<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-06-11T02:06:41.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.801932335</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801932334569594</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="21.98490652"
                        xFract="0.98574541"
                        y3="12.80673113"
                        yFract="0.99905465"
                        z3="7.01934442"
                        zFract="0.36943918"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.02040495"
                        xFract="0.04154295"
                        y3="0.70232758"
                        yFract="0.05478866"
                        z3="7.01478556"
                        zFract="0.36919924"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.82941668"
                        xFract="0.98653521"
                        y3="2.12486133"
                        yFract="0.16576069"
                        z3="7.00959685"
                        zFract="0.36892615"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.26997846"
                        xFract="0.0427807"
                        y3="2.83491932"
                        yFract="0.2211524"
                        z3="7.00156308"
                        zFract="0.36850332"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.05426992"
                        xFract="0.9862566"
                        y3="4.25351229"
                        yFract="0.33181701"
                        z3="6.99896483"
                        zFract="0.36836657"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.50581673"
                        xFract="0.04327872"
                        y3="4.96268591"
                        yFract="0.38713973"
                        z3="6.99106387"
                        zFract="0.36795073"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.27919251"
                        xFract="0.98603657"
                        y3="6.38078151"
                        yFract="0.49776554"
                        z3="6.99709219"
                        zFract="0.36826801"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.71046459"
                        xFract="0.04108715"
                        y3="7.10538402"
                        yFract="0.55429187"
                        z3="6.99479319"
                        zFract="0.36814701"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.50980755"
                        xFract="0.98553358"
                        y3="8.52516479"
                        yFract="0.66504914"
                        z3="7.00679245"
                        zFract="0.36877855"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.94596945"
                        xFract="0.04134181"
                        y3="9.23881231"
                        yFract="0.72072087"
                        z3="7.00832822"
                        zFract="0.36885938"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.74842992"
                        xFract="0.98592394"
                        y3="10.66051373"
                        yFract="0.83162797"
                        z3="7.01778319"
                        zFract="0.36935701"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.17749814"
                        xFract="0.04076044"
                        y3="11.38678756"
                        yFract="0.88828468"
                        z3="7.01859202"
                        zFract="0.36939958"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25947419"
                        xFract="0.15252862"
                        y3="0.00304127"
                        yFract="0.00023725"
                        z3="7.01521002"
                        zFract="0.36922158"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.50281438"
                        xFract="0.20904287"
                        y3="0.70767432"
                        yFract="0.05520576"
                        z3="7.00929437"
                        zFract="0.36891023"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.52822456"
                        xFract="0.15507716"
                        y3="2.13524267"
                        yFract="0.16657054"
                        z3="6.9994955"
                        zFract="0.3683945"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.77536055"
                        xFract="0.21182399"
                        y3="2.84048744"
                        yFract="0.22158677"
                        z3="6.99034415"
                        zFract="0.36791285"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.78638511"
                        xFract="0.15667974"
                        y3="4.2733542"
                        yFract="0.33336488"
                        z3="6.98238885"
                        zFract="0.36749415"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.95319834"
                        xFract="0.1519053"
                        y3="6.41673966"
                        yFract="0.50057064"
                        z3="6.98241374"
                        zFract="0.36749546"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.21789683"
                        xFract="0.21009069"
                        y3="7.11552219"
                        yFract="0.55508275"
                        z3="6.98416193"
                        zFract="0.36758747"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.18869055"
                        xFract="0.15254346"
                        y3="8.54031398"
                        yFract="0.66623093"
                        z3="6.99841459"
                        zFract="0.36833761"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.40307275"
                        xFract="0.20588355"
                        y3="9.27616849"
                        yFract="0.72363503"
                        z3="7.00458769"
                        zFract="0.36866251"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.4121305"
                        xFract="0.15116695"
                        y3="10.69466468"
                        yFract="0.83429209"
                        z3="7.01500425"
                        zFract="0.36921075"/>
                  <atom elementType="C"
                        id="a23"
                        x3="9.64982108"
                        xFract="0.20729869"
                        y3="11.39931901"
                        yFract="0.88926226"
                        z3="7.0170819"
                        zFract="0.3693201"/>
                  <atom elementType="C"
                        id="a24"
                        x3="12.13168853"
                        xFract="0.32011514"
                        y3="12.80568537"
                        yFract="0.99897307"
                        z3="7.01240068"
                        zFract="0.36907372"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.97475603"
                        xFract="0.37722788"
                        y3="0.67732621"
                        yFract="0.0528383"
                        z3="7.00739513"
                        zFract="0.36881027"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.01742918"
                        xFract="0.32437856"
                        y3="2.10617324"
                        yFract="0.16430283"
                        z3="6.99532614"
                        zFract="0.36817506"/>
                  <atom elementType="C"
                        id="a27"
                        x3="9.61945196"
                        xFract="0.3704345"
                        y3="7.16429138"
                        yFract="0.55888724"
                        z3="6.98368028"
                        zFract="0.36756212"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.62679268"
                        xFract="0.31571634"
                        y3="8.57985359"
                        yFract="0.66931542"
                        z3="6.99839445"
                        zFract="0.36833655"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.86872735"
                        xFract="0.37281437"
                        y3="9.26708544"
                        yFract="0.72292646"
                        z3="7.00741033"
                        zFract="0.36881107"/>
                  <atom elementType="C"
                        id="a30"
                        x3="10.88042672"
                        xFract="0.31828389"
                        y3="10.68538537"
