<?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="9.26664529"
                        xFract="0.72232195"
                        y3="2.85619328"
                        yFract="0.19286879"
                        z3="8.98464308"
                        zFract="0.36995075"/>
                  <atom elementType="C"
                        id="a99"
                        x3="9.2639385"
                        xFract="0.72211096"
                        y3="2.83642119"
                        yFract="0.19153365"
                        z3="7.76263161"
                        zFract="0.31963333"/>
               </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 a52" order="S"/>
                  <bond atomRefs2="a6 a53" 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 a94" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a99" order="S"/>
                  <bond atomRefs2="a13 a64" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a13 a53" 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 a64" order="S"/>
                  <bond atomRefs2="a18 a65" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a87" order="S"/>
                  <bond atomRefs2="a19 a96" 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 a37" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a50" 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 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 a99" 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 a36" order="S"/>
                  <bond atomRefs2="a35 a92" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a95" 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">-58.6833 -58.6630 -58.6219 -58.6071 -58.3961 -58.3195 -58.2433 -58.2170 -58.1568 -57.9993 -57.9830 -57.9053 -57.8204 -57.6660 -57.6470 -57.6353 -57.6182 -57.6114 -57.5519 -57.4033 -57.3964 -57.3266 -57.3213 -57.3149 -57.2839 -57.2342 -57.1563 -57.0304 -57.0198 -57.0184 -56.9895 -56.9734 -56.9616 -56.9547 -56.9407 -56.9376 -56.9235 -56.9153 -56.8875 -56.8540 -56.8353 -56.8204 -56.7719 -56.7630 -56.7204 -56.6700 -56.6700 -56.6579 -56.6381 -56.6110 -56.5839 -56.5234 -56.5181 -56.5145 -56.4957 -56.4891 -56.4482 -56.4376 -56.4168 -56.4108 -56.3922 -56.3778 -56.3598 -56.3416 -56.3391 -56.3002 -56.2977 -56.2961 -56.2908 -56.2844 -56.2766 -56.2342 -56.2185 -56.2149 -56.2102 -56.1931 -56.1880 -56.1676 -56.1572 -56.1464 -56.1388 -56.1067 -56.0744 -56.0715 -56.0653 -56.0526 -56.0413 -56.0172 -55.9808 -55.9726 -55.9303 -55.9143 -55.9064 -55.8160 -55.6741 -55.6305 -55.6198 -55.6059 -55.5792 -55.5695 -55.5343 -55.4835 -55.4551 -55.3946 -55.3468 -55.2099 -55.1146 -55.0549 -55.0091 -54.7041 -54.4707 -23.3977 -22.4492 -22.2694 -22.0658 -22.0410 -21.9724 -21.7926 -21.7749 -21.7087 -21.6554 -21.5068 -21.4834 -21.3279 -21.3175 -21.1418 -17.6801 -17.4729 -17.4420 -17.3760 -17.3455 -17.2475 -17.2120 -17.2057 -17.1745 -17.0851 -17.0617 -17.0298 -16.9874 -16.9691 -16.9482 -16.9135 -16.8765 -16.8157 -16.7953 -16.7488 -16.7241 -16.6852 -16.6689 -16.6297 -16.6283 -16.6026 -16.5577 -16.5551 -16.5352 -16.4916 -16.4881 -16.4806 -10.6620 -10.4129 -10.0608 -10.0242 -9.9217 -9.7874 -9.7047 -9.6361 -9.5026 -9.4944 -9.4669 -9.2891 -9.2369 -8.9757 -8.8392 -8.5039 -8.2931 -8.1469 -8.1028 -8.0601 -8.0101 -7.9975 -7.9771 -7.9758 -7.9261 -7.9006 -7.8843 -7.8692 -7.8597 -7.8494 -7.8270 -7.8174 -7.7997 -7.7782 -7.7734 -7.7548 -7.7051 -7.6803 -7.6547 -7.6394 -7.6238 -7.6152 -7.6014 -7.5938 -7.5722 -7.5611 -7.5427 -7.5381 -7.5276 -7.5006 -7.4896 -7.4597 -7.4522 -7.4446 -7.4251 -7.4063 -7.3748 -7.3586 -7.3391 -7.3209 -7.3173 -7.3081 -7.2872 -7.2688 -7.2614 -7.2533 -7.2436 -7.2332 -7.2170 -7.2082 -7.1984 -7.1862 -7.1706 -7.1659 -7.1503 -7.1406 -7.1257 -7.1148 -7.0949 -7.0692 -7.0671 -7.0530 -7.0422 -7.0115 -6.9998 -6.9910 -6.9645 -6.9506 -6.9397 -6.9162 -6.9098 -6.8936 -6.8805 -6.8674 -6.8441 -6.8340 -6.8269 -6.8129 -6.7999 -6.7954 -6.7814 -6.7688 -6.7631 -6.7416 -6.7301 -6.7014 -6.6997 -6.6943 -6.6734 -6.6615 -6.6458 -6.6441 -6.6329 -6.6243 -6.6090 -6.6067 -6.5978 -6.5843 -6.5580 -6.5460 -6.5368 -6.5013 -6.4860 -6.4648 -6.4398 -6.4362 -6.4327 -6.4017 -6.3934 -6.3771 -6.3400 -6.3304 -6.3046 -6.2751 -6.2510 -6.2289 -6.2080 -6.1972 -6.1662 -6.1276 -6.1206 -6.1123 -6.1032 -6.1013 -6.0899 -6.0731 -6.0610 -6.0486 -6.0244 -6.0125 -5.9930 -5.9839 -5.9695 -5.9374 -5.9342 -5.9230 -5.9011 -5.8722 -5.8666 -5.8514 -5.8403 -5.8204 -5.8150 -5.7996 -5.7805 -5.7686 -5.7665 -5.7391 -5.7240 -5.7033 -5.6793 -5.6339 -5.6193 -5.6103 -5.6037 -5.5736 -5.5731 -5.5529 -5.5507 -5.5357 -5.5193 -5.5145 -5.4964 -5.4805 -5.4653 -5.4494 -5.4347 -5.4278 -5.4258 -5.3961 -5.3712 -5.3553 -5.3423 -5.3291 -5.3179 -5.3165 -5.3117 -5.2898 -5.2718 -5.2475 -5.2077 -5.1918 -5.1826 -5.1708 -5.1587 -5.1474 -5.1322 -5.1256 -5.1018 -5.0940 -5.0752 -5.0614 -5.0402 -5.0261 -4.9985 -4.9934 -4.9701 -4.9542 -4.9486 -4.9395 -4.9291 -4.9138 -4.9021 -4.8843 -4.8594 -4.8526 -4.8377 -4.8108 -4.7935 -4.7846 -4.7666 -4.7623 -4.7571 -4.7497 -4.7331 -4.7224 -4.7096 -4.7005 -4.6795 -4.6666 -4.6506 -4.6399 -4.6220 -4.6070 -4.5994 -4.5775 -4.5655 -4.5401 -4.5269 -4.5169 -4.4988 -4.4772 -4.4729 -4.4480 -4.4182 -4.4109 -4.3821 -4.3762 -4.3610 -4.3380 -4.3203 -4.3191 -4.2951 -4.2872 -4.2578 -4.2483 -4.2262 -4.2128 -4.2012 -4.1798 -4.1634 -4.1410 -4.1303 -4.0895 -4.0497 -4.0325 -4.0000 -3.9931 -3.9779 -3.9634 -3.9409 -3.9201 -3.9015 -3.8589 -3.8374 -3.8021 -3.7661 -3.7162 -3.6791 -3.6587 -3.6315 -3.6282 -3.6167 -3.5926 -3.5785 -3.5707 -3.5667 -3.5337 -3.5252 -3.4571 -3.4450 -3.4384 -3.4227 -3.4085 -3.3777 -3.3654 -3.3551 -3.3435 -3.3236 -3.3085 -3.2859 -3.2687 -3.2416 -3.2146 -3.2073 -3.1374 -3.1199 -3.1154 -3.0543 -3.0412 -3.0177 -3.0071 -2.9834 -2.9739 -2.9366 -2.8479 -2.8441 -2.6823 -2.6541 -2.5982 -2.2566 -2.0555 -1.8547 -1.1758 -0.4737 -0.2630 -0.0791 0.1366 0.2611 0.5241 0.7413 0.8489 0.8976 1.0792 1.1930 1.2554 1.3573 1.4139 1.5049 1.5190 1.6394 1.6777 1.7358 1.7928 2.0383 2.1295 2.1784 2.2801 2.3288 2.4062 2.4836 2.5228 2.5673 2.5940 2.6237 2.6319 2.6522 2.7100 2.7464 2.7585 2.7690 2.7738 2.8103 2.8428 2.8786 2.9409 3.0140 3.0577 3.0842 3.1026 3.2144 3.2546 3.3209 3.3500 3.3952 3.4797 3.5119 3.5392 3.5882 3.6558 3.6671 3.7018 3.7519 3.7892 3.8416 3.8509 3.8640 3.8980 3.9277 3.9522 3.9853 4.0160 4.0442 4.0591 4.0847 4.1027 4.1445 