        xFract="0.52401637"
                        y3="7.59305267"
                        yFract="0.51273242"
                        z3="6.94180942"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373552"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097756"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936494"
                        xFract="0.28368337"
                        y3="11.36564425"
                        yFract="0.76748239"
                        z3="5.84071393"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966371"
                        xFract="0.40764492"
                        y3="10.00520852"
                        yFract="0.6756169"
                        z3="7.64599738"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663167"
                        yFract="0.61088755"
                        z3="6.99794837"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358884"
                        xFract="0.12499749"
                        y3="7.16293205"
                        yFract="0.48368787"
                        z3="7.07014136"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.6082196"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546163"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.50317752"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581003"
                        xFract="0.67081077"
                        y3="13.4770356"
                        yFract="0.9100573"
                        z3="6.92816436"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719893"
                        xFract="0.18763777"
                        y3="9.75977276"
                        yFract="0.65904348"
                        z3="7.36445239"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812918"
                        xFract="0.63747365"
                        y3="2.14220529"
                        yFract="0.14465567"
                        z3="6.26231384"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091926"
                        xFract="0.25730201"
                        y3="1.83938009"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399101"
                        xFract="0.62857674"
                        y3="10.80759842"
                        yFract="0.7297995"
                        z3="6.81397064"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273039"
                        xFract="0.81789356"
                        y3="11.75278196"
                        yFract="0.79362446"
                        z3="6.31514425"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.02385981"
                        xFract="0.46955139"
                        y3="12.40281047"
                        yFract="0.83751862"
                        z3="6.95991419"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192523"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="4.25278785"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468319"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554582"
                        xFract="0.08149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
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      </module>
   </module>
</module>