                        yFract="0.83356821"
                        z3="7.01600612"
                        zFract="0.36926348"/>
                  <atom elementType="C"
                        id="a31"
                        x3="12.1211557"
                        xFract="0.3750206"
                        y3="11.37979232"
                        yFract="0.88773898"
                        z3="7.01792379"
                        zFract="0.36936441"/>
                  <atom elementType="C"
                        id="a32"
                        x3="14.5937103"
                        xFract="0.48804686"
                        y3="12.76464928"
                        yFract="0.99577184"
                        z3="7.01342421"
                        zFract="0.36912759"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.43018834"
                        xFract="0.54447097"
                        y3="0.64253175"
                        yFract="0.05012398"
                        z3="7.01189585"
                        zFract="0.36904715"/>
                  <atom elementType="C"
                        id="a34"
                        x3="8.43878286"
                        xFract="0.48968399"
                        y3="2.06202999"
                        yFract="0.16085921"
                        z3="7.00138714"
                        zFract="0.36849406"/>
                  <atom elementType="C"
                        id="a35"
                        x3="12.04039147"
                        xFract="0.53620958"
                        y3="7.10739004"
                        yFract="0.55444836"
                        z3="6.99707167"
                        zFract="0.36826693"/>
                  <atom elementType="C"
                        id="a36"
                        x3="12.08753259"
                        xFract="0.48372675"
                        y3="8.53457985"
                        yFract="0.66578361"
                        z3="7.00646071"
                        zFract="0.36876109"/>
                  <atom elementType="C"
                        id="a37"
                        x3="13.32865205"
                        xFract="0.54079862"
                        y3="9.22107038"
                        yFract="0.71933682"
                        z3="7.01513269"
                        zFract="0.36921751"/>
                  <atom elementType="C"
                        id="a38"
                        x3="13.3408105"
                        xFract="0.48598376"
                        y3="10.64745632"
                        yFract="0.83060936"
                        z3="7.0186"
                        zFract="0.3694"/>
                  <atom elementType="C"
                        id="a39"
                        x3="14.58106449"
                        xFract="0.54264649"
                        y3="11.34293723"
                        yFract="0.88486391"
                        z3="7.01926899"
                        zFract="0.36943521"/>
                  <atom elementType="C"
                        id="a40"
                        x3="17.0578098"
                        xFract="0.65472457"
                        y3="12.75936189"
                        yFract="0.99535937"
                        z3="7.01855383"
                        zFract="0.36939757"/>
                  <atom elementType="C"
                        id="a41"
                        x3="10.87946593"
                        xFract="0.70898107"
                        y3="0.66714458"
                        yFract="0.05204403"
                        z3="7.01759851"
                        zFract="0.36934729"/>
                  <atom elementType="C"
                        id="a42"
                        x3="10.85519683"
                        xFract="0.65160245"
                        y3="2.09616505"
                        yFract="0.16352209"
                        z3="7.01034279"
                        zFract="0.36896541"/>
                  <atom elementType="C"
                        id="a43"
                        x3="12.11678713"
                        xFract="0.70947805"
                        y3="2.79750635"
                        yFract="0.21823381"
                        z3="7.01119266"
                        zFract="0.36901014"/>
                  <atom elementType="C"
                        id="a44"
                        x3="13.25053071"
                        xFract="0.70392103"
                        y3="4.90367702"
                        yFract="0.38253644"
                        z3="7.00577728"
                        zFract="0.36872512"/>
                  <atom elementType="C"
                        id="a45"
                        x3="13.26156436"
                        xFract="0.64858756"
                        y3="6.34141072"
                        yFract="0.49469422"
                        z3="7.00377506"
                        zFract="0.36861974"/>
                  <atom elementType="C"
                        id="a46"
                        x3="14.52027251"
                        xFract="0.70574441"
                        y3="7.05618707"
                        yFract="0.55045401"
                        z3="7.0100918"
                        zFract="0.3689522"/>
                  <atom elementType="C"
                        id="a47"
                        x3="14.55070373"
                        xFract="0.65195642"
                        y3="8.48789578"
                        yFract="0.66214178"
                        z3="7.01543707"
                        zFract="0.36923353"/>
                  <atom elementType="C"
                        id="a48"
                        x3="15.79439398"
                        xFract="0.70830317"
                        y3="9.19742948"
                        yFract="0.71749259"
                        z3="7.01931345"
                        zFract="0.36943755"/>
                  <atom elementType="C"
                        id="a49"
                        x3="15.80808458"
                        xFract="0.65353583"
                        y3="10.62525087"
                        yFract="0.82887711"
                        z3="7.02122257"
                        zFract="0.36953803"/>
                  <atom elementType="C"
                        id="a50"
                        x3="17.04559074"
                        xFract="0.7093752"
                        y3="11.33708145"
                        yFract="0.8844071"
                        z3="7.02265403"
                        zFract="0.36961337"/>
                  <atom elementType="C"
                        id="a51"
                        x3="19.5132305"
                        xFract="0.81974589"
                        y3="12.78150837"
                        yFract="0.99708702"
                        z3="7.02102858"
                        zFract="0.36952782"/>
                  <atom elementType="C"
                        id="a52"
                        x3="13.34475648"
                        xFract="0.87511105"
                        y3="0.67796267"
                        yFract="0.05288795"
                        z3="7.01926557"
                        zFract="0.36943503"/>
                  <atom elementType="C"
                        id="a53"
                        x3="13.34690224"
                        xFract="0.8197878"
                        y3="2.10004006"
                        yFract="0.16382438"
                        z3="7.01512357"
                        zFract="0.36921703"/>
                  <atom elementType="C"
                        id="a54"
                        x3="14.58064485"
                        xFract="0.8751088"
                        y3="2.81864181"
                        yFract="0.21988259"
                        z3="7.0114427"
                        zFract="0.3690233"/>
                  <atom elementType="C"
                        id="a55"
                        x3="14.53693652"
                        xFract="0.81690657"
                        y3="4.23510801"
                        yFract="0.33038129"
                        z3="7.00816368"
                        zFract="0.36885072"/>
                  <atom elementType="C"
                        id="a56"
                        x3="15.79016551"
                        xFract="0.87371135"
                        y3="4.94942045"
                        yFract="0.38610489"
                        z3="7.00565188"
                        zFract="0.36871852"/>
