<?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">2025-07-11T11:38:39.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932817</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816275786</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302564</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.82761668"
                        xFract="0.16666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518254"
                        xFract="0.05354681"
                        y3="2.81992915"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00000007"
                        xFract="0.16666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797747"
                        xFract="0.89391899"
                        y3="3.91781583"
                        yFract="0.30941282"
                        z3="8.49187549"
                        zFract="0.35432564"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.82761653"
                        xFract="0.16666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593936"
                        xFract="0.99088139"
                        y3="6.53272559"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.65523313"
                        xFract="0.16666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.45540004"
                        xFract="0.11494919"
                        y3="0.39016929"
                        yFract="0.03081395"
                        z3="8.89227236"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284988"
                        xFract="0.41666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68662983"
                        xFract="0.36698453"
                        y3="2.90815891"
                        yFract="0.22967431"
                        z3="8.60883441"
                        zFract="0.35920578"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.65523328"
                        xFract="0.41666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.47582811"
                        xFract="0.32077311"
                        y3="5.56711263"
                        yFract="0.43966743"
                        z3="8.10793077"
                        zFract="0.33830545"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.82761668"
                        xFract="0.41666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70917906"
                        xFract="0.38381413"
                        y3="8.49145105"
                        yFract="0.67061953"
                        z3="8.25163728"
                        zFract="0.34430164"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.00000007"
                        xFract="0.41666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05870838"
                        xFract="0.4942668"
                        y3="12.41522465"
                        yFract="0.98050287"
                        z3="8.26918037"
                        zFract="0.34503363"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808308"
                        xFract="0.66666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317"
                        xFract="0.51724267"
                        y3="2.71828111"
                        yFract="0.21467855"
                        z3="8.98044103"
                        zFract="0.37471116"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31046648"
                        xFract="0.66666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19345644"
                        xFract="0.55125774"
                        y3="4.96483001"
                        yFract="0.39210165"
                        z3="8.38528608"
                        zFract="0.34987817"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48284988"
                        xFract="0.66666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177293"
                        xFract="0.61383445"
                        y3="8.42306583"
                        yFract="0.66521875"
                        z3="8.17162458"
                        zFract="0.34096309"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.65523328"
                        xFract="0.66666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86304526"
                        xFract="0.64248098"
                        y3="11.31137601"
                        yFract="0.89332549"
                        z3="8.53742681"
                        zFract="0.35622628"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79331629"
                        xFract="0.91666667"
                        y3="1.05517489"
                        yFract="0.08333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186352"
                        xFract="0.80261489"
                        y3="1.04462559"
                        yFract="0.08250019"
                        z3="8.55541184"
                        zFract="0.35697671"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.96569969"
                        xFract="0.91666667"
                        y3="4.22069971"
                        yFract="0.33333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34052567"
                        xFract="0.78972619"
                        y3="5.55296856"
                        yFract="0.43855039"
                        z3="7.3043929"
                        zFract="0.30477763"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808308"
                        xFract="0.91666667"
                        y3="7.38622452"
                        yFract="0.58333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762208"
                        xFract="0.80404798"
                        y3="7.92986453"
                        yFract="0.62626776"
                        z3="7.95090164"
                        zFract="0.33175337"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31046648"
                        xFract="0.91666667"
                        y3="10.55174933"
                        yFract="0.83333333"
                        z3="3.41843141"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.34240443"
                        xFract="0.86187535"
                        y3="10.84093572"
                        yFract="0.85617207"
                        z3="8.77196704"
                        zFract="0.36601253"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="-1.521807"
                        xFract="0.19836888"
                        y3="7.65937993"
                        yFract="0.60490601"
                        z3="8.42220953"
                        zFract="0.35141881"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="-1.13237838"
                        xFract="0.32055935"
                        y3="10.0792455"
                        yFract="0.79601694"
                        z3="8.37798858"
                        zFract="0.34957368"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="-3.29971513"
                        xFract="0.13845644"
                        y3="9.22157263"
                        yFract="0.7282815"
                        z3="7.94497621"
                        zFract="0.33150613"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="-5.2154567"
                        xFract="0.0623463"
                        y3="10.61230607"
                        yFract="0.83811585"
                        z3="8.56494324"
                        zFract="0.35737441"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-3.06646425"
                        xFract="0.25025568"
                        y3="11.64879639"
                        yFract="0.91997355"
                        z3="8.14149606"
                        zFract="0.33970597"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="-0.00000007"
                        xFract="0.08333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-1.8276166"
                        xFract="0.0000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-1.82761668"
                        xFract="0.08333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="-3.6552332"
                        xFract="0.0000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="-3.65523328"
                        xFract="0.08333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="-5.48284981"
                        xFract="0.0000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="-5.48284988"
