<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        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">
                  <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">2025-07-16T11:46:36.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968145</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.91568454"
                        xFract="0.07137632"
                        y3="12.6643787"
                        yFract="0.85518141"
                        z3="6.52951947"
                        zFract="0.26885883"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="3.26244342"
                        xFract="0.25430287"
                        y3="13.06959831"
                        yFract="0.88254448"
                        z3="7.65836843"
                        zFract="0.3153402"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="5.15769421"
                        xFract="0.402035"
                        y3="5.23171407"
                        yFract="0.35327944"
                        z3="6.7198767"
                        zFract="0.27669696"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="7.82766547"
                        xFract="0.6101555"
                        y3="5.02169717"
                        yFract="0.33909773"
                        z3="6.25162778"
                        zFract="0.25741639"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="10.34974786"
                        xFract="0.80674827"
                        y3="3.53063719"
                        yFract="0.23841164"
                        z3="6.06294944"
                        zFract="0.24964739"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="11.09832392"
                        xFract="0.86509872"
                        y3="0.98858272"
                        yFract="0.06675555"
                        z3="6.6666084"
                        zFract="0.27450359"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="11.64283139"
                        xFract="0.90754231"
                        y3="6.25286962"
                        yFract="0.42223452"
                        z3="6.70060985"
                        zFract="0.27590363"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="12.80471716"
                        xFract="0.99810967"
                        y3="3.36313263"
                        yFract="0.22710064"
                        z3="6.68106783"
                        zFract="0.27509897"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="4.31681256"
                        xFract="0.33648946"
                        y3="8.01745369"
                        yFract="0.54139074"
                        z3="6.21323955"
                        zFract="0.25583572"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="6.72258932"
                        xFract="0.52401637"
                        y3="7.59305273"
                        yFract="0.51273242"
                        z3="6.94180944"
                        zFract="0.28583524"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="3.19373557"
                        xFract="0.24894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="6.40097761"
                        xFract="0.49894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="3.63936492"
                        xFract="0.28368337"
                        y3="11.3656442"
                        yFract="0.76748239"
                        z3="5.84071386"
                        zFract="0.24049664"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="5.22966369"
                        xFract="0.40764492"
                        y3="10.00520846"
                        yFract="0.6756169"
                        z3="7.64599736"
                        zFract="0.31483081"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="12.55201651"
                        xFract="0.97841201"
                        y3="9.04663172"
                        yFract="0.61088755"
                        z3="6.99794835"
                        zFract="0.28814681"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="1.60358882"
                        xFract="0.12499749"
                        y3="7.16293208"
                        yFract="0.48368787"
                        z3="7.07014131"
                        zFract="0.29111942"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="9.60821964"
                        xFract="0.74894719"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="12.81546168"
                        xFract="0.99894719"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="1.5031774"
                        zFract="0.06189468"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="8.60581"
                        xFract="0.67081077"
                        y3="13.47703557"
                        yFract="0.9100573"
                        z3="6.92816432"
                        zFract="0.28527339"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="2.40719897"
                        xFract="0.18763777"
                        y3="9.75977273"
                        yFract="0.65904348"
                        z3="7.36445232"
                        zFract="0.30323794"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="8.17812915"
                        xFract="0.63747365"
                        y3="2.14220534"
                        yFract="0.14465567"
                        z3="6.26231389"
                        zFract="0.2578564"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="3.30091929"
                        xFract="0.25730201"
                        y3="1.83938002"
                        yFract="0.12420693"
                        z3="7.27072273"
                        zFract="0.29937854"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="8.06399097"
                        xFract="0.62857674"
                        y3="10.8075984"
                        yFract="0.7297995"
                        z3="6.81397058"
                        zFract="0.28057136"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="10.49273043"
                        xFract="0.81789356"
                        y3="11.75278203"
                        yFract="0.79362446"
                        z3="6.31514431"