4.1684 4.2094 4.2511 4.2975 4.3165 4.3342 4.4082 4.4225 4.4388 4.4665 4.5257 4.5396 4.6593 4.6962 4.7259</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 0.92921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">-53.9129 -53.8933 -53.8525 -53.8430 -53.7056 -53.6333 -53.6156 -53.6085 -53.5643 -53.5508 -53.5462 -53.3450 -53.3148 -53.3081 -53.2957 -53.2830 -53.2622 -53.2532 -53.2478 -53.2422 -53.2418 -53.2408 -53.2387 -53.2059 -53.1931 -53.1698 -53.1619 -53.1505 -53.1473 -53.1455 -53.1095 -53.0658 -53.0482 -53.0406 -53.0220 -53.0198 -53.0192 -53.0091 -52.9639 -52.9568 -52.9485 -52.9404 -52.9299 -52.9175 -52.8831 -52.8675 -52.8468 -52.8246 -52.8133 -52.7640 -52.7535 -52.7508 -52.7357 -52.7086 -52.6711 -52.6558 -52.6497 -52.6463 -52.6448 -52.6426 -52.6365 -52.6343 -52.6319 -52.6253 -52.6206 -52.6138 -52.6051 -52.5943 -52.5896 -52.5811 -52.5803 -52.5782 -52.5360 -52.5111 -52.5089 -52.4982 -52.4852 -52.4595 -52.4525 -52.4486 -52.4453 -52.4415 -52.4349 -52.3889 -52.3848 -52.3816 -52.3725 -52.3597 -52.3591 -52.3414 -52.2755 -52.2434 -52.2070 -52.2067 -52.1893 -52.1863 -52.1604 -52.1409 -52.0726 -52.0337 -52.0278 -52.0128 -51.9411 -51.9145 -51.8473 -51.8384 -51.8202 -51.7283 -51.4250 -51.2665 -51.1743 -23.5870 -22.3162 -22.1225 -21.9755 -21.8990 -21.7701 -21.6659 -21.6317 -21.5532 -21.4892 -21.3500 -21.3251 -21.2057 -21.1599 -20.9703 -17.5761 -17.3693 -17.3396 -17.2701 -17.2438 -17.1422 -17.1054 -17.0987 -17.0689 -16.9721 -16.9505 -16.9175 -16.8750 -16.8564 -16.8313 -16.8109 -16.7605 -16.6922 -16.6745 -16.6283 -16.6028 -16.5548 -16.5391 -16.5008 -16.4989 -16.4654 -16.4220 -16.4202 -16.4029 -16.3614 -16.3561 -16.3496 -10.6603 -9.9362 -9.7258 -9.5840 -9.5700 -9.3348 -9.2779 -9.1458 -9.1188 -9.1098 -9.0975 -8.9093 -8.8078 -8.5432 -8.5158 -7.5630 -7.4492 -7.3923 -7.3364 -7.2940 -7.1898 -7.1639 -7.0521 -7.0182 -6.9575 -6.9372 -6.8930 -6.8670 -6.8610 -6.8454 -6.8338 -6.7744 -6.7659 -6.7244 -6.7031 -6.6799 -6.6584 -6.6328 -6.6194 -6.5819 -6.5709 -6.5559 -6.5521 -6.5188 -6.4993 -6.4905 -6.4284 -6.3753 -6.3698 -6.3442 -6.3292 -6.3023 -6.2920 -6.2613 -6.2228 -6.2059 -6.1836 -6.1509 -6.1308 -6.0325 -6.0001 -5.9725 -5.9629 -5.8892 -5.8634 -5.7904 -5.7796 -5.7315 -5.6950 -5.6653 -5.6230 -5.5875 -5.5524 -5.4733 -5.3693 -5.3367 -5.3250 -5.3133 -5.3086 -5.2890 -5.1932 -5.1418 -5.1138 -5.1079 -5.0690 -5.0513 -5.0242 -5.0119 -5.0070 -4.9688 -4.9339 -4.9128 -4.9097 -4.8961 -4.8837 -4.8728 -4.8619 -4.8510 -4.8322 -4.8137 -4.8067 -4.7913 -4.7887 -4.7618 -4.7454 -4.7349 -4.6865 -4.6797 -4.6468 -4.6242 -4.6034 -4.5791 -4.5475 -4.5354 -4.5200 -4.4861 -4.4735 -4.4691 -4.4424 -4.4158 -4.3936 -4.3822 -4.3591 -4.3444 -4.3380 -4.3193 -4.3113 -4.3033 -4.2746 -4.2596 -4.2439 -4.2265 -4.2113 -4.1816 -4.1295 -4.1079 -4.0896 -4.0738 -4.0187 -3.9996 -3.9823 -3.4544 -3.4172 -3.4000 -3.3179 -3.2636 -3.2438 -3.2189 -3.2058 -3.1837 -3.1738 -3.1292 -3.0656 -3.0540 -3.0115 -2.9892 -2.9665 -2.9455 -2.8628 -2.8392 -2.8010 -2.7839 -2.7703 -2.7619 -2.7607 -2.7077 -2.7011 -2.6609 -2.6516 -2.6403 -2.6058 -2.6011 -2.5540 -2.5248 -2.5109 -2.4359 -2.3576 -2.3248 -2.2761 -2.2185 -2.1717 -2.1083 -2.0036 -1.9847 -1.8308 -1.8052 -1.7655 -1.6370 -1.5481 -1.5028 -1.4242 -1.3885 -1.2476 -1.1761 -1.1280 -0.9489 -0.8660 -0.7464 -0.6175 -0.4574 -0.3837 -0.2392 -0.2243 -0.1683 -0.1669 -0.1526 -0.0723 -0.0721 -0.0420 -0.0390 -0.0193 0.0097 0.0182 0.0241 0.0389 0.0467 0.0979 0.0980 0.1606 0.1855 0.1898 0.2013 0.2150 0.2425 0.2596 0.2749 0.2820 0.2912 0.3239 0.3242 0.3432 0.3553 0.3752 0.3789 0.4136 0.4317 0.4752 0.4765 0.5064 0.5085 0.5367 0.5608 0.5729 0.5852 0.6246 0.6461 0.6559 0.6836 0.6877 0.6994 0.7331 0.7517 0.7734 0.7738 0.8300 0.8368 0.8426 0.8628 0.8641 0.8792 0.9101 0.9139 0.9226 0.9493 0.9533 0.9918 1.0018 1.0415 1.0568 1.0635 1.0968 1.0983 1.1247 1.1368 1.1602 1.1648 1.1669 1.1883 1.1917 1.2212 1.2557 1.3032 1.3036 1.3179 1.3261 1.3438 1.3558 1.3731 1.3835 1.3899 1.3972 1.4322 1.4428 1.4688 1.4861 1.5047 1.5327 1.5346 1.5584 1.5920 1.5956 1.5973 1.6089 1.6195 1.6391 1.6406 1.6616 1.6662 1.6780 1.6940 1.7131 1.7229 1.7543 1.7728 1.8114 1.8277 1.8555 1.8715 1.8752 1.8996 1.9066 1.9463 1.9516 1.9714 1.9995 1.9999 2.0271 2.0327 2.0488 2.0799 2.1095 2.1339 2.1526 2.1661 2.1944 2.2070 2.2686 2.3069 2.3406 2.3642 2.3776 2.4219 2.4370 2.4893 2.5084 2.5335 2.5738 2.5987 2.6520 2.7117 2.7252 2.7595 2.8034 2.8840 2.9228 2.9889 3.0246 3.0499 3.0762 3.1721 3.1816 3.2066 3.2762 3.2794 3.3344 3.3965 3.4186 3.4286 3.4366 3.4621 3.4753 3.4998 3.5209 3.5511 3.5815 3.5904 3.6080 3.6307 3.6921 3.7229 3.7720 3.7804 3.8108 3.8551 3.8774 3.8983 3.9317 3.9789 4.0580 4.0816 4.0923 4.1083 4.1733 4.1962 4.2504 4.2687 4.3057 4.3419 4.3732 4.4072 4.4398 4.4428 4.4810 4.4948 4.5051 4.5323 4.5724 4.5818 4.6497 4.6573 4.6924 4.7144 4.7425 4.7767 4.7983 4.8259 4.8710 4.9001 4.9301 4.9871 5.0435 5.0570</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 0.06815 0.00264 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">-0.116474 0.031649 -0.316501 0.071719 -0.069562 -0.318592 0.053168 -0.041046 0.033613 -0.075529 -0.024499 -0.006668 0.007645 -0.003274 -0.399396 0.019977 0.003043 -0.311106 0.015578 0.075939 0.019001 -0.162189 -0.005179 -0.037023 0.052157 -0.044035 -0.262143 -0.052218 0.052010 -0.333820 -0.405009 -0.351243 0.514806 0.013598 -0.191119 -0.005977 0.001311 0.015686 -0.291169 0.048251 -0.098408 -0.368326 -0.029921 0.259610 0.117535 0.348685 -0.080039 0.115269 0.004647 0.008922 -0.383268 0.073295 0.041485 -0.341055 0.039200 -0.013497 0.049806 -0.000466 -0.004982 -0.004919 -0.009503 -0.033568 -0.350135 0.076243 0.039788 -0.306761 -0.036531 -0.049350 0.020874 -0.054601 0.077034 0.027583 -0.007792 -0.008935 -0.253697 -0.025841 -0.020243 -0.368332 0.007170 0.053102 -0.013543 0.033513 0.070021 0.047556 0.023165 0.042866 -0.232458 -0.033306 0.061398 -0.394055 -0.035999 0.084117 -0.093042 0.140918 -0.010839 0.117893 0.156779 0.103210 0.365977 0.130563 -0.062185 0.053506 -0.068297 -0.001616 0.012114 0.006402 -0.006815 -0.017000 0.014669 -0.051403 -0.024906 0.097689 -0.027473 -0.188929 0.096624 0.078056 0.399699 0.000601 0.014176 -0.173184 -0.038066 0.023294 0.558054 0.016706 0.003223 -0.121964 0.093930 0.008822 0.555934 -0.070000 0.020568 -0.182173 0.070135 0.008015 0.634359 -0.041610 0.011719 -0.191931 0.018988 0.017025 