                        xFract="0.08333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="3.6552332"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="3.65523313"
                        xFract="0.33333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="1.8276166"
                        xFract="0.2500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="1.82761653"
                        xFract="0.33333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="-0.00000007"
                        xFract="0.33333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="-1.8276166"
                        xFract="0.2500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="-1.82761667"
                        xFract="0.33333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="7.31046641"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="7.31046634"
                        xFract="0.58333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="5.48284981"
                        xFract="0.5000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="5.48284973"
                        xFract="0.58333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="3.6552332"
                        xFract="0.5000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="3.65523313"
                        xFract="0.58333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="1.8276166"
                        xFract="0.5000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.82761653"
                        xFract="0.58333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="10.96569961"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.96569954"
                        xFract="0.83333333"
                        y3="2.11034992"
                        yFract="0.16666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a64"
                        x3="9.13808301"
                        xFract="0.7500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="9.13808294"
                        xFract="0.83333333"
                        y3="5.27587473"
                        yFract="0.41666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="7.31046641"
                        xFract="0.7500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="7.31046634"
                        xFract="0.83333333"
                        y3="8.44139954"
                        yFract="0.66666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a68"
                        x3="5.48284981"
                        xFract="0.7500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="1.99999993"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a69"
                        x3="5.48284973"
                        xFract="0.83333333"
                        y3="11.60692435"
                        yFract="0.91666667"
                        z3="4.83686265"
                        zFract="0.20181931"/>
                  <atom elementType="H"
                        id="a70"
                        x3="7.73277926"
                        xFract="0.92572973"
                        y3="10.04979687"
                        yFract="0.79369121"
                        z3="6.79850499"
                        zFract="0.28366933"/>
                  <atom elementType="H"
                        id="a71"
                        x3="-1.75830717"
                        xFract="0.08325436"
                        y3="5.15382729"
                        yFract="0.40702787"
                        z3="8.64806796"
                        zFract="0.36084281"/>
                  <atom elementType="H"
                        id="a72"
                        x3="13.13706487"
                        xFract="0.92498422"
                        y3="0.67042017"
                        yFract="0.052947"
                        z3="7.11705094"
                        zFract="0.29696074"/>
                  <atom elementType="H"
                        id="a73"
                        x3="1.98087534"
                        xFract="0.21003049"
                        y3="1.88787709"
                        yFract="0.14909669"
                        z3="7.11608942"
                        zFract="0.29692062"/>
                  <atom elementType="H"
                        id="a74"
                        x3="-6.63066533"
                        xFract="0.00539411"
                        y3="11.62125076"
                        yFract="0.91779811"
                        z3="10.70127668"
                        zFract="0.44651346"/>
                  <atom elementType="H"
                        id="a75"
                        x3="8.21398596"
                        xFract="0.63544164"
                        y3="1.86500921"
                        yFract="0.14729068"
                        z3="8.72167591"
                        zFract="0.36391412"/>
                  <atom elementType="H"
                        id="a76"
                        x3="0.96442253"
                        xFract="0.48938861"
                        y3="10.72294547"
                        yFract="0.84685369"
                        z3="6.91363551"
                        zFract="0.28847318"/>
                  <atom elementType="H"
                        id="a77"
                        x3="9.21830485"
                        xFract="0.64752383"
                        y3="0.43144964"
                        yFract="0.0340741"
                        z3="9.99030026"
                        zFract="0.41684779"/>
                  <atom elementType="H"
                        id="a78"
                        x3="2.36811579"
                        xFract="0.45516882"
                        y3="7.42508868"
                        yFract="0.58640266"
                        z3="6.92851571"
                        zFract="0.28909406"/>
                  <atom elementType="H"
                        id="a79"
                        x3="6.76885852"
                        xFract="0.61074197"
                        y3="3.74254402"
                        yFract="0.29557058"
                        z3="6.842423"
                        zFract="0.28550182"/>
                  <atom elementType="H"
                        id="a80"
                        x3="3.32607741"
                        xFract="0.41052979"
                        y3="4.63540283"
                        yFract="0.36608486"
                        z3="6.76960331"
                        zFract="0.2824634"/>
                  <atom elementType="H"
                        id="a81"
                        x3="4.65845545"
                        xFract="0.73597992"
                        y3="10.56942005"
                        yFract="0.83472889"
                        z3="7.09681955"
                        zFract="0.29611658"/>
                  <atom elementType="H"
                        id="a82"
                        x3="9.36892064"
                        xFract="0.95216722"
                        y3="7.88542512"
                        yFract="0.62275812"
                        z3="6.82722884"
                        zFract="0.28486784"/>
                  <atom elementType="H"
                        id="a83"
                        x3="5.41932602"
                        xFract="0.63987615"
                        y3="6.81780262"
                        yFract="0.53844173"
                        z3="6.95470273"
                        zFract="0.29018672"/>
                  <atom elementType="H"
                        id="a84"
                        x3="9.52298821"
                        xFract="0.74867989"
                        y3="2.46541873"
                        yFract="0.19470853"
                        z3="7.13469709"
                        zFract="0.29769703"/>
                  <atom elementType="H"
                        id="a85"
                        x3="-0.46274821"
                        xFract="0.16050211"
                        y3="4.8660907"
                        yFract="0.38430363"
                        z3="7.02443868"
                        zFract="0.29309647"/>
                  <atom elementType="H"
                        id="a86"
                        x3="-1.45420229"
                        xFract="0.37465679"
                        y3="12.00663517"