                        zFract="0.26003174"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="6.02385982"
                        xFract="0.46955139"
                        y3="12.4028105"
                        yFract="0.83751862"
                        z3="6.95991421"
                        zFract="0.28658072"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="1.85112459"
                        yFract="0.1250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="3.70224918"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="5.55337377"
                        yFract="0.3750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="5.34192525"
                        xFract="0.41639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="4.2527878"
                        xFract="0.33149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="2.13468321"
                        xFract="0.16639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.04554577"
                        xFract="0.08149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a64"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="11.75640932"
                        xFract="0.91639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="10.66727187"
                        xFract="0.83149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a68"
                        x3="8.54916728"
                        xFract="0.66639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a69"
                        x3="7.46002984"
                        xFract="0.58149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635505"
                        zFract="0.12378937"/>
                  <atom elementType="H"
                        id="a70"
                        x3="4.66529827"
                        xFract="0.36365343"
                        y3="3.07580315"
                        yFract="0.20769828"
                        z3="5.660753"
                        zFract="0.23308659"/>
                  <atom elementType="H"
                        id="a71"
                        x3="10.59821161"
                        xFract="0.82611567"
                        y3="14.0732948"
                        yFract="0.95032061"
                        z3="8.4890347"
                        zFract="0.34954363"/>
                  <atom elementType="H"
                        id="a72"
                        x3="4.65177038"
                        xFract="0.36259895"
                        y3="13.69769791"
                        yFract="0.92495786"
                        z3="4.99109451"
                        zFract="0.2055128"/>
                  <atom elementType="H"
                        id="a73"
                        x3="2.51346966"
                        xFract="0.19592142"
                        y3="9.2747812"
                        yFract="0.62629369"
                        z3="4.64359413"
                        zFract="0.19120416"/>
                  <atom elementType="H"
                        id="a74"
                        x3="0.98647927"
                        xFract="0.07689467"
                        y3="1.08045951"
                        yFract="0.07295967"
                        z3="6.76459388"
                        zFract="0.27853823"/>
                  <atom elementType="H"
                        id="a75"
                        x3="9.99664116"
                        xFract="0.7792241"
                        y3="8.27458541"
                        yFract="0.55875395"
                        z3="7.03030782"
                        zFract="0.28947924"/>
                  <atom elementType="H"
                        id="a76"
                        x3="4.55744154"
                        xFract="0.35524615"
                        y3="0.16113418"
                        yFract="0.01088083"
                        z3="8.71853935"
                        zFract="0.35899369"/>
                  <atom elementType="H"
                        id="a77"
                        x3="0.77690961"
                        xFract="0.06055901"
                        y3="5.36794292"
                        yFract="0.3624785"
                        z3="5.43202089"
                        zFract="0.22366834"/>
                  <atom elementType="H"
                        id="a78"
                        x3="8.44237677"
                        xFract="0.65807138"
                        y3="8.72335473"
                        yFract="0.58905778"
                        z3="5.51294736"
                        zFract="0.22700056"/>
                  <atom elementType="H"
                        id="a79"
                        x3="0.06423657"
                        xFract="0.00500715"
                        y3="14.62609865"
                        yFract="0.98764953"
                        z3="5.24399925"
                        zFract="0.21592638"/>
                  <atom elementType="H"
                        id="a80"
                        x3="9.84486138"
                        xFract="0.76739308"
                        y3="5.81808992"
                        yFract="0.39287536"
                        z3="4.91534437"
                        zFract="0.20239372"/>
                  <atom elementType="H"
                        id="a81"
                        x3="12.52950731"
                        xFract="0.97665745"
                        y3="10.81958643"
                        yFract="0.73060901"
                        z3="5.13089595"
                        zFract="0.21126925"/>
                  <atom elementType="H"
                        id="a82"
                        x3="3.08115535"
                        xFract="0.24017172"
                        y3="5.88020685"
                        yFract="0.3970699"
                        z3="5.32889624"
                        zFract="0.21942209"/>
                  <atom elementType="H"
                        id="a83"
                        x3="7.28504156"
                        xFract="0.56785873"
                        y3="0.02092023"
                        yFract="0.00141267"
                        z3="5.21128934"
                        zFract="0.21457952"/>
                  <atom elementType="O"
                        id="a84"
                        x3="4.44739991"
                        xFract="0.34666856"
                        y3="3.27426888"