                  <atom elementType="C"
                        id="a57"
                        x3="15.77915857"
                        xFract="0.81766303"
                        y3="6.36730582"
                        yFract="0.4967143"
                        z3="7.00856705"
                        zFract="0.36887195"/>
                  <atom elementType="C"
                        id="a58"
                        x3="17.02604878"
                        xFract="0.87420217"
                        y3="7.07744957"
                        yFract="0.5521127"
                        z3="7.00810953"
                        zFract="0.36884787"/>
                  <atom elementType="C"
                        id="a59"
                        x3="17.03360383"
                        xFract="0.81930392"
                        y3="8.49800011"
                        yFract="0.66293002"
                        z3="7.01558356"
                        zFract="0.36924124"/>
                  <atom elementType="C"
                        id="a60"
                        x3="18.27275004"
                        xFract="0.87497207"
                        y3="9.21706103"
                        yFract="0.71902405"
                        z3="7.016415"
                        zFract="0.369285"/>
                  <atom elementType="C"
                        id="a61"
                        x3="18.27898654"
                        xFract="0.81997017"
                        y3="10.63798511"
                        yFract="0.82987051"
                        z3="7.02255694"
                        zFract="0.36960826"/>
                  <atom elementType="C"
                        id="a62"
                        x3="19.51101842"
                        xFract="0.87510569"
                        y3="11.35837907"
                        yFract="0.88606853"
                        z3="7.02241045"
                        zFract="0.36960055"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.43187109"
                        xFract="0.3212046"
                        y3="6.36948233"
                        yFract="0.49688409"
                        z3="6.9756999"
                        zFract="0.3671421"/>
                  <atom elementType="C"
                        id="a64"
                        x3="5.9998043"
                        xFract="0.20954955"
                        y3="5.01959762"
                        yFract="0.39157942"
                        z3="6.97397337"
                        zFract="0.36705123"/>
                  <atom elementType="C"
                        id="a65"
                        x3="9.64381527"
                        xFract="0.54056356"
                        y3="2.84477227"
                        yFract="0.22192103"
                        z3="7.00035639"
                        zFract="0.36843981"/>
                  <atom elementType="N"
                        id="a66"
                        x3="7.2270465"
                        xFract="0.38161824"
                        y3="2.73379821"
                        yFract="0.21326393"
                        z3="6.99013705"
                        zFract="0.36790195"/>
                  <atom elementType="N"
                        id="a67"
                        x3="12.05420471"
                        xFract="0.6518147"
                        y3="4.16746602"
                        yFract="0.32510453"
                        z3="7.00565815"
                        zFract="0.36871885"/>
                  <atom elementType="N"
                        id="a68"
                        x3="10.8298161"
                        xFract="0.4781597"
                        y3="6.49887734"
                        yFract="0.50697821"
                        z3="6.98271147"
                        zFract="0.36751113"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="10.16471733"
                        xFract="0.49994795"
                        y3="4.78829187"
                        yFract="0.37353523"
                        z3="6.98688653"
                        zFract="0.36773087"/>
                  <atom elementType="Ni"
                        id="a70"
                        x3="7.80851414"
                        xFract="0.35411246"
                        y3="4.4461146"
                        yFract="0.34684194"
                        z3="6.97204639"
                        zFract="0.36694981"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a58" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a60" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a62" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a66" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a68" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a34 a65" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a65" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a67" order="S"/>
                  <bond atomRefs2="a43 a53" order="S"/>
                  <bond atomRefs2="a44 a67" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a51 a62" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="C65FeN3Ni">
                  <atomArray count="65 1 3 1" elementType="C Fe N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">937.2540000000006</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</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-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">293.0000</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">0.05</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:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE Fe 06Sep2000|PAW_PBE Ni 02Aug2007</array>
                  <array dictRef="cc:atomType" size="4">C N Fe Ni</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 14.001 55.847 58.690</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">4.000 5.000 8.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">65 3 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">Aut_ mesh</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">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1140">-23.2868 -23.1164 -22.8518 -21.9875 -21.6247 -21.5662 -21.5106 -21.1690 -20.8924 -20.4682 -20.3080 -20.2062 -20.1295 -19.9560 -19.8944 -19.7867 -19.7052 -19.3533 -19.0780 -18.6760 -18.1718 -18.0742 -17.9435 -17.9114 -17.8967 -17.8633 -17.7962 -17.7297 -17.5512 -17.3310 -17.2648 -16.9064 -16.5896 -16.1130 -15.9418 -15.8466 -15.7636 -15.3466 -15.2583 -14.8100 -14.5963 -14.4714 -14.4436 -14.3271 -14.3204 -14.2710 -14.1718 -14.0919 -14.0469 -13.5113 -13.2613 -13.1887 -13.1797 -12.7678 -12.6276 -12.5447 -12.4767 -11.8896 -11.6462 -11.4206 -11.3658 -11.2541 -10.9385 -10.9239 -10.8443 -10.8137 -10.7957 -10.7665 -10.7391 -10.7003 -10.6427 -10.5637 -10.4632 -10.3923 -10.1094 -10.0041 -9.9615 -9.8196 -9.8080 -9.6130 -9.5791 -9.5638 -9.4802 -9.4278 -9.3045 -9.2490 -9.2146 -9.1584 -9.0531 -8.9874 -8.8286 -8.7783 -8.6968 -8.6911 -8.6028 -8.5498 -8.5339 -8.4078 -8.3630 -8.2436 -8.1670 -8.1351 -8.1313 -8.0394 -7.9816 -7.9100 -7.7628 -7.5877 -7.5735 -7.5440 -7.4194 -7.3728 -7.3183 -7.2824 -7.1910 -7.0553 -7.0293 -6.9405 -6.7252 -6.5767 -6.3788 -6.0386 -6.0337 -5.7997 -5.7633 -5.6705 -5.5166 -5.4626 -5.4419 -5.4303 -5.4085 -5.3569 -5.3182 -5.2450 -5.2142 -5.1917 -5.1228 -5.0112 -4.7667 -4.4874 -4.2532 -4.2420 -4.1111 -3.9563 -3.8611 -3.5607 -3.0535 -2.6728 -2.5152 -2.3561 -1.8335 -1.1977 -0.9751 -0.9122 -0.8884 -0.8118 -0.5840 -0.3722 -0.3182 -0.2616 -0.2566 -0.2372 -0.2130 -0.1717 0.5863 0.6985 0.7277 1.2438 1.3842 1.4116 1.4590 1.4804 1.4988 1.5365 1.5928 1.6793 1.7192 1.9913 2.1003 2.1714 2.2476 2.2770 2.3067 2.3199 2.3284 2.5366 2.5511 2.5589 2.5624 2.5700 2.5823 2.6588 2.6728 2.8658 2.9980 3.0453 3.1147 3.1778 3.1847 3.2070 3.2412 3.2559 3.2659 3.4367 3.4691 3.5655 3.5895 3.6075 3.6113 3.6212 3.6538 3.6612 3.8665 3.9066 3.9665 3.9815 4.0470 4.0718 4.0803 4.0934 4.0955 4.0965 4.1169 4.1324 4.1411 4.1424 4.1586 4.1637 -23.2848 -23.1162 -22.8582 -21.9535 -21.7883 -21.5145 -21.2880 -21.1705 -20.9333 -20.6349 -20.5312 -20.3185 -20.1174 -19.9336 -19.6991 -19.6077 -19.3631 -19.1566 -18.9990 -18.8569 -18.6767 -18.5744 -18.2855 -18.0447 -17.8497 -17.8001 -17.5321 -17.4200 -17.3340 -17.0852 -17.0193 -16.8774 -16.6365 -16.2288 -15.9432 -15.6564 -15.5839 -15.4111 -15.2918 -15.2330 -15.1357 -14.8514 -14.7523 -14.5051 -14.3152 -14.0710 -13.8326 -13.7656 -13.5257 -13.3686 -13.2754 -13.1130 -12.9269 -12.8251 -12.6175 -12.3197 -12.1420 -11.9491 -11.8587 -11.8239 -11.7247 -11.5508 -11.4804 -11.2214 -11.1230 -10.9627 -10.8150 -10.7347 -10.5084 -10.3566 -10.3208 -10.2234 -10.1056 -10.0734 -10.0061 -9.9914 -9.9485 -9.8480 -9.7418 -9.6509 -9.6349 -9.5375 -9.4374 -9.3867 -9.3083 -9.2412 -9.1948 -9.1493 -9.0478 -9.0295 -8.9949 -8.9113 -8.8847 -8.8315 -8.7628 -8.6873 -8.6578 -8.4520 -8.3323 -8.3067 -8.1743 -8.0961 -8.0695 -7.9488 -7.9108 -7.8441 -7.7970 -7.6651 -7.5074 -7.5033 -7.4374 -7.2890 -7.1911 -7.0673 -7.0012 -6.9383 -6.7899 -6.7324 -6.5983 -6.5275 -6.4318 -6.3472 -6.2401 -6.2048 -6.1452 -5.9355 -5.9301 -5.6250 -5.5562 -5.4023 -5.3404 -5.2266 -5.2043 -5.1429 -5.0115 -4.9634 -4.7589 -4.7195 -4.6606 -4.4636 -4.2429 -4.2386 -4.1732 -4.0630 -3.8598 -3.8030 -3.2498 -2.7620 -2.3841 -1.9254 -1.7746 -1.3649 -1.1930 -1.0818 -0.9800 -0.8913 -0.7851 -0.7391 -0.5137 -0.2992 -0.0910 0.1566 0.3120 0.4965 0.6846 0.7493 0.8744 0.9751 1.0010 1.2390 1.2656 1.3479 1.5491 1.6983 1.7577 1.8270 1.8578 1.8946 1.9976 2.0623 2.0756 2.1515 2.1586 2.2511 2.3537 2.3745 2.4131 2.4595 2.5922 2.6871 2.7700 2.9011 2.9446 2.9643 2.9696 3.0010 3.0480 3.1395 3.1681 3.2038 3.2429 3.2651 3.2866 3.3321 3.3468 3.3830 3.4350 3.5047 3.5620 3.5765 3.5964 3.6383 3.6946 3.8022 3.8321 3.9272 3.9640 3.9873 3.9956 4.0955 4.1226 4.1477 4.1795 4.2287 4.2582 4.3087 4.3191 4.4370 -23.2838 -23.1196 -22.8544 -21.9605 -21.7690 -21.5364 -21.3278 -21.1490 -20.8946 -20.6190 -20.5087 -20.2145 -20.1698 -20.0906 -19.7963 -19.4628 -19.4107 -19.1435 -19.0230 -18.8051 -18.6724 -18.4809 -18.2619 -17.9884 -17.9119 -17.8135 -17.6184 -17.4341 -17.2843 -17.2145 -17.0501 -16.9038 -16.5560 -16.2027 -15.9085 -15.7272 -15.5088 -15.3973 -15.3261 -15.1932 -15.0501 -14.8087 -14.7268 -14.5489 -14.3100 -14.0308 -13.9153 -13.8620 -13.6749 -13.3843 -13.2582 -13.0796 -12.8891 -12.7970 -12.6401 -12.3699 -12.1466 -12.0219 -11.7968 -11.7368 -11.5307 -11.4201 -11.3860 -11.3603 -11.1745 -10.9540 -10.9120 -10.7494 -10.5465 -10.4078 -10.3510 -10.3294 -10.1211 -10.0728 -9.9742 -9.9308 -9.8498 -9.8161 -9.7469 -9.7142 -9.7065 -9.5762 -9.3992 -9.3326 -9.2542 -9.2318 -9.2224 -9.1189 -9.0630 -9.0475 -9.0162 -8.9596 -8.8638 -8.8430 -8.7263 -8.6240 -8.5587 -8.4698 -8.3580 -8.2763 -8.2599 -8.0669 -8.0598 -7.9353 -7.9064 -7.7775 -7.7625 -7.7135 -7.6740 -7.6049 -7.3452 -7.3340 -7.1620 -7.0841 -6.9929 -6.9645 -6.7920 -6.7411 -6.5805 -6.5637 -6.4246 -6.3816 -6.2331 -6.2027 -6.1123 -5.9040 -5.8287 -5.6478 -5.4426 -5.4164 -5.3110 -5.2458 -5.2143 -5.1907 -5.0116 -4.9842 -4.7531 -4.7200 -4.6819 -4.4795 -4.2813 -4.2422 -4.1950 -4.1111 -3.8605 -3.6475 -3.3911 -2.6395 -2.3675 -2.0690 -1.5990 -1.3572 -1.1324 -1.0830 -0.9780 -0.9183 -0.8332 -0.7408 -0.5053 -0.2702 -0.1606 -0.0873 0.2861 0.5298 0.6850 0.7710 0.9664 0.9759 1.0187 1.2689 1.3036 1.3963 1.5517 1.7100 1.7579 1.8352 1.8529 1.8773 1.9838 2.0626 2.0668 2.1513 2.2586 2.3436 2.3587 2.3814 2.4175 2.4360 2.5211 2.6791 2.7467 2.8288 2.9451 2.9526 2.9651 2.9834 3.0467 3.1240 3.1835 3.2025 3.2238 3.2660 3.2892 3.3036 3.3417 3.3674 3.3972 3.4962 3.5491 3.5746 3.5911 3.6229 3.6404 3.8118 3.8696 3.9281 3.9374 3.9949 4.0285 4.0540 4.0923 4.1289 4.1804 4.2180 4.2660 4.3127 4.3519 4.4071 -23.2845 -23.1190 -22.8527 -21.9493 -21.8261 -21.5218 -21.2579 -21.0848 -20.9127 -20.7281 -20.5326 -20.3458 -20.1741 -19.9985 -19.6328 -19.5290 -19.3211 -19.1442 -18.8812 -18.8367 -18.7369 -18.5920 -18.4063 -18.0889 -17.9242 -17.7002 -17.6711 -17.5438 -17.1343 -17.0227 -16.9864 -16.7944 -16.5857 -16.2507 -16.0001 -15.7333 -15.5978 -15.4136 -15.3300 -15.1497 -15.0609 -14.9853 -14.7424 -14.5719 -14.3422 -13.9837 -13.8725 -13.6542 -13.5634 -13.3641 -13.2177 -13.0189 -12.9679 -12.8325 -12.6438 -12.3017 -12.1785 -12.0400 -11.9583 -11.7791 -11.6867 -11.5949 -11.4084 -11.3138 -11.0963 -10.9190 -10.8001 -10.6884 -10.5154 -10.3390 -10.2930 -10.1708 -10.1349 -10.0650 -10.0619 -9.9498 -9.8611 -9.8591 -9.8022 -9.7129 -9.6366 -9.5180 -9.4573 -9.3769 -9.3248 -9.2714 -9.2471 -9.2099 -9.0359 -9.0212 -9.0142 -8.9278 -8.8086 -8.7743 -8.7452 -8.6529 -8.5531 -8.5480 -8.3261 -8.3192 -8.2223 -8.1983 -8.1241 -7.9782 -7.8828 -7.8068 -7.6774 -7.6407 -7.5861 -7.4649 -7.3716 -7.2583 -7.1281 -7.0849 -7.0511 -6.9079 -6.8621 -6.6960 -6.6532 -6.4337 -6.3680 -6.3542 -6.2694 -6.2672 -6.1796 -5.9513 -5.8570 -5.7106 -5.6705 -5.4656 -5.3525 -5.2914 -5.1763 -5.1364 -5.0127 -4.7923 -4.7526 -4.7330 -4.6436 -4.4440 -4.2499 -4.2414 -4.0826 -3.9807 -3.8610 -3.8227 -3.3651 -2.8179 -2.3828 -2.0643 -1.5313 -1.3525 -1.1053 -1.0544 -0.9962 -0.9063 -0.8999 -0.6960 -0.5115 -0.3404 -0.2127 0.1111 0.2607 0.5499 0.6833 0.7907 0.9187 0.9810 1.0145 1.2558 1.2844 1.3641 1.5491 1.7149 1.7570 1.8245 1.8438 1.8760 1.9627 2.0628 2.0987 2.1525 2.2127 2.3265 2.3625 2.3713 2.4120 2.4570 2.5793 2.6904 2.7284 2.8177 2.9382 2.9618 2.9699 2.9884 2.9966 3.1195 3.1709 3.1847 3.2722 3.2867 3.3026 3.3236 3.3511 3.3694 3.4095 3.4613 3.5713 3.5825 3.6072 3.6530 3.6945 3.7847 3.8203 3.9190 3.9641 4.0039 4.0804 4.1311 4.1522 4.1691 4.1930 4.2446 4.2639 4.2777 4.3160 4.3995 -23.2831 -23.1192 -22.8568 -21.9270 -21.8499 -21.5074 -21.2651 -21.0486 -20.8296 -20.7956 -20.6080 -20.5033 -20.2017 -19.6891 -19.5548 -19.5015 -19.3329 -19.2202 -19.0642 -18.7726 -18.6768 -18.4930 -18.3678 -18.3057 -18.2105 -17.8880 -17.4871 -17.2180 -17.1164 -17.0162 -16.9330 -16.7137 -16.4985 -16.2488 -16.0754 -15.8621 -15.6792 -15.5518 -15.3619 -15.1481 -14.9168 -14.8044 -14.6676 -14.5546 -14.4821 -14.3283 -14.1506 -13.7523 -13.4302 -13.1454 -12.9681 -12.7147 -12.5743 -12.5396 -12.4725 -12.4004 -12.3776 -12.3184 -12.1773 -12.1062 -11.9710 -11.7353 -11.4052 -11.2945 -10.9751 -10.9004 -10.7766 -10.4986 -10.4503 -10.3221 -10.2683 -10.2023 -10.1536 -10.1091 -10.0491 -10.0124 -9.9218 -9.8193 -9.6783 -9.6129 -9.5705 -9.4928 -9.4361 -9.3599 -9.3464 -9.3078 -9.2594 -9.2276 -9.1982 -9.1154 -8.9971 -8.9758 -8.7671 -8.7182 -8.6150 -8.5841 -8.5557 -8.5162 -8.4273 -8.3719 -8.3236 -8.2328 -8.0791 -8.0596 -8.0144 -7.8667 -7.6871 -7.6266 -7.5578 -7.3223 -7.2409 -7.1574 -7.1015 -7.0321 -6.9493 -6.8528 -6.7677 -6.7637 -6.6402 -6.6346 -6.4067 -6.3253 -6.3099 -6.2227 -6.0356 -6.0012 -5.9876 -5.9702 -5.8922 -5.6074 -5.2094 -5.1763 -5.1422 -5.0118 -4.8539 -4.7601 -4.7485 -4.6887 -4.5764 -4.3821 -4.3167 -4.2393 -4.2019 -4.0649 -3.8970 -3.8600 -3.3847 -2.7488 -2.3891 -1.8599 -1.5884 -1.4576 -1.2152 -1.1221 -1.0653 -0.9169 -0.8998 -0.6969 -0.4868 -0.2316 -0.0738 -0.0551 0.4326 0.4856 0.7723 0.8274 0.8702 0.9569 1.0438 1.1969 1.4423 1.6551 1.6877 1.7255 1.7286 1.7614 1.7905 1.7964 1.9077 1.9460 1.9541 1.9669 1.9845 2.3494 2.5250 2.5494 2.5801 2.5978 2.6019 2.6421 2.6676 2.6891 2.7457 2.7961 2.8598 2.8711 2.8824 2.9821 3.0139 3.1616 3.2481 3.4031 3.4317 3.4599 3.4831 3.5088 3.5344 3.5559 3.5622 3.6592 3.7211 3.7630 3.7693 3.7782 3.7823 3.7890 3.8380 3.8578 3.9037 4.0021 4.0703 4.1374 4.1912 4.2943 4.3457 4.3831 4.4024 4.4190</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1140">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.04076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.43627 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.01721 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1140">-23.2847 -23.1508 -22.8606 -21.9879 -21.6227 -21.5668 -21.5108 -21.1701 -20.8962 -20.4710 -20.3114 -20.2083 -20.1287 -19.9559 -19.8960 -19.7903 -19.7076 -19.3626 -19.0813 -18.6774 -18.1827 -18.0784 -17.9466 -17.9116 -17.8988 -17.8639 -17.7953 -17.7332 -17.5552 -17.3318 -17.2655 -16.9038 -16.6093 -16.1168 -15.9455 -15.8440 -15.7668 -15.3526 -15.2655 -14.8153 -14.5950 -14.4728 -14.4464 -14.3303 -14.3235 -14.2717 -14.1720 -14.0929 -14.0556 -13.5146 -13.2628 -13.1925 -13.1790 -12.7699 -12.6312 -12.5463 -12.4818 -11.8878 -11.6501 -11.4197 -11.3697 -11.2572 -10.9389 -10.9221 -10.8430 -10.8101 -10.7929 -10.7645 -10.7390 -10.6995 -10.6437 -10.5642 -10.4618 -10.3999 -10.1123 -9.9998 -9.9748 -9.8198 -9.8105 -9.6203 -9.5769 -9.5677 -9.4897 -9.4290 -9.3021 -9.2647 -9.2107 -9.1508 -9.0473 -8.9764 -8.8266 -8.7746 -8.6960 -8.6938 -8.5981 -8.5425 -8.5123 -8.3887 -8.3830 -8.2434 -8.1706 -8.1360 -8.1093 -8.0491 -7.9185 -7.8999 -7.7677 -7.5778 -7.5742 -7.5564 -7.4291 -7.3480 -7.3138 -7.2744 -7.1694 -7.0491 -7.0468 -6.8748 -6.7283 -6.5853 -6.3818 -6.0299 -6.0257 -5.7600 -5.7418 -5.5650 -5.4743 -5.4500 -5.4361 -5.4153 -5.3724 -5.3588 -5.2964 -5.2255 -5.2026 -5.1667 -5.1107 -4.7492 -4.2786 -4.0289 -3.9154 -3.7477 -3.3061 -3.2506 -3.0213 -2.9338 -2.6290 -2.3444 -2.2781 -1.9312 -1.7828 -1.1548 -0.9602 -0.8917 -0.7831 -0.5862 -0.3920 -0.3637 -0.3240 -0.2763 -0.2621 -0.2442 -0.2264 -0.1759 0.6064 0.7286 0.7407 1.2763 1.4054 1.4138 1.4565 1.4780 1.5248 1.5395 1.6140 1.7028 1.7438 