                        yFract="0.94823417"
                        z3="10.28384169"
                        zFract="0.42909588"/>
                  <atom elementType="O"
                        id="a87"
                        x3="7.75088794"
                        xFract="0.91824195"
                        y3="9.82880969"
                        yFract="0.77623856"
                        z3="7.74900112"
                        zFract="0.32332902"/>
                  <atom elementType="O"
                        id="a88"
                        x3="-2.70774098"
                        xFract="0.02531918"
                        y3="5.33113289"
                        yFract="0.42103073"
                        z3="8.92945728"
                        zFract="0.37258385"/>
                  <atom elementType="O"
                        id="a89"
                        x3="12.91315896"
                        xFract="0.92925328"
                        y3="1.16634711"
                        yFract="0.09211325"
                        z3="7.92811736"
                        zFract="0.33080269"/>
                  <atom elementType="O"
                        id="a90"
                        x3="2.16962405"
                        xFract="0.22159146"
                        y3="1.85372702"
                        yFract="0.14639966"
                        z3="8.07406926"
                        zFract="0.33689257"/>
                  <atom elementType="O"
                        id="a91"
                        x3="-6.70550192"
                        xFract="0.00098364"
                        y3="11.63917991"
                        yFract="0.91921408"
                        z3="9.73263135"
                        zFract="0.40609649"/>
                  <atom elementType="O"
                        id="a92"
                        x3="7.40152112"
                        xFract="0.56171331"
                        y3="1.40512873"
                        yFract="0.11097123"
                        z3="9.07081628"
                        zFract="0.37848209"/>
                  <atom elementType="O"
                        id="a93"
                        x3="0.85673922"
                        xFract="0.48216134"
                        y3="10.72643362"
                        yFract="0.84712917"
                        z3="7.89544266"
                        zFract="0.32943933"/>
                  <atom elementType="O"
                        id="a94"
                        x3="10.10951701"
                        xFract="0.69380802"
                        y3="0.05993491"
                        yFract="0.00473341"
                        z3="9.83044478"
                        zFract="0.41017778"/>
                  <atom elementType="O"
                        id="a95"
                        x3="2.33332031"
                        xFract="0.45409523"
                        y3="7.45816841"
                        yFract="0.58901516"
                        z3="7.90887194"
                        zFract="0.32999967"/>
                  <atom elementType="O"
                        id="a96"
                        x3="6.92025082"
                        xFract="0.63946063"
                        y3="4.2076019"
                        yFract="0.33229892"
                        z3="7.69236395"
                        zFract="0.32096582"/>
                  <atom elementType="O"
                        id="a97"
                        x3="3.33882196"
                        xFract="0.41242518"
                        y3="4.66132784"
                        yFract="0.36813231"
                        z3="7.75003119"
                        zFract="0.323372"/>
                  <atom elementType="O"
                        id="a98"
                        x3="4.51406811"
                        xFract="0.71880833"
                        y3="10.38464951"
                        yFract="0.82013648"
                        z3="8.05130248"
                        zFract="0.33594262"/>
                  <atom elementType="O"
                        id="a99"
                        x3="9.1889988"
                        xFract="0.91879816"
                        y3="7.35201418"
                        yFract="0.58063154"
                        z3="7.6316947"
                        zFract="0.31843438"/>
                  <atom elementType="O"
                        id="a100"
                        x3="5.51879142"
                        xFract="0.65059654"
                        y3="6.91700878"
                        yFract="0.54627662"
                        z3="7.92873018"
                        zFract="0.33082826"/>
                  <atom elementType="O"
                        id="a101"
                        x3="9.78914204"
                        xFract="0.76551787"
                        y3="2.43083512"
                        yFract="0.19197726"
                        z3="8.07444458"
                        zFract="0.33690823"/>
                  <atom elementType="O"
                        id="a102"
                        x3="-0.2590993"
                        xFract="0.16490406"
                        y3="4.62483631"
                        yFract="0.36525036"
                        z3="7.95547657"
                        zFract="0.33194426"/>
                  <atom elementType="O"
                        id="a103"
                        x3="-1.44804907"
                        xFract="0.36724046"
                        y3="11.80816487"
                        yFract="0.93255981"
                        z3="9.33597466"
                        zFract="0.38954589"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a102" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a101" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a50" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a99" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a43" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a90" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a90" order="S"/>
                  <bond atomRefs2="a10 a97" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a11 a58" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a95" order="S"/>
                  <bond atomRefs2="a12 a97" order="S"/>
                  <bond atomRefs2="a12 a102" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a59" order="S"/>
                  <bond atomRefs2="a13 a60" order="S"/>
                  <bond atomRefs2="a13 a58" order="S"/>
                  <bond atomRefs2="a14 a95" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a15 a52" order="S"/>
                  <bond atomRefs2="a16 a93" order="S"/>
                  <bond atomRefs2="a16 a103" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a55" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a92" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a20 a100" order="S"/>
                  <bond atomRefs2="a20 a96" order="S"/>
                  <bond atomRefs2="a20 a97" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a22 a98" order="S"/>
                  <bond atomRefs2="a22 a100" order="S"/>
                  <bond atomRefs2="a22 a95" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a103" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a103" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
               </bondArray>
               <formula concise="H17Br32Ni37O17">