                        yFract="0.22109998"
                        z3="6.59617278"
                        zFract="0.27160334"/>
                  <atom elementType="O"
                        id="a85"
                        x3="10.04596277"
                        xFract="0.78306865"
                        y3="14.54934614"
                        yFract="0.9824667"
                        z3="7.84373585"
                        zFract="0.32297287"/>
                  <atom elementType="O"
                        id="a86"
                        x3="4.6296712"
                        xFract="0.36087635"
                        y3="13.14582732"
                        yFract="0.88769196"
                        z3="5.79945938"
                        zFract="0.23879795"/>
                  <atom elementType="O"
                        id="a87"
                        x3="3.07770743"
                        xFract="0.23990296"
                        y3="9.44993254"
                        yFract="0.63812105"
                        z3="5.42693855"
                        zFract="0.22345907"/>
                  <atom elementType="O"
                        id="a88"
                        x3="1.3969797"
                        xFract="0.1088926"
                        y3="1.96543805"
                        yFract="0.13271919"
                        z3="6.96157732"
                        zFract="0.2866492"/>
                  <atom elementType="O"
                        id="a89"
                        x3="10.91662224"
                        xFract="0.85093533"
                        y3="7.98937954"
                        yFract="0.53949499"
                        z3="7.24937456"
                        zFract="0.29849951"/>
                  <atom elementType="O"
                        id="a90"
                        x3="3.71867924"
                        xFract="0.28986581"
                        y3="0.17021801"
                        yFract="0.01149423"
                        z3="8.22234908"
                        zFract="0.33856261"/>
                  <atom elementType="O"
                        id="a91"
                        x3="0.59477649"
                        xFract="0.04636199"
                        y3="5.33808354"
                        yFract="0.3604622"
                        z3="6.40461242"
                        zFract="0.26371567"/>
                  <atom elementType="O"
                        id="a92"
                        x3="8.25326316"
                        xFract="0.64333024"
                        y3="8.82860064"
                        yFract="0.59616467"
                        z3="6.47008203"
                        zFract="0.26641144"/>
                  <atom elementType="O"
                        id="a93"
                        x3="12.75290878"
                        xFract="0.99407128"
                        y3="14.47570115"
                        yFract="0.97749371"
                        z3="6.20382506"
                        zFract="0.25544807"/>
                  <atom elementType="O"
                        id="a94"
                        x3="9.79614542"
                        xFract="0.76359574"
                        y3="5.50751786"
                        yFract="0.37190351"
                        z3="5.84552298"
                        zFract="0.24069466"/>
                  <atom elementType="O"
                        id="a95"
                        x3="12.40934568"
                        xFract="0.96729102"
                        y3="10.9870131"
                        yFract="0.74191475"
                        z3="6.09267363"
                        zFract="0.25087131"/>
                  <atom elementType="O"
                        id="a96"
                        x3="3.32192583"
                        xFract="0.25893944"
                        y3="6.22951258"
                        yFract="0.4206573"
                        z3="6.21066207"
                        zFract="0.25572959"/>
                  <atom elementType="O"
                        id="a97"
                        x3="7.63389212"
                        xFract="0.59505114"
                        y3="0.22644289"
                        yFract="0.0152909"
                        z3="6.09971173"
                        zFract="0.25116111"/>
                  <atom elementType="O"
                        id="a98"
                        x3="4.8458583"
                        xFract="0.37772783"
                        y3="12.75597634"
                        yFract="0.86136668"
                        z3="10.03115285"
                        zFract="0.41304173"/>
                  <atom elementType="C"
                        id="a99"
                        x3="4.84315164"
                        xFract="0.37751685"
                        y3="12.7362044"
                        yFract="0.86003155"
                        z3="8.80914138"
                        zFract="0.36272431"/>
               </atomArray>
               <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"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a99" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a6 a53" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a96" order="S"/>
                  <bond atomRefs2="a7 a84" order="S"/>
                  <bond atomRefs2="a8 a94" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a9 a48" order="S"/>
                  <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 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a94" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a13 a64" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a14 a50" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a94" order="S"/>
                  <bond atomRefs2="a15 a89" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
                  <bond atomRefs2="a17 a55" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a17 a56" order="S"/>
                  <bond atomRefs2="a17 a60" order="S"/>
                  <bond atomRefs2="a18 a65" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a87" order="S"/>
                  <bond atomRefs2="a19 a96" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a92" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a22 a69" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a65" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a87" order="S"/>