1.9793 2.0923 2.1963 2.2382 2.2665 2.2929 2.3071 2.3182 2.5223 2.5277 2.5379 2.5438 2.5521 2.5659 2.6475 2.6716 2.8582 3.0528 3.0886 3.1748 3.1876 3.2038 3.2102 3.2390 3.2481 3.2790 3.4199 3.4666 3.5521 3.5679 3.5854 3.5921 3.5999 3.6390 3.6841 3.9212 3.9426 3.9681 3.9989 4.0514 4.0684 4.0756 4.0832 4.0872 4.0897 4.1170 4.1259 4.1275 4.1333 4.1386 4.1516 -23.2825 -23.1510 -22.8668 -21.9534 -21.7879 -21.5149 -21.2888 -21.1700 -20.9364 -20.6364 -20.5344 -20.3195 -20.1202 -19.9349 -19.7009 -19.6124 -19.3678 -19.1580 -19.0048 -18.8606 -18.6774 -18.5782 -18.2898 -18.0464 -17.8515 -17.8025 -17.5368 -17.4232 -17.3374 -17.0859 -17.0195 -16.8790 -16.6480 -16.2335 -15.9489 -15.6610 -15.5860 -15.4126 -15.2933 -15.2335 -15.1395 -14.8578 -14.7534 -14.5084 -14.3193 -14.0750 -13.8363 -13.7671 -13.5300 -13.3705 -13.2769 -13.1197 -12.9261 -12.8244 -12.6211 -12.3196 -12.1461 -11.9499 -11.8583 -11.8249 -11.7251 -11.5510 -11.4815 -11.2215 -11.1242 -10.9621 -10.8158 -10.7341 -10.5063 -10.3541 -10.3276 -10.2248 -10.1054 -10.0806 -10.0086 -10.0040 -9.9486 -9.8441 -9.7388 -9.6484 -9.6453 -9.5367 -9.4390 -9.3858 -9.3061 -9.2391 -9.2111 -9.1381 -9.0421 -9.0401 -8.9878 -8.9087 -8.8848 -8.8232 -8.7610 -8.6708 -8.6683 -8.4188 -8.3443 -8.2989 -8.1577 -8.0968 -8.0668 -7.9180 -7.9136 -7.8258 -7.8065 -7.6545 -7.5093 -7.4897 -7.3990 -7.3008 -7.2006 -7.0489 -6.9580 -6.9468 -6.7930 -6.7290 -6.5815 -6.5374 -6.4303 -6.3276 -6.2214 -6.2034 -6.1447 -5.9341 -5.9169 -5.6156 -5.4134 -5.3751 -5.2719 -5.2081 -5.1838 -5.1366 -4.8842 -4.7413 -4.7254 -4.6342 -4.2889 -4.1561 -3.9512 -3.9150 -3.4165 -3.3067 -3.3019 -2.8384 -2.4767 -2.2780 -1.9525 -1.9013 -1.7622 -1.3441 -1.1898 -1.0848 -0.9827 -0.7801 -0.7387 -0.5045 -0.3458 -0.3006 -0.0921 0.1744 0.3110 0.5046 0.7013 0.7577 0.8709 0.9851 0.9998 1.2511 1.2947 1.3814 1.5424 1.7056 1.7389 1.8390 1.8563 1.9126 1.9991 2.0431 2.0720 2.1430 2.1784 2.2494 2.3323 2.3576 2.4284 2.4832 2.6134 2.6777 2.7571 2.8918 2.9366 2.9523 2.9596 3.0161 3.0449 3.1349 3.2038 3.2104 3.2366 3.2588 3.3113 3.3254 3.3344 3.3688 3.4215 3.5117 3.5451 3.5613 3.6076 3.6251 3.7212 3.8169 3.8446 3.9169 3.9554 3.9744 3.9967 4.0934 4.1206 4.1459 4.1705 4.2283 4.2452 4.3193 4.3293 4.4449 -23.2811 -23.1545 -22.8635 -21.9600 -21.7692 -21.5366 -21.3277 -21.1500 -20.8967 -20.6195 -20.5135 -20.2155 -20.1725 -20.0923 -19.8004 -19.4645 -19.4141 -19.1479 -19.0275 -18.8083 -18.6729 -18.4855 -18.2639 -17.9915 -17.9152 -17.8186 -17.6209 -17.4359 -17.2857 -17.2209 -17.0502 -16.9034 -16.5678 -16.2039 -15.9151 -15.7303 -15.5075 -15.3987 -15.3325 -15.1966 -15.0568 -14.8099 -14.7284 -14.5544 -14.3152 -14.0310 -13.9162 -13.8690 -13.6758 -13.3874 -13.2595 -13.0836 -12.8894 -12.7963 -12.6421 -12.3737 -12.1510 -12.0229 -11.7979 -11.7368 -11.5316 -11.4166 -11.3867 -11.3602 -11.1760 -10.9528 -10.9136 -10.7493 -10.5489 -10.4092 -10.3481 -10.3363 -10.1308 -10.0674 -9.9725 -9.9296 -9.8505 -9.8373 -9.7495 -9.7130 -9.7062 -9.5657 -9.4038 -9.3294 -9.2663 -9.2293 -9.2190 -9.1158 -9.0708 -9.0469 -9.0115 -8.9587 -8.8678 -8.8347 -8.7251 -8.6109 -8.5677 -8.4355 -8.3440 -8.2668 -8.2523 -8.0751 -8.0519 -7.9154 -7.9129 -7.7889 -7.7554 -7.7177 -7.6565 -7.5769 -7.3524 -7.2666 -7.1754 -7.0921 -7.0003 -6.9578 -6.7491 -6.7377 -6.5821 -6.5447 -6.4257 -6.3722 -6.2273 -6.1929 -6.1027 -5.8920 -5.8329 -5.5261 -5.4291 -5.3703 -5.3023 -5.2184 -5.1891 -5.1715 -4.9545 -4.7358 -4.7007 -4.6266 -4.3634 -4.1204 -3.9160 -3.9123 -3.4622 -3.3047 -3.2830 -2.8645 -2.4112 -2.2785 -2.0474 -1.9416 -1.5582 -1.3416 -1.1415 -1.0756 -0.9759 -0.8344 -0.7436 -0.4942 -0.3691 -0.2735 -0.1539 -0.0668 0.2902 0.5250 0.6987 0.7619 0.9612 0.9867 1.0304 1.2783 1.3269 1.4217 1.5504 1.7156 1.7407 1.8427 1.8523 1.8995 1.9966 2.0441 2.0638 2.1718 2.2634 2.3328 2.3385 2.3696 2.4327 2.4694 2.5440 2.6708 2.7394 2.8148 2.9367 2.9444 2.9569 2.9957 3.0427 3.1256 3.1768 3.2077 3.2284 3.2605 3.2828 3.3291 3.3417 3.3556 3.3786 3.4994 3.5446 3.5620 3.6151 3.6206 3.6358 3.8220 3.8791 3.9250 3.9315 3.9825 4.0167 4.0657 4.0979 4.1290 4.1638 4.2095 4.2648 4.3206 4.3407 4.4062 -23.2817 -23.1542 -22.8614 -21.9493 -21.8258 -21.5223 -21.2571 -21.0865 -20.9143 -20.7294 -20.5352 -20.3505 -20.1760 -19.9999 -19.6365 -19.5305 -19.3237 -19.1486 -18.8840 -18.8423 -18.7381 -18.5947 -18.4110 -18.0921 -17.9287 -17.7020 -17.6715 -17.5471 -17.1372 -17.0243 -16.9873 -16.7959 -16.5951 -16.2566 -16.0097 -15.7349 -15.5991 -15.4208 -15.3302 -15.1501 -15.0620 -14.9840 -14.7519 -14.5763 -14.3442 -13.9856 -13.8741 -13.6613 -13.5650 -13.3665 -13.2231 -13.0190 -12.9692 -12.8307 -12.6486 -12.3055 -12.1816 -12.0417 -11.9585 -11.7776 -11.6864 -11.5960 -11.4077 -11.3151 -11.0978 -10.9185 -10.7990 -10.6915 -10.5107 -10.3446 -10.2930 -10.1697 -10.1352 -10.0832 -10.0555 -9.9482 -9.8625 -9.8597 -9.8110 -9.7076 -9.6359 -9.5151 -9.4533 -9.3919 -9.3237 -9.2674 -9.2538 -9.2078 -9.0304 -9.0261 -9.0131 -8.9276 -8.8030 -8.7820 -8.7322 -8.6464 -8.5623 -8.5169 -8.3176 -8.3067 -8.2160 -8.2117 -8.1226 -7.9911 -7.8698 -7.8136 -7.6818 -7.5934 -7.5448 -7.4560 -7.3230 -7.2658 -7.1220 -7.0918 -7.0404 -6.8884 -6.8680 -6.6848 -6.6503 -6.4313 -6.3619 -6.3600 -6.2710 -6.2571 -6.1779 -5.9358 -5.8371 -5.6901 -5.6095 -5.4296 -5.3496 -5.2907 -5.1545 -4.9331 -4.7569 -4.7412 -4.6991 -4.6242 -4.2857 -4.0852 -3.9163 -3.9033 -3.5124 -3.3057 -3.2764 -2.9360 -2.5292 -2.2783 -1.9940 -1.9503 -1.5300 -1.3240 -1.1057 -1.0525 -0.9834 -0.9098 -0.6906 -0.5080 -0.3565 -0.3347 -0.2107 0.1090 0.2511 0.5605 0.6975 0.7823 0.9275 0.9920 1.0218 1.2603 1.3137 1.3965 1.5455 1.7206 1.7391 1.8186 1.8557 1.9014 1.9741 2.0447 2.0899 2.1709 2.2120 2.3292 2.3403 2.3679 2.4481 2.4675 2.5889 2.6839 2.7289 2.8026 2.9374 2.9465 2.9539 2.9869 3.0114 3.1055 3.1719 3.2235 3.2567 3.2833 3.3081 3.3182 3.3383 3.3569 3.3881 3.4727 3.5502 3.5639 3.6138 3.6430 3.7112 3.8035 3.8509 3.9171 3.9632 3.9833 4.0726 4.1306 4.1511 4.1701 4.1901 4.2356 4.2535 4.2788 4.3240 4.4043 -23.2803 -23.1545 -22.8655 -21.9258 -21.8507 -21.5080 -21.2659 -21.0486 -20.8304 -20.7956 -20.6123 -20.5069 -20.2049 -19.6916 -19.5569 -19.5022 -19.3384 -19.2228 -19.0710 -18.7745 -18.6776 -18.4949 -18.3715 -18.3079 -18.2140 -17.8937 -17.4901 -17.2200 -17.1193 -17.0169 -16.9369 -16.7180 -16.5025 -16.2504 -16.0853 -15.8646 -15.6850 -15.5550 -15.3619 -15.1502 -14.9197 -14.8063 -14.6687 -14.5592 -14.4848 -14.3336 -14.1536 -13.7576 -13.4356 -13.1496 -12.9677 -12.7168 -12.5752 -12.5438 -12.4720 -12.3994 -12.3782 -12.3210 -12.1760 -12.1050 -11.9760 -11.7352 -11.4043 -11.2989 -10.9732 -10.8999 -10.7797 -10.4990 -10.4507 -10.3193 -10.2706 -10.2035 -10.1692 -10.1093 -10.0439 -10.0246 -9.9198 -9.8202 -9.6713 -9.6226 -9.5704 -9.4908 -9.4318 -9.3570 -9.3527 -9.2935 -9.2536 -9.2237 -9.2066 -9.1118 -9.0077 -8.9775 -8.7637 -8.7229 -8.6101 -8.5892 -8.5599 -8.4957 -8.4087 -8.3864 -8.3225 -8.2243 -8.0917 -8.0301 -7.9944 -7.8571 -7.6363 -7.6291 -7.5290 -7.3068 -7.2494 -7.1639 -7.1022 -7.0253 -6.9529 -6.8136 -6.7677 -6.7533 -6.6423 -6.6329 -6.3957 -6.3250 -6.2902 -6.2276 -6.0387 -6.0121 -5.9771 -5.9564 -5.8100 -5.5812 -5.1741 -5.1570 -4.9618 -4.8313 -4.7350 -4.7282 -4.6301 -4.5560 -4.3123 -4.1619 -4.0770 -3.9157 -3.5315 -3.3271 -3.3040 -2.8887 -2.4557 -2.2782 -1.9570 -1.8034 -1.5832 -1.4571 -1.2054 -1.1250 -1.0666 -0.9133 -0.7024 -0.4623 -0.3534 -0.2246 -0.0842 -0.0611 0.4395 0.4951 0.7894 0.8354 0.8766 0.9911 1.0676 1.2078 1.4351 1.6576 1.6769 1.7138 1.7337 1.7736 1.7805 1.8294 1.9010 1.9233 1.9349 1.9571 1.9732 2.3909 2.5355 2.5798 2.5893 2.5973 2.6350 2.6509 2.6668 2.7164 2.7415 2.8041 2.8376 2.8479 2.8707 2.9612 2.9927 3.1586 3.2866 3.4082 3.4543 3.4684 3.4754 3.4968 3.5149 3.5387 3.5462 3.6501 3.7239 3.7397 3.7524 3.7582 3.7608 3.7767 3.8294 3.8524 3.8825 3.9947 4.1308 4.1652 4.2263 4.2867 4.3465 4.3752 4.4013 4.4175</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1140">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99909 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.66276 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.87681 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99926 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96738 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="210"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">0.006628 0.011114 -0.012942 -0.004988 0.030597 -0.014260 0.017555 -0.004762 -0.009832 -0.003471 -0.005540 -0.003151 0.019625 -0.014367 -0.001678 -0.007445 0.006424 0.008453 0.011148 0.000216 0.001044 -0.042945 -0.013330 0.007972 0.000704 -0.018411 -0.003545 0.016828 -0.025638 -0.005112 0.023777 -0.000258 -0.012779 0.012417 -0.013503 -0.014332 0.022089 0.018161 -0.014094 -0.014482 0.007023 -0.007177 0.004580 0.008171 0.002360 -0.014227 0.014778 -0.000710 0.028974 -0.020448 0.018978 0.046282 -0.057561 0.014017 0.018479 -0.041054 0.014410 0.009537 0.013078 0.004227 0.001886 -0.022045 -0.007245 -0.009099 -0.000848 -0.013336 0.008406 -0.001750 -0.015447 0.001554 0.009113 -0.012246 -0.000790 0.004275 -0.007271 0.072745 0.046007 0.035982 0.068843 -0.045746 0.051189 0.005007 -0.012249 0.002500 -0.001687 -0.044509 -0.004791 -0.004411 0.008250 -0.019705 -0.014152 0.007963 -0.015807 -0.009367 0.020592 -0.004441 -0.009944 0.011311 -0.001839 -0.039091 0.044319 0.039929 -0.071100 -0.021065 0.039129 -0.004826 -0.009392 -0.008308 -0.003457 -0.012808 -0.010806 0.019860 -0.003010 -0.014333 -0.005444 -0.006515 -0.014627 -0.006300 0.020573 -0.010532 -0.014675 -0.013085 -0.001780 -0.049053 0.055215 -0.004491 0.006818 0.103540 0.030167 -0.033029 -0.020493 0.034024 0.006080 -0.015016 -0.015492 -0.019415 -0.016871 -0.005785 -0.001455 0.003873 -0.014722 -0.004449 -0.002985 -0.013451 -0.008691 -0.013700 -0.010998 -0.005910 -0.020258 -0.013903 -0.012836 0.003704 -0.010842 0.012983 0.040705 -0.012192 0.015391 0.011171 -0.011251 -0.004496 -0.011367 -0.008898 -0.014330 0.014453 -0.012500 -0.006912 0.005443 -0.012377 0.002516 -0.004298 -0.010429 0.015611 0.002668 -0.005532 0.009178 -0.009190 -0.013832 -0.017018 -0.026088 -0.010811 -0.011893 -0.010337 -0.019802 -0.005123 0.002762 -0.016837 0.018130 0.037499 -0.011164 -0.057708 0.033954 -0.001144 -0.015443 0.005882 -0.033751 -0.065283 -0.112031 0.015865 0.077915 -0.044017 -0.005907 -0.004248 0.038910 0.002237 0.017478 0.098183 0.093640 0.020165 -0.025381 0.122113</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="70">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="70">0.001 -0.001 0.001 -0.001 0.000 -0.001 0.000 -0.001 0.000 -0.001 0.001 -0.001 0.001 -0.001 0.001 -0.001 0.000 0.001 -0.001 0.001 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.001 0.001 -0.001 0.001 -0.000 -0.000 -0.001 -0.001 -0.001 0.000 -0.000 0.000 -0.000 0.000 -0.001 0.000 -0.002 -0.001 0.001 -0.001 0.000 -0.000 0.000 -0.000 0.000 -0.001 0.001 -0.001 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000 -0.001 -0.006 -0.006 -0.002 -0.004 -0.003 0.043 -0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="70">0.005 -0.012 0.005 -0.010 0.003 -0.007 0.005 -0.006 0.004 -0.013 0.005 -0.011 0.004 -0.014 0.005 -0.022 0.005 0.005 -0.020 0.006 -0.003 0.004 -0.008 0.005 -0.006 0.002 -0.005 0.005 -0.014 0.005 -0.007 -0.003 -0.005 -0.003 -0.017 0.005 -0.006 0.003 -0.006 0.003 -0.009 0.007 -0.023 -0.014 0.011 -0.008 0.004 -0.005 0.001 -0.007 0.004 -0.016 0.005 -0.010 0.003 -0.007 0.005 -0.008 0.004 -0.006 0.003 -0.005 0.003 -0.043 -0.047 -0.040 -0.012 -0.002 0.007 -0.023</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="70">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.673 0.011</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="70">0.005 -0.012 0.006 -0.011 0.003 -0.007 0.005 -0.007 0.004 -0.014 0.005 -0.011 0.005 -0.014 0.006 -0.024 0.006 0.006 -0.021 0.006 -0.003 0.005 -0.008 0.005 -0.007 0.002 -0.005 0.005 -0.015 0.005 -0.007 -0.003 -0.006 -0.004 -0.019 0.006 -0.007 0.003 -0.006 0.004 -0.010 0.007 -0.024 -0.015 0.013 -0.008 0.005 -0.005 0.001 -0.007 0.005 -0.017 0.005 -0.010 0.004 -0.008 0.005 -0.008 0.005 -0.006 0.004 -0.005 0.001 -0.049 -0.052 -0.043 -0.016 -0.005 1.723 -0.015</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.011</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.338</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">1.684</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">1.356</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-634.78316428</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-634.77397196</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-634.77856812</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.8235</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.801932335</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801932334569594</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="21.98491"
                        xFract="0.98574569"
                        y3="12.80673"
                        yFract="0.99905456"
                        z3="7.01934"
                        zFract="0.36943895"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.0204"
                        xFract="0.04154252"
                        y3="0.70233"
                        yFract="0.05478885"
                        z3="7.01479"
                        zFract="0.36919947"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.82942"
                        xFract="0.98653549"
                        y3="2.12486"
                        yFract="0.16576059"
                        z3="7.0096"
                        zFract="0.36892632"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.26998"
                        xFract="0.04278078"
                        y3="2.83492"
                        yFract="0.22115245"
                        z3="7.00156"
                        zFract="0.36850316"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.05427"
                        xFract="0.98625669"
                        y3="4.25351"
                        yFract="0.33181683"
                        z3="6.99896"
                        zFract="0.36836632"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.50582"
                        xFract="0.04327878"
                        y3="4.96269"
                        yFract="0.38714005"
                        z3="6.99106"
                        zFract="0.36795053"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.27919"
                        xFract="0.98603646"
                        y3="6.38078"
                        yFract="0.49776542"
                        z3="6.99709"
                        zFract="0.36826789"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.71046"
                        xFract="0.041087"
                        y3="7.10538"
                        yFract="0.55429156"
                        z3="6.99479"
                        zFract="0.36814684"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.50981"
                        xFract="0.98553393"
                        y3="8.52516"
                        yFract="0.66504877"
                        z3="7.00679"
                        zFract="0.36877842"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.94597"
                        xFract="0.04134194"
                        y3="9.23881"
                        yFract="0.72072069"
                        z3="7.00833"
                        zFract="0.36885947"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.74843"
                        xFract="0.98592409"
                        y3="10.66051"
                        yFract="0.83162768"
                        z3="7.01778"
                        zFract="0.36935684"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.1775"
                        xFract="0.04076047"
                        y3="11.38679"
                        yFract="0.88828487"
                        z3="7.01859"
                        zFract="0.36939947"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25947"
                        xFract="0.15252839"
                        y3="0.00304"
                        yFract="0.00023715"
                        z3="7.01521"
                        zFract="0.36922158"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.50281"
                        xFract="0.20904274"
                        y3="0.70767"
                        yFract="0.05520542"
                        z3="7.00929"
                        zFract="0.36891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.52822"
                        xFract="0.15507696"
                        y3="2.13524"
                        yFract="0.16657033"
                        z3="6.9995"
                        zFract="0.36839474"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.77536"
                        xFract="0.21182385"
                        y3="2.84049"
                        yFract="0.22158697"
                        z3="6.99034"
                        zFract="0.36791263"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.78639"
                        xFract="0.15668023"
                        y3="4.27335"
                        yFract="0.33336455"
                        z3="6.98239"
                        zFract="0.36749421"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.9532"