                  <atomArray count="17 32 37 17" elementType="H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5000.573599999999</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">713.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="4">2 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="4">5.5 0 0 0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="4">0 0 0 0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Ni 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni Br H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.69 79.90 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 7.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">37 32 17 17</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="452">-22.3544 -22.2046 -22.1225 -22.0342 -21.9990 -21.9013 -21.8226 -21.7552 -21.7082 -21.6474 -21.5689 -21.5633 -21.4401 -21.3630 -21.3293 -21.1564 -21.1521 -17.9468 -17.6655 -17.6262 -17.6125 -17.5871 -17.5786 -17.4965 -17.2945 -17.2532 -17.2369 -17.2229 -17.2076 -17.1404 -17.1293 -17.1215 -17.0755 -17.0458 -17.0095 -16.9767 -16.9644 -16.9436 -16.9193 -16.8784 -16.8354 -16.8350 -16.8111 -16.7871 -16.7620 -16.7406 -16.7232 -16.6399 -16.5978 -10.1579 -10.0260 -10.0034 -9.9476 -9.9155 -9.8242 -9.7813 -9.7217 -9.6082 -9.4764 -9.4448 -9.3742 -9.2444 -9.2086 -9.2065 -9.1916 -9.1623 -9.1540 -9.1436 -9.1347 -9.1307 -9.1169 -9.1125 -9.1069 -9.0971 -9.0890 -9.0771 -9.0722 -9.0064 -8.9799 -8.9411 -8.9207 -8.9049 -8.8410 -8.8338 -8.8266 -8.8084 -8.7250 -8.7015 -8.6511 -8.5879 -8.5646 -8.4910 -8.4402 -8.4318 -8.4180 -8.3916 -8.3756 -8.3601 -8.2930 -8.2784 -8.1765 -8.1265 -8.1036 -8.0850 -8.0698 -8.0508 -8.0255 -8.0006 -7.9746 -7.9708 -7.9618 -7.9484 -7.9384 -7.9196 -7.9155 -7.8841 -7.8761 -7.8716 -7.8574 -7.8432 -7.8360 -7.8226 -7.8073 -7.7915 -7.7770 -7.7548 -7.7138 -7.7082 -7.6905 -7.6813 -7.6609 -7.6444 -7.6295 -7.6208 -7.6171 -7.6116 -7.5906 -7.5691 -7.5412 -7.5315 -7.5178 -7.4911 -7.4675 -7.4317 -7.4306 -7.4175 -7.3873 -7.3520 -7.2808 -7.2531 -7.2356 -7.2222 -7.2013 -7.1776 -7.1507 -7.1399 -7.0958 -7.0765 -7.0434 -7.0094 -6.9907 -6.9823 -6.9719 -6.9602 -6.9258 -6.9141 -6.9120 -6.8885 -6.8726 -6.8182 -6.8104 -6.7846 -6.7784 -6.7457 -6.7224 -6.7148 -6.6991 -6.6731 -6.6563 -6.6371 -6.6096 -6.5897 -6.5659 -6.5391 -6.5053 -6.4849 -6.4726 -6.4520 -6.4285 -6.4023 -6.3618 -6.3338 -6.3253 -6.2769 -6.2684 -6.2223 -6.2127 -6.1808 -6.1754 -6.1524 -6.1348 -6.1126 -6.0960 -6.0829 -6.0381 -6.0341 -6.0239 -5.9849 -5.9394 -5.8612 -5.8449 -5.8233 -5.8021 -5.7693 -5.7587 -5.7462 -5.7286 -5.7179 -5.6938 -5.6697 -5.6536 -5.5894 -5.5654 -5.5486 -5.5271 -5.5180 -5.4872 -5.4673 -5.4203 -5.3963 -5.3417 -5.3347 -5.2987 -5.2719 -5.2274 -5.1983 -5.1929 -5.1736 -5.1481 -5.1188 -5.0957 -5.0891 -5.0713 -5.0345 -5.0108 -4.9992 -4.9978 -4.9904 -4.9742 -4.9559 -4.9513 -4.9485 -4.9289 -4.9276 -4.8675 -4.8643 -4.8386 -4.8352 -4.7737 -4.7474 -4.7256 -4.6852 -4.6593 -4.6569 -4.6388 -4.6324 -4.6068 -4.6054 -4.5902 -4.5707 -4.5590 -4.5555 -4.5453 -4.5107 -4.4918 -4.4547 -4.4225 -4.4152 -4.3947 -4.3660 -4.3528 -4.3517 -4.3403 -4.3089 -4.2927 -4.2642 -4.2596 -4.2453 -4.2357 -4.2145 -4.1957 -4.1833 -4.1497 -4.1430 -4.1285 -4.1167 -4.0815 -4.0667 -4.0629 -4.0461 -4.0171 -3.9917 -3.9846 -3.9568 -3.9461 -3.9435 -3.9171 -3.9057 -3.8832 -3.8602 -3.8551 -3.8289 -3.8201 -3.7966 -3.7696 -3.7636 -3.7470 -3.7063 -3.7006 -3.6940 -3.6746 -3.6717 -3.6491 -3.6401 -3.6201 -3.6147 -3.6042 -3.5882 -3.5860 -3.5703 -3.5480 -3.5241 -3.5067 -3.4883 -3.4597 -3.4518 -3.4364 -3.4191 -3.3835 -3.3728 -3.3566 -3.3339 -3.3204 -3.3128 -3.3079 -3.3055 -3.2855 -3.2600 -3.2503 -3.2379 -3.2278 -3.1961 -3.1892 -3.1758 -3.1609 -3.1533 -3.1384 -3.1063 -3.0862 -3.0835 -3.0500 -3.0400 -3.0205 -2.9874 -2.9778 -2.9377 -2.9183 -2.8977 -2.8641 -2.8155 -2.7872 -2.7591 -2.7106 -2.6745 -2.6594 -2.6243 -2.5713 -2.5323 -2.4245 -2.4191 -2.3408 -2.2284 -1.8661 -1.4686 -0.0536 0.1804 0.4653 0.6964 0.8749 0.9894 1.2900 1.3815 1.4191 1.5249 1.6577 1.7135 1.7871 1.7979 1.8407 2.0506 2.1072 2.2074 2.2991 2.3378 2.4034 2.4698 2.4793 2.5051 2.5267 2.5864 2.6135 2.6502 2.6681 2.7072 2.7385 2.7830 2.8240 2.8638 2.8650 2.8694 2.9560 3.0005 3.0475 3.1178 3.1262 3.2841 3.2959 3.3691 3.4236 3.4464 3.4951 3.5085 3.5268 3.5719 3.5876 3.6187 3.6351 3.6655 3.6903 3.7439 3.7674 3.8138 3.8546 3.9116 4.0280 4.1124 4.1475 4.2031 4.2472 4.3345 4.3612 4.4959</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="452">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</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="452">-22.2343 -22.1344 -22.0383 -21.9390 -21.8944 -21.7624 -21.7011 -21.6558 -21.6144 -21.5001 -21.4543 -21.3945 -21.3685 -21.2738 -21.2036 -21.0213 -20.9889 -17.8138 -17.5220 -17.4840 -17.4753 -17.4475 -17.4406 -17.3572 -17.1260 -17.0871 -17.0735 -17.0518 -17.0460 -16.9755 -16.9676 -16.9519 -16.9135 -16.8741 -16.8151 -16.7856 -16.7710 -16.7535 -16.7252 -16.6743 -16.6173 -16.6151 -16.5914 -16.5763 -16.5546 -16.5320 -16.5140 -16.4310 -16.4002 -10.0039 -9.8442 -9.7333 -9.7054 -9.5867 -9.5704 -9.4871 -9.4123 -9.3890 -9.1983 -9.1761 -9.1078 -9.0619 -8.8580 -8.7016 -8.6511 -8.6361 -8.0594 -8.0485 -8.0364 -7.7823 -7.6871 -7.5847 -7.5351 -7.5033 -7.4935 -7.4806 -7.4747 -7.4543 -7.4388 -7.4111 -7.4006 -7.3900 -7.3815 -7.3587 -7.3290 -7.3236 -7.3123 -7.2947 -7.2653 -7.2594 -7.2549 -7.2180 -7.2124 -7.1897 -7.1415 -7.1330 -7.0815 -7.0798 -7.0481 -7.0362 -7.0253 -7.0028 -6.9253 -6.8994 -6.8873 -6.8780 -6.8532 -6.8363 -6.7957 -6.7818 -6.7630 -6.7586 -6.7356 -6.7216 -6.7199 -6.6948 -6.6405 -6.6059 -6.5563 -6.5490 -6.5391 -6.5312 -6.5065 -6.5009 -6.4625 -6.4151 -6.3456 -6.3421 -6.3254 -6.3184 -6.3136 -6.2939 -6.2674 -6.2656 -6.2299 -6.2029 -6.1752 -6.1611 -6.1344 -6.1211 -6.1000 -6.0798 -6.0542 -6.0357 -6.0226 -5.9937 -5.9892 -5.9755 -5.9630 -5.9364 -5.9024 -5.8455 -5.8168 -5.8067 -5.8009 -5.7648 -5.7579 -5.7388 -5.7282 -5.6860 -5.6605 -5.6503 -5.6444 -5.6212 -5.6172 -5.6043 -5.6007 -5.5786 -5.5682 -5.5415 -5.5252 -5.5022 -5.4770 -5.4336 -5.4211 -5.4064 -5.3656 -5.3423 -5.3244 -5.2916 -5.2714 -5.2248 -5.2115 -5.1767 -5.1639 -5.1380 -5.1017 -5.0656 -5.0545 -5.0473 -5.0137 -4.9950 -4.9831 -4.9552 -4.9451 -4.9393 -4.9268 -4.9112 -4.9072 -4.9019 -4.8943 -4.8650 -4.8331 -4.8266 -4.8180 -4.8044 -4.7914 -4.7876 -4.7851 -4.7714 -4.7452 -4.7333 -4.7133 -4.7112 -4.6831 -4.6730 -4.6638 -4.6504 -4.6220 -4.6125 -4.6008 -4.5511 -4.5291 -4.5252 -4.5041 -4.4894 -4.4790 -4.4703 -4.4650 -4.4572 -4.4494 -4.4285 -4.4122 -4.3903 -4.3871 -4.3683 -4.3317 -4.3287 -4.2862 -4.2760 -4.2465 -4.2296 -4.2100 -4.1728 -4.1641 -4.1473 -4.1135 -4.0999 -4.0974 -4.0802 -4.0780 -4.0367 -4.0207 -4.0023 -3.9927 -3.9734 -3.9493 -3.9398 -3.9208 -3.8975 -3.8690 -3.8549 -3.8442 -3.8283 -3.8137 -3.7948 -3.7903 -3.7354 -3.6506 -3.6377 -3.5607 -3.5454 -3.4921 -3.4816 -3.4294 -3.4237 -3.4183 -3.3823 -3.3455 -3.3234 -3.3045 -3.2590 -3.2163 -3.1828 -3.1633 -3.1475 -3.0975 -3.0601 -2.9717 -2.9322 -2.9093 -2.8970 -2.8727 -2.8175 -2.7850 -2.7595 -2.7215 -2.7058 -2.6854 -2.6617 -2.6090 -2.5636 -2.5401 -2.5215 -2.5082 -2.4840 -2.4388 -2.4120 -2.4010 -2.3725 -2.3257 -2.3093 -2.2908 -2.2554 -2.1388 -2.0980 -2.0558 -1.9980 -1.9490 -1.9185 -1.9100 -1.8128 -1.7626 -1.7200 -1.6432 -1.5713 -1.3545 -1.2055 -1.1715 -1.0144 -0.9656 -0.8852 -0.8781 -0.8689 -0.8549 -0.8531 -0.8462 -0.8198 -0.8103 -0.7790 -0.7526 -0.6501 -0.6309 -0.6166 -0.6082 -0.5626 -0.5591 -0.5509 -0.5332 -0.5326 -0.5280 -0.5259 -0.5114 -0.5088 -0.4879 -0.4795 -0.2568 -0.2502 -0.0989 -0.0140 0.1568 0.2383 0.2837 0.3526 0.5552 0.5876 0.6836 0.7448 0.9334 0.9492 0.9611 1.1306 1.2822 1.3121 1.4433 1.4981 1.5091 1.5348 1.5919 1.5993 1.6105 1.7053 1.7350 1.8279 1.8358 1.8843 1.9292 1.9776 2.0209 2.0586 2.1405 2.2144 2.2510 2.3373 2.4167 2.5104 2.5210 2.6104 2.6480 2.7034 2.7070 2.7612 2.7861 2.8214 2.8433 2.8647 2.8749 2.9077 2.9262 2.9508 2.9777 2.9996 3.0221 3.0350 3.0621 3.0860 3.0970 3.1537 3.1874 3.2017 3.2381 3.2739 3.2868 3.3878 3.4287 3.4974 3.5439 3.5717 3.5771 3.6017 3.6410 3.6679 3.6994 3.7220 3.7360 3.7685 3.7889 3.8429 3.8641 3.8772 3.9138 3.9275 4.0030 4.0709 4.1401 4.2048 4.2376 4.2840 4.3479 4.3891 4.5229 4.5526</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="452">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99988 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="309"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">0.022895 -0.014534 -0.245958 -0.029072 -0.058473 0.078787 -0.145055 -0.030115 -0.306796 -0.006807 0.006830 0.022597 -0.017126 -0.092245 -0.237590 -0.027227 0.022677 0.003359 -0.004180 0.047562 -0.192240 0.068324 -0.049162 0.005803 -0.037502 0.003830 -0.240235 0.000418 -0.073190 0.017621 0.026773 -0.051869 -0.293571 0.005218 0.012013 0.023132 0.015941 0.092314 -0.305324 -0.034923 0.059880 0.068347 -0.008793 -0.044949 -0.257206 -0.284726 0.071803 0.168922 0.142901 0.178889 -0.307036 0.036512 0.112543 0.021726 0.081967 -0.081743 -0.327981 0.056475 -0.066235 0.077623 -0.058669 0.037000 -0.334900 0.030631 0.024707 0.012602 0.000588 0.006431 -0.300976 0.014957 -0.159899 0.000716 -0.137272 0.100828 -0.328369 0.018916 0.090804 -0.032055 0.033459 -0.115890 -0.268294 -0.015789 0.022911 -0.063592 0.030843 -0.008030 -0.319850 0.033160 0.040224 0.013775 0.010889 0.006799 -0.298518 0.043631 0.000731 0.030036 -0.039193 -0.015881 0.021458 -0.071033 -0.506700 0.008523 -0.141267 0.068830 -0.012789 