                  <bond atomRefs2="a23 a86" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a27 a95" order="S"/>
                  <bond atomRefs2="a27 a89" order="S"/>
                  <bond atomRefs2="a28 a96" 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 a85" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a33 a97" order="S"/>
                  <bond atomRefs2="a34 a88" order="S"/>
                  <bond atomRefs2="a34 a90" order="S"/>
                  <bond atomRefs2="a34 a84" order="S"/>
                  <bond atomRefs2="a35 a92" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a95" order="S"/>
                  <bond atomRefs2="a37 a99" order="S"/>
                  <bond atomRefs2="a37 a86" order="S"/>
                  <bond atomRefs2="a70 a84" order="S"/>
                  <bond atomRefs2="a71 a85" order="S"/>
                  <bond atomRefs2="a72 a86" order="S"/>
                  <bond atomRefs2="a73 a87" order="S"/>
                  <bond atomRefs2="a74 a88" order="S"/>
                  <bond atomRefs2="a75 a89" order="S"/>
                  <bond atomRefs2="a76 a90" order="S"/>
                  <bond atomRefs2="a77 a91" order="S"/>
                  <bond atomRefs2="a78 a92" order="S"/>
                  <bond atomRefs2="a80 a94" order="S"/>
                  <bond atomRefs2="a81 a95" order="S"/>
                  <bond atomRefs2="a82 a96" order="S"/>
                  <bond atomRefs2="a83 a97" order="S"/>
                  <bond atomRefs2="a98 a99" order="S"/>
               </bondArray>
               <formula concise="CH14Br32Fe37O15">
                  <atomArray count="1 14 32 37 15" elementType="C H Br Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4875.194699999998</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">850.0000</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 C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Fe Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">55.85 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">14.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 14 15 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.040</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">1 1 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="580">-58.7214 -58.6643 -58.6547 -58.6378 -58.6173 -58.6139 -58.5597 -58.5576 -58.0020 -57.9360 -57.8937 -57.8855 -57.8077 -57.7541 -57.6265 -57.6204 -57.5793 -57.4204 -57.3974 -57.3419 -57.2667 -57.2219 -57.1753 -57.1364 -57.1315 -57.0983 -57.0942 -57.0913 -57.0869 -57.0372 -57.0223 -57.0161 -57.0062 -57.0013 -56.9875 -56.9750 -56.9576 -56.9387 -56.9348 -56.9262 -56.9003 -56.8976 -56.8864 -56.8772 -56.8387 -56.7621 -56.7552 -56.7021 -56.6671 -56.6653 -56.5975 -56.5432 -56.5417 -56.5137 -56.5108 -56.4412 -56.4138 -56.4040 -56.3927 -56.3729 -56.3484 -56.3443 -56.3316 -56.3265 -56.2974 -56.2941 -56.2774 -56.2755 -56.2369 -56.2189 -56.2006 -56.1931 -56.1692 -56.1650 -56.1493 -56.1492 -56.1325 -56.0673 -56.0554 -56.0425 -56.0315 -56.0314 -56.0023 -55.9877 -55.9378 -55.9344 -55.9276 -55.9178 -55.9060 -55.8899 -55.8693 -55.8181 -55.8131 -55.7823 -55.7779 -55.7031 -55.6561 -55.6319 -55.5748 -55.5542 -55.5031 -55.4655 -55.4593 -55.4335 -55.4132 -55.3743 -55.2723 -55.1140 -55.0136 -54.6439 -54.4308 -23.6456 -22.3397 -22.1545 -22.1340 -22.0593 -22.0021 -21.8439 -21.7146 -21.6494 -21.6207 -21.5446 -21.4489 -21.3813 -21.2525 -21.1519 -17.7005 -17.4809 -17.4504 -17.3921 -17.3641 -17.2670 -17.2255 -17.2174 -17.1834 -17.0922 -17.0733 -17.0423 -17.0176 -16.9820 -16.9669 -16.9385 -16.8834 -16.8145 -16.8090 -16.7813 -16.7452 -16.6984 -16.6814 -16.6623 -16.6381 -16.6044 -16.5945 -16.5675 -16.5545 -16.5156 -16.5050 -16.4852 -10.6476 -10.4453 -9.9787 -9.9107 -9.7904 -9.7052 -9.6824 -9.6560 -9.5655 -9.5348 -9.3758 -9.3535 -9.2258 -9.1262 -8.8408 -8.3591 -8.1579 -8.1169 -8.0641 -8.0301 -8.0208 -7.9947 -7.9569 -7.9429 -7.9404 -7.9256 -7.9041 -7.8938 -7.8891 -7.8718 -7.8613 -7.8376 -7.8283 -7.8190 -7.7997 -7.7790 -7.7623 -7.7614 -7.7464 -7.7287 -7.7250 -7.7057 -7.6912 -7.6717 -7.6483 -7.6280 -7.6123 -7.6022 -7.5864 -7.5567 -7.5508 -7.5347 -7.5026 -7.4824 -7.4722 -7.4646 -7.4337 -7.4222 -7.4079 -7.4016 -7.3714 -7.3584 -7.3530 -7.3383 -7.3249 -7.3116 -7.2854 -7.2681 -7.2595 -7.2505 -7.2469 -7.2269 -7.2008 -7.1747 -7.1377 -7.1237 -7.1093 -7.1014 -7.0772 -7.0636 -7.0325 -7.0240 -7.0113 -6.9954 -6.9809 -6.9545 -6.9303 -6.9145 -6.9099 -6.8939 -6.8729 -6.8589 -6.8553 -6.8347 -6.8268 -6.8117 -6.7988 -6.7916 -6.7835 -6.7723 -6.7517 -6.7466 -6.7335 -6.7232 -6.7115 -6.6973 -6.6808 -6.6678 -6.6625 -6.6480 -6.6335 -6.6212 -6.6126 -6.5970 -6.5826 -6.5612 -6.5541 -6.5380 -6.5284 -6.5104 -6.4938 -6.4880 -6.4523 -6.4161 -6.4141 -6.4057 -6.3900 -6.3623 -6.3542 -6.3223 -6.3142 -6.2592 -6.2425 -6.2357 -6.2301 -6.2061 -6.1909 -6.1737 -6.1607 -6.1584 -6.1378 -6.1124 -6.1088 -6.0777 -6.0643 -6.0460 -6.0367 -6.0201 -6.0113 -6.0002 -5.9786 -5.9617 -5.9441 -5.9333 -5.9291 -5.9064 -5.8971 -5.8754 -5.8698 -5.8493 -5.8398 -5.8118 -5.8046 -5.7905 -5.7820 -5.7557 -5.7404 -5.7231 -5.7148 -5.7029 -5.6708 -5.6519 -5.6449 -5.6312 -5.6128 -5.5892 -5.5868 -5.5567 -5.5432 -5.5328 -5.5203 -5.5185 -5.5025 -5.4938 -5.4564 -5.4498 -5.4368 -5.4150 -5.4108 -5.3919 -5.3858 -5.3672 -5.3492 -5.3346 -5.3248 -5.3160 -5.3114 -5.2667 -5.2573 -5.2462 -5.2339 -5.2270 -5.1956 -5.1800 -5.1562 -5.1478 -5.1094 -5.0973 -5.0911 -5.0790 -5.0547 -5.0508 -5.0378 -5.0332 -5.0042 -4.9920 -4.9712 -4.9560 -4.9528 -4.9183 -4.9124 -4.8884 -4.8711 -4.8390 -4.8239 -4.8096 -4.7954 -4.7901 -4.7745 -4.7675 -4.7600 -4.7564 -4.7379 -4.7292 -4.7116 -4.7098 -4.6973 -4.6894 -4.6779 -4.6593 -4.6504 -4.6216 -4.6167 -4.5959 -4.5795 -4.5758 -4.5604 -4.5432 -4.5165 -4.4781 -4.4715 -4.4689 -4.4523 -4.4295 -4.4161 -4.3967 -4.3892 -4.3751 -4.3586 -4.3436 -4.3152 -4.2991 -4.2905 -4.2662 -4.2530 -4.2520 -4.2380 -4.2025 -4.1909 -4.1662 -4.1594 -4.1317 -4.0957 -4.0870 -4.0750 -4.0573 -4.0330 -3.9869 -3.9789 -3.9490 -3.9426 -3.9212 -3.9114 -3.8685 -3.8399 -3.7881 -3.7732 -3.7229 -3.6899 -3.6682 -3.6439 -3.6297 -3.6188 -3.6135 -3.5885 -3.5852 -3.5696 -3.5257 -3.5204 -3.5070 -3.4747 -3.4327 -3.4219 -3.4014 -3.3978 -3.3813 -3.3655 -3.3498 -3.3373 -3.3183 -3.2914 -3.2788 -3.2584 -3.2009 -3.1460 -3.1393 -3.1170 -3.0860 -3.0602 -3.0528 -3.0318 -3.0013 -2.9967 -2.9899 -2.9184 -2.8768 -2.8303 -2.6894 -2.6651 -2.6508 -2.5720 -1.9794 -1.8444 -1.3946 -0.7472 -0.2921 0.0620 0.1061 0.3053 0.5301 0.6028 0.8111 0.9101 0.9873 1.2996 1.3475 1.3708 1.4228 1.5686 1.5840 1.7297 1.7625 1.7827 1.8242 2.0160 2.1899 2.2307 2.2847 2.3343 2.4007 2.4347 2.4998 2.5100 2.5650 2.6007 2.6191 2.6418 2.6785 2.7221 2.7417 2.7614 2.8145 2.8307 2.8636 2.8835 2.9322 2.9693 3.0526 3.0782 3.1344 3.2235 3.2740 3.2778 3.3590 3.3831 3.4778 3.5347 3.5489 3.6006 3.6712 3.6969 3.7209 3.8012 3.8113 3.8264 3.8376 3.8685 3.8818 3.9374 3.9579 3.9840 3.9959 4.0283 4.0703 4.0801 4.1031 4.1638 4.1801 4.2422 4.2586 4.2904 4.3033 4.3570 4.3717 4.3985 4.4264 4.4510 4.4983 4.5219 4.5630 4.6168 4.6986</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="580">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="580">-53.9585 -53.9074 -53.8969 -53.8753 -53.8582 -53.8534 -53.8214 -53.7984 -53.4918 -53.4752 -53.4374 -53.3945 -53.3577 -53.3494 -53.3184 -53.3028 -53.3028 -53.2919 -53.2905 -53.2891 -53.2754 -53.2714 -53.2579 -53.2563 -53.2417 -53.2250 -53.1962 -53.1939 -53.1874 -53.1757 -53.1592 -53.1492 -53.1442 -53.1154 -53.0022 -52.9607 -52.9443 -52.9252 -52.9002 -52.8974 -52.8750 -52.8716 -52.8486 -52.8269 -52.8108 -52.7796 -52.7759 -52.7734 -52.7581 -52.7153 -52.7062 -52.6788 -52.6616 -52.6592 -52.6407 -52.6315 -52.6259 -52.6245 -52.6200 -52.6093 -52.5898 -52.5782 -52.5669 -52.5639 -52.5472 -52.5310 -52.5237 -52.4989 -52.4918 -52.4862 -52.4840 -52.4584 -52.4458 -52.4387 -52.4372 -52.4367 -52.4209 -52.4184 -52.3943 -52.3939 -52.3896 -52.3849 -52.3754 -52.3569 -52.3494 -52.3241 -52.3172 -52.3106 -52.3068 -52.3028 -52.2879 -52.2851 -52.2243 -52.2170 -52.2043 -52.1802 -52.1562 -52.1527 -52.1486 -52.1138 -52.0971 -52.0739 -52.0578 -52.0465 -51.8900 -51.8809 -51.8512 -51.7754 -51.3794 -51.2181 -51.1141 -23.8081 -22.2189 -22.0421 -21.9784 -21.9007 -21.8152 -21.7191 -21.5678 -21.5043 -21.4646 -21.3961 -21.2804 -21.2166 -21.0851 -20.9856 -17.5971 -17.3782 -17.3486 -17.2872 -17.2621 -17.1611 -17.1186 -17.1113 -17.0781 -16.9807 -16.9621 -16.9297 -16.9043 -16.8685 -16.8488 -16.8354 -16.7679 -16.6941 -16.6881 -16.6603 -16.6237 -16.5677 -16.5503 -16.5322 -16.5085 -16.4658 -16.4592 -16.4344 -16.4216 -16.3818 -16.3718 -16.3530 -10.6619 -9.9790 -9.6577 -9.4764 -9.4655 -9.3485 -9.3159 -9.1733 -9.1438 -9.1133 -9.0174 -8.9545 -8.8097 -8.6255 -8.5062 -7.5458 -7.4351 -7.3678 -7.3295 -7.3115 -7.2332 -7.1762 -7.0442 -7.0303 -6.9536 -6.9145 -6.9098 -6.8872 -6.8742 -6.8718 -6.8492 -6.7940 -6.7709 -6.7437 -6.7191 -6.7074 -6.6653 -6.6486 -6.6337 -6.5827 -6.5786 -6.5759 -6.5563 -6.5246 -6.4960 -6.4685 -6.4440 -6.3757 -6.3602 -6.3259 -6.3018 -6.3008 -6.2930 -6.2341 -6.2005 -6.1918 -6.1639 -6.1510 -6.0484 -6.0274 -6.0061 -5.9770 -5.9739 -5.9127 -5.8690 -5.8010 -5.7572 -5.7471 -5.6972 -5.6624 -5.6057 -5.5907 -5.5027 -5.4841 -5.3821 -5.3475 -5.3392 -5.3316 -5.3216 -5.3087 -5.1920 -5.1362 -5.1153 -5.1110 -5.0755 -5.0688 -5.0512 -5.0361 -5.0062 -4.9684 -4.9427 -4.9351 -4.9188 -4.9110 -4.9033 -4.8944 -4.8752 -4.8604 -4.8438 -4.8244 -4.8174 -4.8064 -4.7906 -4.7758 -4.7466 -4.7152 -4.6889 -4.6686 -4.6638 -4.6376 -4.6195 -4.5942 -4.5819 -4.5499 -4.5100 -4.5059 -4.4786 -4.4708 -4.4594 -4.4482 -4.4369 -4.3979 -4.3830 -4.3664 -4.3586 -4.3419 -4.3321 -4.3094 -4.2899 -4.2658 -4.2553 -4.2389 -4.2012 -4.1777 -4.1344 -4.1108 -4.0639 -4.0310 -4.0020 -3.9877 -3.9683 -3.4619 -3.4485 -3.4143 -3.3590 -3.3205 -3.2780 -3.2494 -3.2203 -3.1913 -3.1594 -3.1508 -3.1295 -3.1068 -3.0663 -3.0217 -2.9752 -2.9328 -2.8831 -2.8666 -2.8185 -2.7899 -2.7657 -2.7358 -2.7143 -2.6669 -2.6555 -2.6388 -2.5766 -2.5594 -2.5297 -2.5189 -2.4906 -2.4551 -2.4126 -2.3948 -2.3897 -2.3494 -2.3268 -2.2729 -2.2101 -2.1705 -2.1386 -1.9131 -1.8338 -1.7053 -1.6015 -1.5542 -1.5105 -1.4738 -1.4037 -1.3135 -1.2695 -1.1682 -1.1289 -1.0252 -0.7741 -0.6867 -0.6186 -0.3907 -0.2690 -0.2379 -0.2102 -0.1776 -0.1589 -0.1358 -0.1137 -0.0997 -0.0815 -0.0458 -0.0353 -0.0072 0.0197 0.0310 0.0404 0.0629 0.0766 0.0922 0.1302 0.1471 0.1619 0.1706 0.1996 0.2006 0.2242 0.2308 0.2526 0.2544 0.2717 0.3016 0.3191 0.3254 0.3397 0.3892 0.3996 0.4168 0.4378 0.4521 0.4879 0.4958 0.5088 0.5364 0.5560 0.5734 0.6064 0.6268 0.6301 0.6520 0.6720 0.6758 0.7233 0.7458 0.7767 0.7918 0.7929 0.8322 0.8628 0.8955 0.9084 0.9137 0.9272 0.9400 0.9500 0.9821 0.9867 0.9949 1.0072 1.0334 1.0562 1.0795 1.0984 1.1163 1.1488 1.1712 1.1906 1.1955 1.2136 1.2402 1.2499 1.2649 1.2876 1.3036 1.3176 1.3383 1.3559 1.3639 1.3800 1.3846 1.3966 1.4109 1.4217 1.4362 1.4614 1.4755 1.5059 1.5108 1.5269 1.5400 1.5520 1.5730 1.5851 1.6096 1.6291 1.6389 1.6472 1.6622 1.6702 1.6862 1.7125 1.7143 1.7313 1.7439 1.7628 1.7939 1.8188 1.8393 1.8453 1.8758 1.8917 1.8965 1.9303 1.9588 1.9641 1.9726 1.9995 1.9999 2.0064 2.0429 2.0690 2.1002 2.1164 2.1305 2.1587 2.1728 2.1854 2.2156 2.2453 2.2863 2.3204 2.3857 2.4001 2.4253 2.4501 2.4822 2.5060 2.5462 2.5659 2.5993 2.6564 2.7146 2.7642 2.7938 2.8688 2.8864 2.9720 2.9949 3.0123 3.0550 3.0880 3.1494 3.1922 3.2291 3.2717 3.2835 3.3091 3.3479 3.3757 3.3872 3.4155 3.4389 3.4824 3.5161 3.5397 3.5648 3.5887 3.6006 3.6286 3.6765 3.6954 3.7090 3.7388 3.7803 3.8038 3.8219 3.8995 3.9167 3.9793 4.0340 4.0730 4.0904 4.1033 4.1483 4.1761 4.2001 4.2450 4.2788 4.3144 4.3605 4.3782 4.4195 4.4327 4.4472 4.4795 4.5016 4.5202 4.5509 4.6153 4.6218 4.6409 4.6719 4.6808 4.7105 4.7468 4.7666 4.7816 4.8453 4.8758 4.9012 4.9513 4.9707 5.0360 5.0973</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="580">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="297"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">-0.039482 -0.052669 -0.281741 0.044297 -0.045409 -0.323619 -0.117858 -0.164747 -0.015697 -0.164399 0.225712 -0.602727 0.028550 -0.029723 -0.334307 0.029200 0.018884 -0.306198 -0.027294 -0.010015 0.013811 0.005027 -0.038825 0.018515 0.015855 -0.032558 -0.289938 -0.052131 0.029521 -0.350641 0.002911 -0.024064 0.027775 -0.046000 -0.048470 0.058140 -0.068010 0.054527 -0.302914 -0.003356 -0.103559 -0.342627 -0.008670 0.015010 0.021735 0.001738 -0.033049 0.018641 0.049201 0.041903 -0.342228 0.121646 0.063682 -0.320859 -0.018622 0.035051 -0.003214 0.056034 -0.044109 -0.030961 0.025861 -0.032772 -0.302170 0.094445 0.037088 -0.303045 -0.023020 0.164373 0.056456 0.162425 0.113738 0.009131 -0.053613 -0.020309 -0.302626 -0.048105 -0.004798 -0.406396 -0.026874 -0.017201 