                        xFract="0.1519054"
                        y3="6.41674"
                        yFract="0.50057067"
                        z3="6.98241"
                        zFract="0.36749526"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.2179"
                        xFract="0.21009099"
                        y3="7.11552"
                        yFract="0.55508258"
                        z3="6.98416"
                        zFract="0.36758737"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.18869"
                        xFract="0.15254358"
                        y3="8.54031"
                        yFract="0.66623062"
                        z3="6.99841"
                        zFract="0.36833737"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.40307"
                        xFract="0.20588331"
                        y3="9.27617"
                        yFract="0.72363515"
                        z3="7.00459"
                        zFract="0.36866263"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.41213"
                        xFract="0.1511671"
                        y3="10.69466"
                        yFract="0.83429172"
                        z3="7.0150"
                        zFract="0.36921053"/>
                  <atom elementType="C"
                        id="a23"
                        x3="9.64982"
                        xFract="0.20729858"
                        y3="11.39932"
                        yFract="0.88926234"
                        z3="7.01708"
                        zFract="0.36932"/>
                  <atom elementType="C"
                        id="a24"
                        x3="12.13169"
                        xFract="0.32011506"
                        y3="12.80569"
                        yFract="0.99897343"
                        z3="7.0124"
                        zFract="0.36907368"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.97476"
                        xFract="0.377228"
                        y3="0.67733"
                        yFract="0.0528386"
                        z3="7.0074"
                        zFract="0.36881053"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.01743"
                        xFract="0.32437874"
                        y3="2.10617"
                        yFract="0.16430258"
                        z3="6.99533"
                        zFract="0.36817526"/>
                  <atom elementType="C"
                        id="a27"
                        x3="9.61945"
                        xFract="0.37043442"
                        y3="7.16429"
                        yFract="0.55888713"
                        z3="6.98368"
                        zFract="0.36756211"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.62679"
                        xFract="0.3157163"
                        y3="8.57985"
                        yFract="0.66931514"
                        z3="6.99839"
                        zFract="0.36833632"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.86873"
                        xFract="0.37281437"
                        y3="9.26709"
                        yFract="0.72292682"
                        z3="7.00741"
                        zFract="0.36881105"/>
                  <atom elementType="C"
                        id="a30"
                        x3="10.88043"
                        xFract="0.31828393"
                        y3="10.68539"
                        yFract="0.83356857"
                        z3="7.01601"
                        zFract="0.36926368"/>
                  <atom elementType="C"
                        id="a31"
                        x3="12.12116"
                        xFract="0.37502098"
                        y3="11.37979"
                        yFract="0.8877388"
                        z3="7.01792"
                        zFract="0.36936421"/>
                  <atom elementType="C"
                        id="a32"
                        x3="14.59371"
                        xFract="0.48804681"
                        y3="12.76465"
                        yFract="0.9957719"
                        z3="7.01342"
                        zFract="0.36912737"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.43019"
                        xFract="0.54447115"
                        y3="0.64253"
                        yFract="0.05012384"
                        z3="7.0119"
                        zFract="0.36904737"/>
                  <atom elementType="C"
                        id="a34"
                        x3="8.43878"
                        xFract="0.4896838"
                        y3="2.06203"
                        yFract="0.16085921"
                        z3="7.00139"
                        zFract="0.36849421"/>
                  <atom elementType="C"
                        id="a35"
                        x3="12.04039"
                        xFract="0.53620948"
                        y3="7.10739"
                        yFract="0.55444836"
                        z3="6.99707"
                        zFract="0.36826684"/>
                  <atom elementType="C"
                        id="a36"
                        x3="12.08753"
                        xFract="0.48372657"
                        y3="8.53458"
                        yFract="0.66578362"
                        z3="7.00646"
                        zFract="0.36876105"/>
                  <atom elementType="C"
                        id="a37"
                        x3="13.32865"
                        xFract="0.5407985"
                        y3="9.22107"
                        yFract="0.71933679"
                        z3="7.01513"
                        zFract="0.36921737"/>
                  <atom elementType="C"
                        id="a38"
                        x3="13.34081"
                        xFract="0.48598358"
                        y3="10.64746"
                        yFract="0.83060965"
                        z3="7.0186"
                        zFract="0.3694"/>
                  <atom elementType="C"
                        id="a39"
                        x3="14.58106"
                        xFract="0.54264608"
                        y3="11.34294"
                        yFract="0.88486413"
                        z3="7.01927"
                        zFract="0.36943526"/>
                  <atom elementType="C"
                        id="a40"
                        x3="17.05781"
                        xFract="0.65472466"
                        y3="12.75936"
                        yFract="0.99535922"
                        z3="7.01855"
                        zFract="0.36939737"/>
                  <atom elementType="C"
                        id="a41"
                        x3="10.87947"
                        xFract="0.70898152"
                        y3="0.66714"
                        yFract="0.05204367"
                        z3="7.0176"
                        zFract="0.36934737"/>
                  <atom elementType="C"
                        id="a42"
                        x3="10.8552"
                        xFract="0.65160247"
                        y3="2.09617"
                        yFract="0.16352248"
                        z3="7.01034"
                        zFract="0.36896526"/>
                  <atom elementType="C"
                        id="a43"
                        x3="12.11679"
                        xFract="0.7094781"
                        y3="2.79751"
                        yFract="0.21823409"
                        z3="7.01119"
                        zFract="0.36901"/>
                  <atom elementType="C"
                        id="a44"
                        x3="13.25053"
                        xFract="0.70392087"
                        y3="4.90368"
                        yFract="0.38253667"
                        z3="7.00578"
                        zFract="0.36872526"/>
                  <atom elementType="C"
                        id="a45"
                        x3="13.26156"
                        xFract="0.64858729"
                        y3="6.34141"
                        yFract="0.49469416"
                        z3="7.00378"
                        zFract="0.36862"/>
                  <atom elementType="C"
                        id="a46"
                        x3="14.52027"
                        xFract="0.70574413"
                        y3="7.05619"