0.080459 -0.016004 -0.008655 -0.330554 -0.138160 0.238448 -0.045863 -0.019324 -0.229564 0.043973 -0.021660 0.446329 0.231470 -0.129280 -0.255070 0.151674 0.122645 0.481496 -0.049029 0.166839 -0.167546 0.031676 -0.060812 0.492572 -0.118665 -0.082172 -0.223293 -0.084267 0.031283 0.448387 0.024676 0.112448 -0.291502 0.058127 -0.045280 0.462371 -0.097624 -0.030615 -0.239159 -0.126718 0.101967 0.320635 0.010141 0.012367 -0.234163 0.043716 0.026562 0.410734 0.081434 -0.054167 -0.233043 0.148984 0.066052 0.527950 0.040105 0.028643 -0.191141 0.043531 -0.041699 0.502109 0.095229 -0.051729 -0.180620 0.024907 0.101842 0.354830 0.025815 0.122418 -0.226840 0.061816 -0.082578 0.439523 -0.092162 -0.033689 -0.204601 -0.049817 0.078033 0.472540 -0.034015 0.101185 -0.199615 -0.071251 -0.169038 0.410310 -0.193411 -0.115244 -0.175550 -0.281422 0.042689 0.749028 -0.001342 0.037499 -0.164943 -0.070521 -0.125651 0.165120 0.141753 -0.081583 -0.181971 0.074706 -0.010562 0.547313 -0.019099 0.010876 0.052689 -0.010235 0.008080 0.019875 -0.022755 -0.018567 0.023393 0.001520 -0.003909 0.036517 0.008721 -0.020226 0.017019 -0.033658 0.232009 0.152506 0.022326 -0.139155 0.087716 0.020458 0.035595 0.041236 -0.000965 -0.011930 0.038431 0.000265 0.013615 0.023993 -0.028857 -0.016446 0.013608 0.015215 0.005103 0.021727 -0.008765 -0.028823 0.103113 0.040433 0.006590 0.031250 0.047965 0.037306 -0.016040 0.030826 0.027535 -0.005056 -0.033912 0.000979 0.140287 -0.153068 -0.053457 -0.044564 0.042446 -0.052115 0.030663 -0.035962 -0.001648 -0.001178 -0.004538 0.024340 0.006817 -0.057669 -0.018884 0.016973 0.503997 0.616101 -0.188549 0.606740 0.050792 -0.288178 -0.118976 0.015058 -0.012602 0.050544 0.024269 -0.035804 -0.003982 -0.082092 0.043414 0.002745 0.087675 -0.059600 -0.039912 -0.006200 -0.024444 -0.035447 -0.104761 -0.067673 -0.067384 -0.013131 -0.017967 -0.055785 -0.099046 0.025595 0.013634 0.040450 -0.001900 -0.060262 -0.047899 -0.127434 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 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="103">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 99 100 101 102 103</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="103">0.004 -0.001 0.004 -0.003 0.005 -0.004 0.004 -0.003 0.005 0.033 0.004 -0.000 0.004 -0.001 0.004 0.010 0.005 0.020 0.004 0.007 0.005 -0.003 0.003 -0.007 0.005 0.007 0.004 0.020 0.005 -0.000 0.004 0.000 0.021 -0.006 0.006 0.017 0.011 0.009 0.008 0.008 0.008 0.008 0.009 0.009 0.008 0.009 0.008 0.009 0.008 0.009 0.008 0.009 0.007 0.009 0.009 0.008 0.008 0.009 0.008 0.008 0.007 0.008 0.008 0.008 0.009 0.009 0.008 0.008 0.008 -0.001 0.001 -0.002 -0.001 0.000 0.001 0.000 -0.002 -0.000 0.000 -0.000 0.000 -0.001 -0.001 0.002 0.000 -0.002 0.005 0.001 -0.001 0.003 0.003 0.004 0.006 0.001 0.002 0.006 0.012 -0.000 0.002 0.002 0.003 0.000 0.006</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="103">0.002 0.004 0.002 0.000 0.002 -0.001 0.001 0.004 0.002 0.017 0.002 0.009 0.002 0.003 0.002 0.017 0.002 0.009 0.002 0.010 0.002 0.009 0.002 0.011 0.002 0.007 0.002 0.005 0.002 0.009 0.002 0.011 -0.010 -0.004 0.001 0.014 0.011 0.139 0.119 0.134 0.105 0.115 0.104 0.137 0.118 0.125 0.101 0.137 0.110 0.138 0.126 0.127 0.125 0.136 0.116 0.129 0.105 0.121 0.097 0.127 0.105 0.119 0.098 0.126 0.109 0.141 0.120 0.131 0.094 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.000 0.001 0.002 0.001 0.001 0.001 0.001 0.000 0.001 0.031 0.034 0.038 0.049 0.022 0.053 0.034 0.044 0.013 0.046 0.094 0.023 0.021 0.036 0.035 0.015 0.058</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="103">1.617 1.034 1.618 1.076 1.615 1.045 1.492 1.038 1.624 1.617 1.407 1.025 1.616 1.001 1.600 1.447 1.626 1.241 1.564 1.565 1.620 1.012 1.285 1.233 1.626 1.547 1.221 0.943 1.615 1.022 1.579 0.985 1.001 1.051 1.029 0.977 0.976 0.000 0.001 -0.000 0.001 0.001 0.002 0.000 0.001 0.001 0.002 0.000 0.001 0.001 0.001 0.001 -0.000 0.001 0.001 0.000 0.001 0.001 0.002 0.001 0.000 0.001 0.002 0.000 0.000 0.000 0.001 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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="103">1.623 1.036 1.624 1.073 1.622 1.040 1.498 1.039 1.630 1.667 1.412 1.034 1.623 1.004 1.606 1.474 1.633 1.270 1.569 1.582 1.627 1.018 1.290 1.237 1.633 1.562 1.227 0.968 1.622 1.031 1.584 0.997 1.013 1.042 1.035 1.009 0.998 0.149 0.128 0.142 0.113 0.125 0.115 0.146 0.127 0.135 0.111 0.146 0.118 0.148 0.135 0.137 0.133 0.146 0.126 0.138 0.113 0.131 0.106 0.136 0.112 0.128 0.108 0.134 0.118 0.150 0.129 0.139 0.103 0.000 0.002 -0.001 0.000 0.001 0.002 0.001 -0.001 -0.000 0.001 0.002 0.001 -0.000 -0.000 0.003 0.001 -0.000 0.036 0.034 0.037 0.053 0.025 0.057 0.040 0.045 0.015 0.052 0.106 0.023 0.023 0.038 0.038 0.015 0.064</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.510</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.661</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">48.615</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">53.786</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-365.31357294</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-365.31354265</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-365.31355779</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0937</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2852424E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.620932816858634</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.966302563983973</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.8276166"
                        xFract="0.16666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.84518251"
                        xFract="0.05354681"
                        y3="2.81992909"
                        yFract="0.22270629"
                        z3="7.99837961"
                        zFract="0.3337344"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.16666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="10.80797748"
                        xFract="0.89391899"
                        y3="3.91781581"
                        yFract="0.30941282"
                        z3="8.49187548"
                        zFract="0.35432564"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.8276166"
                        xFract="0.16666667"
                        y3="7.38622456"
                        yFract="0.58333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="10.71593937"
                        xFract="0.99088139"
                        y3="6.53272555"
                        yFract="0.51592753"
                        z3="8.26019181"
                        zFract="0.34465858"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-3.6552332"
                        xFract="0.16666667"
                        y3="10.55174937"
                        yFract="0.83333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="1.45539997"
                        xFract="0.11494919"
                        y3="0.39016931"
                        yFract="0.03081395"
                        z3="8.89227237"
                        zFract="0.3710323"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="5.48284981"
                        xFract="0.41666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.68662977"
                        xFract="0.36698453"
                        y3="2.90815897"
                        yFract="0.22967431"
                        z3="8.60883436"
                        zFract="0.35920578"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.6552332"
                        xFract="0.41666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.4758281"
                        xFract="0.32077311"
                        y3="5.5671126"
                        yFract="0.43966743"
                        z3="8.10793069"
                        zFract="0.33830545"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.8276166"
                        xFract="0.41666667"
                        y3="7.38622456"
                        yFract="0.58333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="0.70917903"
                        xFract="0.38381413"
                        y3="8.49145108"
                        yFract="0.67061953"
                        z3="8.25163734"
                        zFract="0.34430164"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.0000"
                        xFract="0.41666667"