0.003632 -0.010214 -0.016568 -0.005964 -0.013299 0.046240 -0.256545 -0.025870 0.077283 -0.429880 0.050494 0.010716 -0.118689 0.004141 -0.074067 0.031170 -0.036569 -0.031700 0.027119 0.060426 -0.073887 0.104448 -0.017053 0.011243 -0.051388 -0.072136 -0.029644 0.005755 -0.302466 0.178858 0.876302 0.015427 -0.052161 -0.159085 0.048609 0.111317 0.375483 -0.033188 0.037340 -0.162675 -0.048245 0.016970 0.513785 0.022107 -0.084207 -0.177289 0.071468 0.010501 0.506740 -0.046946 0.094468 -0.170655 0.043549 0.028337 0.557446 0.015041 -0.011812 -0.189103 0.056265 -0.001123 0.546137 -0.072579 0.015251 -0.200770 -0.052246 0.092057 0.510994 0.149177 -0.036383 -0.158736 0.118003 -0.051642 0.499449 -0.099973 0.007893 -0.169785 -0.041553 0.017702 0.567263 0.065104 -0.053730 -0.137452 0.125721 -0.115441 0.511430 -0.154076 -0.090044 -0.128656 -0.328682 -0.058488 0.367516 0.038900 -0.051576 -0.186093 0.126453 0.103215 0.276996 -0.163470 0.002299 -0.163098 -0.044456 -0.002806 0.626964 0.069903 -0.027165 -0.097121 0.134294 0.044264 0.520834 -0.106448 0.015101 -0.163303 -0.035633 0.035698 0.476000 0.027848 0.050770 -0.175359 0.114328 -0.023940 0.477522 -0.085681 0.025631 -0.148065 -0.040857 0.032942 0.546774 0.014530 -0.019621 0.009370 -0.007227 -0.010964 0.017855 -0.003772 -0.126033 0.040480 -0.022383 -0.003684 -0.012267 -0.014045 0.008097 -0.011739 0.004148 -0.003540 -0.003283 -0.170012 0.046668 -0.046966 0.002093 -0.007222 0.003688 0.016009 -0.022476 0.025529 0.000248 0.001718 0.005962 -0.000348 -0.000816 -0.009149 0.011772 0.007474 -0.001420 -0.017634 -0.018135 -0.015282 -0.020056 -0.006323 0.013044 0.036456 0.039954 -0.032285 0.034976 0.129721 -0.016841 -0.333211 0.093613 -0.222711 0.016333 -0.038177 -0.085041 -0.012865 -0.005373 -0.010536 -0.010860 -0.029224 -0.015871 -0.240383 0.779604 -0.224698 -0.014154 -0.054440 0.001293 0.037364 -0.104554 -0.053167 -0.025225 0.106778 -0.020501 -0.016814 -0.013306 -0.014525 0.115638 0.064576 -0.045935 0.008604 -0.058928 -0.012913 0.022969 0.038345 0.018966 0.219609 -0.070455 -2.147496 0.902867 -1.000196 2.324093 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="99">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="99">0.024 0.026 0.003 0.014 0.024 0.026 0.001 0.015 0.024 0.026 0.018 0.013 0.024 0.026 0.008 0.012 0.024 0.026 0.009 0.006 0.024 0.027 0.001 0.025 0.024 0.026 0.012 0.023 0.024 0.026 0.010 0.015 0.051 0.023 0.012 0.003 -0.004 0.008 0.008 0.007 0.008 0.008 0.008 0.008 0.008 0.008 0.007 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 0.004 0.005 0.006 0.004 0.006 0.005 0.004 0.003 0.004 0.003 0.003 0.004 0.005 0.005 0.005 0.012 0.006 0.003 0.005 0.007 0.003 0.005 0.006 0.004 0.006 0.004 -0.003 -0.016</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="99">0.020 0.022 0.001 -0.005 0.020 0.022 0.000 0.005 0.020 0.022 -0.000 0.009 0.020 0.022 0.008 0.006 0.020 0.022 -0.005 0.006 0.020 0.022 -0.006 -0.030 0.020 0.022 0.012 -0.004 0.020 0.022 0.005 -0.004 0.010 0.042 -0.016 -0.003 -0.018 0.077 0.062 0.075 0.071 0.076 0.064 0.076 0.056 0.076 0.065 0.077 0.067 0.079 0.066 0.077 0.065 0.076 0.065 0.077 0.057 0.078 0.067 0.077 0.063 0.076 0.063 0.076 0.064 0.077 0.064 0.076 0.068 0.001 0.001 0.001 0.002 0.002 0.001 0.001 0.002 0.001 0.001 0.002 0.001 0.001 0.001 0.063 0.056 0.026 0.086 0.069 0.054 0.044 0.031 0.038 0.031 0.058 0.018 0.044 0.046 -0.236 -0.171</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="99">3.469 3.586 3.461 3.347 3.443 3.587 3.426 3.347 3.467 3.583 3.331 3.560 3.417 3.583 3.455 3.453 3.411 3.586 3.461 3.322 3.449 3.587 3.138 3.057 3.427 3.584 3.468 3.375 3.475 3.582 3.473 3.506 3.492 3.642 3.360 3.072 2.840 0.002 0.002 0.001 0.003 0.002 0.002 0.001 0.003 0.002 0.001 0.001 0.003 0.002 0.001 0.001 0.003 0.002 0.002 0.001 0.003 0.002 0.002 0.001 0.003 0.002 0.002 0.001 0.003 0.002 0.002 0.001 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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="99">3.514 3.634 3.465 3.356 3.487 3.636 3.428 3.367 3.510 3.631 3.349 3.581 3.461 3.631 3.471 3.471 3.454 3.635 3.465 3.333 3.493 3.636 3.134 3.052 3.471 3.632 3.493 3.394 3.520 3.631 3.489 3.517 3.553 3.707 3.356 3.072 2.818 0.087 0.072 0.083 0.082 0.086 0.074 0.085 0.066 0.086 0.074 0.086 0.079 0.089 0.077 0.086 0.076 0.086 0.075 0.085 0.069 0.089 0.080 0.086 0.073 0.085 0.072 0.085 0.075 0.087 0.073 0.085 0.078 0.005 0.006 0.005 0.007 0.007 0.006 0.007 0.006 0.005 0.004 0.005 0.004 0.004 0.006 0.068 0.062 0.031 0.099 0.075 0.057 0.050 0.038 0.041 0.036 0.063 0.022 0.050 0.051 -0.238 -0.188</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.046</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.879</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">126.885</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">130.810</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.47247666</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.47247666</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-460.47247666</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.5031</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6055073E-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"
                        id="a64"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="7.40449836"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="9.25562295"
                        yFract="0.6250"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="11.7564093"
                        xFract="0.91639555"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="10.66727193"
                        xFract="0.83149882"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="Br"
                        id="a68"
                        x3="8.54916727"
                        xFract="0.66639555"
                        y3="11.10674754"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Br"
                        id="a69"
                        x3="7.46002989"
                        xFract="0.58149882"
                        y3="12.95787213"
                        yFract="0.8750"
                        z3="3.00635504"
                        zFract="0.12378937"/>
                  <atom elementType="H"
                        id="a70"
                        x3="4.66529828"
                        xFract="0.36365343"
                        y3="3.07580318"
                        yFract="0.20769828"