                        yFract="0.55045424"
                        z3="7.01009"
                        zFract="0.36895211"/>
                  <atom elementType="C"
                        id="a47"
                        x3="14.5507"
                        xFract="0.651956"
                        y3="8.4879"
                        yFract="0.66214211"
                        z3="7.01544"
                        zFract="0.36923368"/>
                  <atom elementType="C"
                        id="a48"
                        x3="15.79439"
                        xFract="0.70830288"
                        y3="9.19743"
                        yFract="0.71749263"
                        z3="7.01931"
                        zFract="0.36943737"/>
                  <atom elementType="C"
                        id="a49"
                        x3="15.80808"
                        xFract="0.65353555"
                        y3="10.62525"
                        yFract="0.82887704"
                        z3="7.02122"
                        zFract="0.36953789"/>
                  <atom elementType="C"
                        id="a50"
                        x3="17.04559"
                        xFract="0.70937521"
                        y3="11.33708"
                        yFract="0.88440699"
                        z3="7.02265"
                        zFract="0.36961316"/>
                  <atom elementType="C"
                        id="a51"
                        x3="19.51323"
                        xFract="0.81974579"
                        y3="12.78151"
                        yFract="0.99708715"
                        z3="7.02103"
                        zFract="0.36952789"/>
                  <atom elementType="C"
                        id="a52"
                        x3="13.34476"
                        xFract="0.87511139"
                        y3="0.67796"
                        yFract="0.05288774"
                        z3="7.01927"
                        zFract="0.36943526"/>
                  <atom elementType="C"
                        id="a53"
                        x3="13.3469"
                        xFract="0.81978765"
                        y3="2.10004"
                        yFract="0.16382438"
                        z3="7.01512"
                        zFract="0.36921684"/>
                  <atom elementType="C"
                        id="a54"
                        x3="14.58064"
                        xFract="0.87510854"
                        y3="2.81864"
                        yFract="0.21988245"
                        z3="7.01144"
                        zFract="0.36902316"/>
                  <atom elementType="C"
                        id="a55"
                        x3="14.53694"
                        xFract="0.81690673"
                        y3="4.23511"
                        yFract="0.33038145"
                        z3="7.00816"
                        zFract="0.36885053"/>
                  <atom elementType="C"
                        id="a56"
                        x3="15.79017"
                        xFract="0.87371167"
                        y3="4.94942"
                        yFract="0.38610486"
                        z3="7.00565"
                        zFract="0.36871842"/>
                  <atom elementType="C"
                        id="a57"
                        x3="15.77916"
                        xFract="0.81766296"
                        y3="6.36731"
                        yFract="0.49671463"
                        z3="7.00857"
                        zFract="0.36887211"/>
                  <atom elementType="C"
                        id="a58"
                        x3="17.02605"
                        xFract="0.87420224"
                        y3="7.07745"
                        yFract="0.55211273"
                        z3="7.00811"
                        zFract="0.36884789"/>
                  <atom elementType="C"
                        id="a59"
                        x3="17.0336"
                        xFract="0.81930367"
                        y3="8.4980"
                        yFract="0.66293001"
                        z3="7.01558"
                        zFract="0.36924105"/>
                  <atom elementType="C"
                        id="a60"
                        x3="18.27275"
                        xFract="0.87497211"
                        y3="9.21706"
                        yFract="0.71902397"
                        z3="7.01641"
                        zFract="0.36928474"/>
                  <atom elementType="C"
                        id="a61"
                        x3="18.27899"
                        xFract="0.81997021"
                        y3="10.63799"
                        yFract="0.82987089"
                        z3="7.02256"
                        zFract="0.36960842"/>
                  <atom elementType="C"
                        id="a62"
                        x3="19.51102"
                        xFract="0.87510576"
                        y3="11.35838"
                        yFract="0.8860686"
                        z3="7.02241"
                        zFract="0.36960053"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.43187"
                        xFract="0.32120462"
                        y3="6.36948"
                        yFract="0.49688391"
                        z3="6.9757"
                        zFract="0.36714211"/>
                  <atom elementType="C"
                        id="a64"
                        x3="5.9998"
                        xFract="0.20954917"
                        y3="5.0196"
                        yFract="0.39157961"
                        z3="6.97397"
                        zFract="0.36705105"/>
                  <atom elementType="C"
                        id="a65"
                        x3="9.64382"
                        xFract="0.54056397"
                        y3="2.84477"
                        yFract="0.22192085"
                        z3="7.00036"
                        zFract="0.36844"/>
                  <atom elementType="N"
                        id="a66"
                        x3="7.22705"
                        xFract="0.38161841"
                        y3="2.7338"
                        yFract="0.21326407"
                        z3="6.99014"
                        zFract="0.36790211"/>
                  <atom elementType="N"
                        id="a67"
                        x3="12.0542"
                        xFract="0.65181423"
                        y3="4.16747"
                        yFract="0.32510484"
                        z3="7.00566"
                        zFract="0.36871895"/>
                  <atom elementType="N"
                        id="a68"
                        x3="10.82982"
                        xFract="0.47815986"
                        y3="6.49888"
                        yFract="0.50697842"
                        z3="6.98271"
                        zFract="0.36751105"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="10.16472"
                        xFract="0.4999482"
                        y3="4.78829"
                        yFract="0.37353508"
                        z3="6.98689"
                        zFract="0.36773105"/>
                  <atom elementType="Ni"
                        id="a70"
                        x3="7.80851"
                        xFract="0.35411236"
                        y3="4.44611"
                        yFract="0.34684158"
                        z3="6.97205"
                        zFract="0.36695"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a58" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a60" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a62" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a66" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a68" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a34 a65" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a65" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a67" order="S"/>
                  <bond atomRefs2="a43 a53" order="S"/>
                  <bond atomRefs2="a44 a67" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a51 a62" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="C65FeN3Ni">
                  <atomArray count="65 1 3 1" elementType="C Fe N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">937.2540000000006</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