0.562375 -0.122611 0.022224 -0.208248 0.020050 0.033382 0.549330 0.047516 -0.051594 -0.188957 0.011171 -0.047831 0.521252 -0.077859 -0.023300 -0.182073 -0.051163 -0.011474 0.577235 0.056610 0.040515 -0.150462 0.146874 -0.005217 0.554013 -0.036573 -0.013785 -0.133018 -0.229246 -0.037062 0.454450 0.025629 -0.052197 -0.154712 0.090571 0.097206 0.316755 -0.008413 -0.006662 -0.151342 0.001688 -0.035977 0.669945 0.001099 -0.001750 -0.177165 0.029500 0.000835 0.584254 -0.121483 -0.008700 -0.208334 -0.049908 0.056982 0.499586 -0.016277 0.021189 -0.215580 0.011599 0.005069 0.571802 -0.066832 0.031356 -0.172219 -0.081199 -0.009039 0.543406 0.047980 -0.023199 -0.022494 -0.006063 0.013145 -0.013314 0.003480 -0.002988 -0.022041 -0.012257 0.008577 -0.046001 -0.011258 -0.054114 -0.048971 -0.031141 -0.002162 -0.033325 -0.002574 0.009558 -0.016070 0.024823 0.022612 -0.068602 0.007018 0.000704 -0.027662 -0.002331 -0.009307 -0.027986 0.022793 0.019238 -0.067263 0.007334 0.001248 -0.028476 -0.019840 -0.002585 -0.045970 -0.057800 0.003806 0.027613 -0.044432 0.001954 0.000373 0.149386 0.065220 -0.109716 0.038450 0.003490 -0.011694 0.016869 -0.013254 -0.033312 -0.175144 0.136975 -0.054682 0.024418 -0.073100 -0.035072 0.000322 0.032308 -0.045644 -0.114277 -0.281417 -0.034046 0.030658 -0.009929 -0.021761 -0.057274 0.084435 -0.014010 0.019992 -0.006115 -0.043237 -0.042424 -0.017126 -0.015852 0.023110 -0.054567 -0.041681 -0.003814 -0.148113 -0.186251 -0.072465 0.051971 -2.121082 0.185743 0.233095 1.394429 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 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">0.025 0.026 0.004 0.013 0.024 0.026 0.009 0.013 0.024 0.026 0.013 0.016 0.024 0.025 0.008 -0.003 0.024 0.027 0.014 0.006 0.024 0.027 -0.002 0.031 0.024 0.025 0.010 0.025 0.025 0.025 0.002 0.010 0.008 0.025 0.013 0.014 0.026 0.008 0.008 0.008 0.008 0.008 0.008 0.007 0.008 0.008 0.008 0.008 0.008 0.008 0.009 0.008 0.009 0.008 0.009 0.007 0.008 0.008 0.010 0.007 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.008 0.004 0.004 0.005 0.003 0.006 0.004 0.006 0.004 0.004 0.003 0.003 0.003 0.003 0.004 0.005 0.006 0.009 0.010 0.005 0.003 0.006 0.005 0.002 0.005 0.005 0.006 0.006 0.001 -0.002 -0.015</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="99">0.020 0.022 0.002 -0.003 0.020 0.022 0.002 -0.001 0.020 0.021 -0.028 0.008 0.020 0.021 0.007 0.001 0.020 0.022 -0.002 0.009 0.020 0.022 -0.007 -0.024 0.020 0.021 0.013 -0.005 0.021 0.021 0.006 -0.007 -0.006 0.041 -0.004 -0.003 -0.006 0.079 0.064 0.074 0.069 0.074 0.065 0.074 0.057 0.077 0.066 0.078 0.060 0.077 0.064 0.079 0.066 0.078 0.066 0.072 0.057 0.078 0.066 0.073 0.062 0.076 0.060 0.078 0.064 0.077 0.062 0.075 0.069 0.001 0.001 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.055 0.058 0.049 0.080 0.064 0.055 0.046 0.029 0.038 0.035 0.036 0.019 0.046 0.032 -0.208 -0.166</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="99">3.474 3.587 3.508 3.335 3.458 3.588 3.406 3.166 3.487 3.556 3.310 3.565 3.453 3.549 3.453 3.440 3.439 3.588 3.449 3.324 3.469 3.587 3.156 3.321 3.475 3.530 3.465 3.374 3.498 3.537 3.441 3.479 2.996 3.642 3.385 