                        y3="10.55174937"
                        yFract="0.83333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.05870835"
                        xFract="0.4942668"
                        y3="12.41522459"
                        yFract="0.98050286"
                        z3="8.26918041"
                        zFract="0.34503363"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="9.13808301"
                        xFract="0.66666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="5.99317002"
                        xFract="0.51724267"
                        y3="2.71828109"
                        yFract="0.21467855"
                        z3="8.98044095"
                        zFract="0.37471116"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.31046641"
                        xFract="0.66666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.19345648"
                        xFract="0.55125774"
                        y3="4.96483005"
                        yFract="0.39210165"
                        z3="8.38528599"
                        zFract="0.34987817"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.48284981"
                        xFract="0.66666667"
                        y3="7.38622456"
                        yFract="0.58333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.11177291"
                        xFract="0.61383445"
                        y3="8.42306584"
                        yFract="0.66521875"
                        z3="8.17162447"
                        zFract="0.34096309"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.6552332"
                        xFract="0.66666667"
                        y3="10.55174937"
                        yFract="0.83333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="2.86304522"
                        xFract="0.64248098"
                        y3="11.31137601"
                        yFract="0.89332549"
                        z3="8.53742684"
                        zFract="0.35622628"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.79331621"
                        xFract="0.91666667"
                        y3="1.05517494"
                        yFract="0.08333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="11.13186358"
                        xFract="0.80261489"
                        y3="1.04462557"
                        yFract="0.08250019"
                        z3="8.55541177"
                        zFract="0.35697671"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="10.96569961"
                        xFract="0.91666667"
                        y3="4.22069975"
                        yFract="0.33333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.34052564"
                        xFract="0.78972619"
                        y3="5.55296858"
                        yFract="0.43855039"
                        z3="7.30439297"
                        zFract="0.30477763"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="9.13808301"
                        xFract="0.91666667"
                        y3="7.38622456"
                        yFract="0.58333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17762211"
                        xFract="0.80404798"
                        y3="7.92986447"
                        yFract="0.62626776"
                        z3="7.95090156"
                        zFract="0.33175337"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="7.31046641"
                        xFract="0.91666667"
                        y3="10.55174937"
                        yFract="0.83333333"
                        z3="3.41843131"
                        zFract="0.14263491"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="6.34240437"
                        xFract="0.86187535"
                        y3="10.84093575"
                        yFract="0.85617207"
                        z3="8.771967"
                        zFract="0.36601253"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="-1.52180701"
                        xFract="0.19836888"
                        y3="7.65937993"
                        yFract="0.60490601"
                        z3="8.42220953"
                        zFract="0.35141881"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="-1.13237839"
                        xFract="0.32055935"
                        y3="10.07924554"
                        yFract="0.79601694"
                        z3="8.37798852"
                        zFract="0.34957368"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="-3.29971514"
                        xFract="0.13845644"
                        y3="9.22157269"
                        yFract="0.7282815"
                        z3="7.94497624"
                        zFract="0.33150613"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="-5.21545673"
                        xFract="0.0623463"
                        y3="10.61230607"
                        yFract="0.83811585"
                        z3="8.56494327"
                        zFract="0.35737441"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-3.06646418"
                        xFract="0.25025568"
                        y3="11.64879637"
                        yFract="0.91997355"
                        z3="8.14149604"
                        zFract="0.33970597"/>
                  <atom elementType="Br"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="0.0000"
                        xFract="0.08333333"
                        y3="2.11034987"
                        yFract="0.16666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-1.8276166"
                        xFract="-0.0000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-1.8276166"
                        xFract="0.08333333"
                        y3="5.27587469"
                        yFract="0.41666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="-3.6552332"
                        xFract="0.0000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a43"
                        x3="-3.6552332"
                        xFract="0.08333333"
                        y3="8.4413995"
                        yFract="0.66666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a44"
                        x3="-5.48284981"
                        xFract="-0.0000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a45"
                        x3="-5.48284981"
                        xFract="0.08333333"
                        y3="11.60692431"
                        yFract="0.91666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a46"
                        x3="3.6552332"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a47"
                        x3="3.6552332"
                        xFract="0.33333333"
                        y3="2.11034987"
                        yFract="0.16666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a48"
                        x3="1.8276166"
                        xFract="0.2500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a49"
                        x3="1.8276166"
                        xFract="0.33333333"
                        y3="5.27587469"
                        yFract="0.41666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a50"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a51"
                        x3="0.0000"
                        xFract="0.33333333"
                        y3="8.4413995"
                        yFract="0.66666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a52"
                        x3="-1.8276166"
                        xFract="0.2500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a53"
                        x3="-1.8276166"
                        xFract="0.33333333"
                        y3="11.60692431"
                        yFract="0.91666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a54"
                        x3="7.31046641"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a55"
                        x3="7.31046641"
                        xFract="0.58333333"
                        y3="2.11034987"
                        yFract="0.16666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a56"
                        x3="5.48284981"
                        xFract="0.5000"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a57"