                        z3="5.660753"
                        zFract="0.23308659"/>
                  <atom elementType="H"
                        id="a71"
                        x3="10.59821162"
                        xFract="0.82611567"
                        y3="14.07329479"
                        yFract="0.95032061"
                        z3="8.48903464"
                        zFract="0.34954363"/>
                  <atom elementType="H"
                        id="a72"
                        x3="4.65177034"
                        xFract="0.36259895"
                        y3="13.69769788"
                        yFract="0.92495786"
                        z3="4.99109461"
                        zFract="0.2055128"/>
                  <atom elementType="H"
                        id="a73"
                        x3="2.51346965"
                        xFract="0.19592142"
                        y3="9.27478126"
                        yFract="0.62629369"
                        z3="4.64359409"
                        zFract="0.19120416"/>
                  <atom elementType="H"
                        id="a74"
                        x3="0.98647932"
                        xFract="0.07689467"
                        y3="1.08045946"
                        yFract="0.07295967"
                        z3="6.76459377"
                        zFract="0.27853823"/>
                  <atom elementType="H"
                        id="a75"
                        x3="9.9966411"
                        xFract="0.7792241"
                        y3="8.27458544"
                        yFract="0.55875395"
                        z3="7.03030793"
                        zFract="0.28947924"/>
                  <atom elementType="H"
                        id="a76"
                        x3="4.55744159"
                        xFract="0.35524615"
                        y3="0.16113419"
                        yFract="0.01088083"
                        z3="8.7185394"
                        zFract="0.35899369"/>
                  <atom elementType="H"
                        id="a77"
                        x3="0.77690967"
                        xFract="0.06055901"
                        y3="5.36794295"
                        yFract="0.3624785"
                        z3="5.43202092"
                        zFract="0.22366834"/>
                  <atom elementType="H"
                        id="a78"
                        x3="8.44237682"
                        xFract="0.65807138"
                        y3="8.72335467"
                        yFract="0.58905778"
                        z3="5.51294741"
                        zFract="0.22700056"/>
                  <atom elementType="H"
                        id="a79"
                        x3="0.06423662"
                        xFract="0.00500715"
                        y3="14.62609865"
                        yFract="0.98764953"
                        z3="5.2439993"
                        zFract="0.21592638"/>
                  <atom elementType="H"
                        id="a80"
                        x3="9.84486139"
                        xFract="0.76739308"
                        y3="5.81808995"
                        yFract="0.39287536"
                        z3="4.91534442"
                        zFract="0.20239372"/>
                  <atom elementType="H"
                        id="a81"
                        x3="12.52950734"
                        xFract="0.97665745"
                        y3="10.81958649"
                        yFract="0.73060901"
                        z3="5.13089606"
                        zFract="0.21126925"/>
                  <atom elementType="H"
                        id="a82"
                        x3="3.08115538"
                        xFract="0.24017172"
                        y3="5.88020682"
                        yFract="0.3970699"
                        z3="5.32889613"
                        zFract="0.21942209"/>
                  <atom elementType="H"
                        id="a83"
                        x3="7.2850415"
                        xFract="0.56785873"
                        y3="0.02092017"
                        yFract="0.00141267"
                        z3="5.21128943"
                        zFract="0.21457952"/>
                  <atom elementType="O"
                        id="a84"
                        x3="4.44739989"
                        xFract="0.34666856"
                        y3="3.27426893"
                        yFract="0.22109998"
                        z3="6.59617268"
                        zFract="0.27160334"/>
                  <atom elementType="O"
                        id="a85"
                        x3="10.04596282"
                        xFract="0.78306865"
                        y3="14.54934617"
                        yFract="0.9824667"
                        z3="7.84373596"
                        zFract="0.32297287"/>
                  <atom elementType="O"
                        id="a86"
                        x3="4.62967122"
                        xFract="0.36087635"
                        y3="13.14582728"
                        yFract="0.88769196"
                        z3="5.7994594"
                        zFract="0.23879795"/>
                  <atom elementType="O"
                        id="a87"
                        x3="3.07770747"
                        xFract="0.23990296"
                        y3="9.44993254"
                        yFract="0.63812105"
                        z3="5.42693862"
                        zFract="0.22345907"/>
                  <atom elementType="O"
                        id="a88"
                        x3="1.39697971"
                        xFract="0.1088926"
                        y3="1.9654381"
                        yFract="0.13271919"
                        z3="6.96157743"
                        zFract="0.2866492"/>
                  <atom elementType="O"
                        id="a89"
                        x3="10.9166222"
                        xFract="0.85093533"
                        y3="7.98937959"
                        yFract="0.53949499"
                        z3="7.24937462"
                        zFract="0.29849951"/>
                  <atom elementType="O"
                        id="a90"