3.114 3.369 0.002 0.002 0.001 0.002 0.002 0.002 0.001 0.003 0.002 0.002 0.002 0.003 0.002 0.001 0.002 0.003 0.002 0.002 0.001 0.003 0.002 0.003 0.001 0.002 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">3.519 3.635 3.515 3.345 3.502 3.637 3.417 3.177 3.532 3.603 3.294 3.589 3.498 3.596 3.469 3.439 3.483 3.637 3.461 3.339 3.513 3.636 3.147 3.328 3.519 3.577 3.487 3.394 3.543 3.584 3.449 3.482 2.998 3.708 3.393 3.125 3.389 0.089 0.074 0.083 0.079 0.084 0.075 0.082 0.068 0.086 0.075 0.087 0.071 0.086 0.074 0.088 0.078 0.088 0.077 0.081 0.068 0.088 0.078 0.082 0.072 0.085 0.069 0.087 0.074 0.087 0.072 0.084 0.080 0.005 0.005 0.006 0.005 0.007 0.006 0.007 0.006 0.005 0.004 0.004 0.004 0.004 0.005 0.060 0.063 0.058 0.090 0.069 0.058 0.051 0.034 0.040 0.039 0.041 0.025 0.052 0.033 -0.211 -0.181</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.024</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.848</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.036</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">130.908</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.23668368</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.23661151</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-460.23664759</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4567</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1087913E-02</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="8.50671488"
                        xFract="0.66308645"
                        y3="3.86322699"
                        yFract="0.26087027"
                        z3="8.69107192"
                        zFract="0.35786269"/>
                  <atom elementType="C"
                        id="a99"
                        x3="8.28472793"
                        xFract="0.64578287"
                        y3="3.54152802"
                        yFract="0.23914706"
                        z3="7.54103031"
                        zFract="0.3105087"/>
               </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 a52" order="S"/>
                  <bond atomRefs2="a6 a53" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a96" order="S"/>
                  <bond atomRefs2="a7 a84" order="S"/>
                  <bond atomRefs2="a8 a99" 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 a94" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a64" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a13 a53" 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 a64" order="S"/>
                  <bond atomRefs2="a18 a65" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a87" order="S"/>
                  <bond atomRefs2="a19 a96" 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 a37" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a50" 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 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 a99" 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 a36" order="S"/>
                  <bond atomRefs2="a35 a92" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a95" 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>