                        x3="5.48284981"
                        xFract="0.58333333"
                        y3="5.27587469"
                        yFract="0.41666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a58"
                        x3="3.6552332"
                        xFract="0.5000"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a59"
                        x3="3.6552332"
                        xFract="0.58333333"
                        y3="8.4413995"
                        yFract="0.66666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a60"
                        x3="1.8276166"
                        xFract="0.5000"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a61"
                        x3="1.8276166"
                        xFract="0.58333333"
                        y3="11.60692431"
                        yFract="0.91666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a62"
                        x3="10.96569961"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a63"
                        x3="10.96569961"
                        xFract="0.83333333"
                        y3="2.11034987"
                        yFract="0.16666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a64"
                        x3="9.13808301"
                        xFract="0.7500"
                        y3="3.16552481"
                        yFract="0.2500"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="9.13808301"
                        xFract="0.83333333"
                        y3="5.27587469"
                        yFract="0.41666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="7.31046641"
                        xFract="0.7500"
                        y3="6.33104962"
                        yFract="0.5000"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="7.31046641"
                        xFract="0.83333333"
                        y3="8.4413995"
                        yFract="0.66666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="Br"
                        id="a68"
                        x3="5.48284981"
                        xFract="0.7500"
                        y3="9.49657443"
                        yFract="0.7500"
                        z3="2.0000"
                        zFract="0.0834505"/>
                  <atom elementType="Br"
                        id="a69"
                        x3="5.48284981"
                        xFract="0.83333333"
                        y3="11.60692431"
                        yFract="0.91666667"
                        z3="4.83686261"
                        zFract="0.20181931"/>
                  <atom elementType="H"
                        id="a70"
                        x3="7.73277922"
                        xFract="0.92572973"
                        y3="10.0497969"
                        yFract="0.79369121"
                        z3="6.79850489"
                        zFract="0.28366933"/>
                  <atom elementType="H"
                        id="a71"
                        x3="-1.75830721"
                        xFract="0.08325436"
                        y3="5.15382734"
                        yFract="0.40702787"
                        z3="8.64806786"
                        zFract="0.36084281"/>
                  <atom elementType="H"
                        id="a72"
                        x3="13.1370649"
                        xFract="0.92498422"
                        y3="0.67042022"
                        yFract="0.052947"
                        z3="7.11705086"
                        zFract="0.29696074"/>
                  <atom elementType="H"
                        id="a73"
                        x3="1.98087536"
                        xFract="0.21003049"
                        y3="1.88787713"
                        yFract="0.14909669"
                        z3="7.11608945"
                        zFract="0.29692062"/>
                  <atom elementType="H"
                        id="a74"
                        x3="-6.6306653"
                        xFract="0.00539411"
                        y3="11.62125081"
                        yFract="0.91779811"
                        z3="10.7012767"
                        zFract="0.44651346"/>
                  <atom elementType="H"
                        id="a75"
                        x3="8.21398606"
                        xFract="0.63544164"
                        y3="1.86500916"
                        yFract="0.14729068"
                        z3="8.72167597"
                        zFract="0.36391412"/>
                  <atom elementType="H"
                        id="a76"
                        x3="0.96442262"
                        xFract="0.48938861"
                        y3="10.72294541"
                        yFract="0.84685369"
                        z3="6.91363559"
                        zFract="0.28847318"/>
                  <atom elementType="H"
                        id="a77"
                        x3="9.21830491"
                        xFract="0.64752383"
                        y3="0.43144963"
                        yFract="0.0340741"
                        z3="9.99030031"
                        zFract="0.41684779"/>
                  <atom elementType="H"
                        id="a78"
                        x3="2.36811585"
                        xFract="0.45516882"
                        y3="7.42508862"
                        yFract="0.58640266"
                        z3="6.9285157"
                        zFract="0.28909406"/>
                  <atom elementType="H"
                        id="a79"
                        x3="6.76885848"
                        xFract="0.61074197"
                        y3="3.74254401"
                        yFract="0.29557058"
                        z3="6.84242294"
                        zFract="0.28550182"/>
                  <atom elementType="H"
                        id="a80"
                        x3="3.32607738"
                        xFract="0.41052979"
                        y3="4.63540287"
                        yFract="0.36608486"
                        z3="6.76960337"
                        zFract="0.2824634"/>
                  <atom elementType="H"
                        id="a81"
                        x3="4.6584554"
                        xFract="0.73597992"
                        y3="10.56942008"
                        yFract="0.83472889"
                        z3="7.0968195"
                        zFract="0.29611658"/>
                  <atom elementType="H"
                        id="a82"
                        x3="9.3689206"
                        xFract="0.95216722"
                        y3="7.88542511"
                        yFract="0.62275812"
                        z3="6.82722894"
                        zFract="0.28486784"/>
                  <atom elementType="H"
                        id="a83"
                        x3="5.419326"
                        xFract="0.63987615"
                        y3="6.81780261"
                        yFract="0.53844173"
                        z3="6.95470262"
                        zFract="0.29018672"/>
                  <atom elementType="H"
                        id="a84"
                        x3="9.52298828"
                        xFract="0.74867989"
                        y3="2.46541871"
                        yFract="0.19470853"
                        z3="7.13469718"
                        zFract="0.29769703"/>
                  <atom elementType="H"
                        id="a85"
                        x3="-0.46274825"
                        xFract="0.16050211"
                        y3="4.86609065"
                        yFract="0.38430363"
                        z3="7.02443858"
                        zFract="0.29309647"/>
                  <atom elementType="H"
                        id="a86"
                        x3="-1.49348929"
                        xFract="0.3708416"
                        y3="11.97806572"
                        yFract="0.94597787"
                        z3="10.28458426"
                        zFract="0.42912686"/>
                  <atom elementType="O"
                        id="a87"
                        x3="7.7508879"
                        xFract="0.91824195"
                        y3="9.82880974"
                        yFract="0.77623856"