                        x3="3.71867924"
                        xFract="0.28986581"
                        y3="0.170218"
                        yFract="0.01149423"
                        z3="8.22234911"
                        zFract="0.33856261"/>
                  <atom elementType="O"
                        id="a91"
                        x3="0.59477644"
                        xFract="0.04636199"
                        y3="5.33808353"
                        yFract="0.3604622"
                        z3="6.40461251"
                        zFract="0.26371567"/>
                  <atom elementType="O"
                        id="a92"
                        x3="8.25326317"
                        xFract="0.64333024"
                        y3="8.8286006"
                        yFract="0.59616467"
                        z3="6.47008206"
                        zFract="0.26641144"/>
                  <atom elementType="O"
                        id="a93"
                        x3="12.75290879"
                        xFract="0.99407128"
                        y3="14.47570118"
                        yFract="0.97749371"
                        z3="6.20382513"
                        zFract="0.25544807"/>
                  <atom elementType="O"
                        id="a94"
                        x3="9.7961454"
                        xFract="0.76359574"
                        y3="5.50751791"
                        yFract="0.37190351"
                        z3="5.84552293"
                        zFract="0.24069466"/>
                  <atom elementType="O"
                        id="a95"
                        x3="12.40934565"
                        xFract="0.96729102"
                        y3="10.98701305"
                        yFract="0.74191475"
                        z3="6.09267366"
                        zFract="0.25087131"/>
                  <atom elementType="O"
                        id="a96"
                        x3="3.32192587"
                        xFract="0.25893944"
                        y3="6.22951252"
                        yFract="0.4206573"
                        z3="6.21066196"
                        zFract="0.25572959"/>
                  <atom elementType="O"
                        id="a97"
                        x3="7.63389217"
                        xFract="0.59505114"
                        y3="0.22644295"
                        yFract="0.0152909"
                        z3="6.09971176"
                        zFract="0.25116111"/>
                  <atom elementType="O"
                        id="a98"
                        x3="6.83466294"
                        xFract="0.53275235"
                        y3="11.21838399"
                        yFract="0.75753842"
                        z3="9.63191855"
                        zFract="0.3966029"/>
                  <atom elementType="C"
                        id="a99"
                        x3="6.52145529"
                        xFract="0.50833826"
                        y3="11.49511537"
                        yFract="0.77622513"
                        z3="8.49256244"
                        zFract="0.34968889"/>
               </atomArray>
               <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"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a6 a53" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a96" order="S"/>
                  <bond atomRefs2="a7 a84" order="S"/>
                  <bond atomRefs2="a8 a94" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a9 a48" order="S"/>
                  <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 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a94" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a13 a64" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a14 a50" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a94" order="S"/>
                  <bond atomRefs2="a15 a89" order="S"/>
                  <bond atomRefs2="a17 a55" order="S"/>
                  <bond atomRefs2="a17 a60" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a17 a56" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a65" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a87" order="S"/>
                  <bond atomRefs2="a19 a96" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a92" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a69" order="S"/>
                  <bond atomRefs2="a22 a65" order="S"/>
                  <bond atomRefs2="a23 a86" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a87" order="S"/>
                  <bond atomRefs2="a24 a99" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a27 a89" order="S"/>
                  <bond atomRefs2="a27 a95" order="S"/>
                  <bond atomRefs2="a28 a96" 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 a85" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a33 a97" order="S"/>
                  <bond atomRefs2="a34 a88" order="S"/>
                  <bond atomRefs2="a34 a90" order="S"/>
                  <bond atomRefs2="a34 a84" order="S"/>
                  <bond atomRefs2="a35 a92" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a95" order="S"/>
                  <bond atomRefs2="a37 a99" order="S"/>
                  <bond atomRefs2="a37 a86" order="S"/>
                  <bond atomRefs2="a70 a84" order="S"/>
                  <bond atomRefs2="a71 a85" order="S"/>
                  <bond atomRefs2="a72 a86" order="S"/>
                  <bond atomRefs2="a73 a87" order="S"/>
                  <bond atomRefs2="a74 a88" order="S"/>
                  <bond atomRefs2="a75 a89" order="S"/>
                  <bond atomRefs2="a76 a90" order="S"/>
                  <bond atomRefs2="a77 a91" order="S"/>
                  <bond atomRefs2="a78 a92" order="S"/>
                  <bond atomRefs2="a80 a94" order="S"/>
                  <bond atomRefs2="a81 a95" order="S"/>
                  <bond atomRefs2="a82 a96" order="S"/>
                  <bond atomRefs2="a83 a97" order="S"/>
                  <bond atomRefs2="a98 a99" order="S"/>
               </bondArray>
               <formula concise="CH14Br32Fe37O15">
                  <atomArray count="1 14 32 37 15" elementType="C H Br Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4875.194699999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