                        z3="7.74900102"
                        zFract="0.32332902"/>
                  <atom elementType="O"
                        id="a88"
                        x3="-2.70774103"
                        xFract="0.02531918"
                        y3="5.33113294"
                        yFract="0.42103073"
                        z3="8.92945732"
                        zFract="0.37258385"/>
                  <atom elementType="O"
                        id="a89"
                        x3="12.91315901"
                        xFract="0.92925328"
                        y3="1.16634705"
                        yFract="0.09211325"
                        z3="7.92811726"
                        zFract="0.33080269"/>
                  <atom elementType="O"
                        id="a90"
                        x3="2.16962408"
                        xFract="0.22159146"
                        y3="1.85372699"
                        yFract="0.14639966"
                        z3="8.07406923"
                        zFract="0.33689257"/>
                  <atom elementType="O"
                        id="a91"
                        x3="-6.70550197"
                        xFract="0.00098364"
                        y3="11.63917995"
                        yFract="0.91921408"
                        z3="9.73263139"
                        zFract="0.40609649"/>
                  <atom elementType="O"
                        id="a92"
                        x3="7.40152107"
                        xFract="0.56171331"
                        y3="1.40512875"
                        yFract="0.11097123"
                        z3="9.07081633"
                        zFract="0.37848209"/>
                  <atom elementType="O"
                        id="a93"
                        x3="0.85673925"
                        xFract="0.48216134"
                        y3="10.72643367"
                        yFract="0.84712917"
                        z3="7.89544258"
                        zFract="0.32943933"/>
                  <atom elementType="O"
                        id="a94"
                        x3="10.10951702"
                        xFract="0.69380802"
                        y3="0.05993487"
                        yFract="0.00473341"
                        z3="9.83044475"
                        zFract="0.41017778"/>
                  <atom elementType="O"
                        id="a95"
                        x3="2.33332034"
                        xFract="0.45409523"
                        y3="7.45816844"
                        yFract="0.58901516"
                        z3="7.90887203"
                        zFract="0.32999967"/>
                  <atom elementType="O"
                        id="a96"
                        x3="6.92025088"
                        xFract="0.63946063"
                        y3="4.20760185"
                        yFract="0.33229892"
                        z3="7.692364"
                        zFract="0.32096582"/>
                  <atom elementType="O"
                        id="a97"
                        x3="3.33882199"
                        xFract="0.41242518"
                        y3="4.66132787"
                        yFract="0.36813231"
                        z3="7.75003109"
                        zFract="0.323372"/>
                  <atom elementType="O"
                        id="a98"
                        x3="4.51406807"
                        xFract="0.71880833"
                        y3="10.38464952"
                        yFract="0.82013648"
                        z3="8.05130256"
                        zFract="0.33594262"/>
                  <atom elementType="O"
                        id="a99"
                        x3="9.18899878"
                        xFract="0.91879816"
                        y3="7.35201416"
                        yFract="0.58063154"
                        z3="7.63169462"
                        zFract="0.31843438"/>
                  <atom elementType="O"
                        id="a100"
                        x3="5.51879137"
                        xFract="0.65059654"
                        y3="6.9170088"
                        yFract="0.54627662"
                        z3="7.92873018"
                        zFract="0.33082826"/>
                  <atom elementType="O"
                        id="a101"
                        x3="9.789142"
                        xFract="0.76551787"
                        y3="2.43083509"
                        yFract="0.19197726"
                        z3="8.07444454"
                        zFract="0.33690823"/>
                  <atom elementType="O"
                        id="a102"
                        x3="-0.25909932"
                        xFract="0.16490406"
                        y3="4.62483631"
                        yFract="0.36525036"
                        z3="7.95547656"
                        zFract="0.33194426"/>
                  <atom elementType="O"
                        id="a103"
                        x3="-1.4635348"
                        xFract="0.36602475"
                        y3="11.80420008"
                        yFract="0.93224669"
                        z3="9.32940943"
                        zFract="0.38927195"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a102" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a101" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a5 a50" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a99" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a43" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a90" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a90" order="S"/>
                  <bond atomRefs2="a10 a97" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a11 a58" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a95" order="S"/>
                  <bond atomRefs2="a12 a97" order="S"/>
                  <bond atomRefs2="a12 a102" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a60" order="S"/>
                  <bond atomRefs2="a13 a59" order="S"/>
                  <bond atomRefs2="a13 a58" order="S"/>
                  <bond atomRefs2="a14 a95" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a15 a52" order="S"/>
                  <bond atomRefs2="a16 a93" order="S"/>
                  <bond atomRefs2="a16 a103" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a55" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a92" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a100" order="S"/>
                  <bond atomRefs2="a20 a96" order="S"/>
                  <bond atomRefs2="a20 a97" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a98" order="S"/>
                  <bond atomRefs2="a22 a100" order="S"/>
                  <bond atomRefs2="a22 a95" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a24 a98" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a89" order="S"/>
                  <bond atomRefs2="a26 a94" order="S"/>
                  <bond atomRefs2="a26 a101" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a99" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a96" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a99" order="S"/>
                  <bond atomRefs2="a30 a87" order="S"/>
                  <bond atomRefs2="a30 a100" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a32 a98" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a93" order="S"/>
                  <bond atomRefs2="a34 a103" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a103" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a90" order="S"/>
                  <bond atomRefs2="a74 a91" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a79 a96" order="S"/>
                  <bond atomRefs2="a80 a97" order="S"/>
                  <bond atomRefs2="a81 a98" order="S"/>
                  <bond atomRefs2="a82 a99" order="S"/>
                  <bond atomRefs2="a83 a100" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a102" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
               </bondArray>
               <formula concise="H17Br32Ni37O17">
                  <atomArray count="17 32 37 17" elementType="H Br Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5000.573599999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
