<?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">2024-06-14T03:10:44.000</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="22.01157294"
                        xFract="0.98790662"
                        y3="12.79751027"
                        yFract="0.99833533"
                        z3="6.98740751"
                        zFract="0.36775829"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.04594909"
                        xFract="0.04326898"
                        y3="0.70231989"
                        yFract="0.05478806"
                        z3="6.98826935"
                        zFract="0.36780365"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.85721597"
                        xFract="0.98850952"
                        y3="2.12239434"
                        yFract="0.16556824"
                        z3="6.98687646"
                        zFract="0.36773034"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.28864059"
                        xFract="0.04383384"
                        y3="2.84024298"
                        yFract="0.2215677"
                        z3="6.98937249"
                        zFract="0.36786171"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.07993448"
                        xFract="0.98752775"
                        y3="4.26537524"
                        yFract="0.33274244"
                        z3="6.98817283"
                        zFract="0.36779857"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.5169332"
                        xFract="0.04326402"
                        y3="4.98231708"
                        yFract="0.38867116"
                        z3="6.98956002"
                        zFract="0.36787158"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.31589175"
                        xFract="0.98774088"
                        y3="6.40065188"
                        yFract="0.49931563"
                        z3="6.98868336"
                        zFract="0.36782544"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.76217329"
                        xFract="0.04389872"
                        y3="7.12286393"
                        yFract="0.55565548"
                        z3="6.98924538"
                        zFract="0.36785502"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.52503274"
                        xFract="0.98607902"
                        y3="8.53755177"
                        yFract="0.66601545"
                        z3="6.98908635"
                        zFract="0.36784665"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.95666792"
                        xFract="0.04163056"
                        y3="9.24993971"
                        yFract="0.72158892"
                        z3="6.98887374"
                        zFract="0.36783546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.76471352"
                        xFract="0.98660209"
                        y3="10.67133155"
                        yFract="0.83247187"
                        z3="6.98870977"
                        zFract="0.36782683"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.19043384"
                        xFract="0.04176077"
                        y3="11.3835467"
                        yFract="0.88803186"
                        z3="6.98872611"
                        zFract="0.36782769"/>
                  <atom elementType="C"
                        id="a13"
                        x3="9.67917894"
                        xFract="0.15395194"
                        y3="12.81785622"
                        yFract="0.99992252"
                        z3="6.99087596"
                        zFract="0.36794084"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.51537582"
                        xFract="0.20977167"
                        y3="0.71074662"
                        yFract="0.05544543"
                        z3="6.99312556"
                        zFract="0.36805924"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.52931568"
                        xFract="0.15498603"
                        y3="2.13946892"
                        yFract="0.16690023"
                        z3="6.99279724"
                        zFract="0.36804196"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.76914885"
                        xFract="0.21059306"
                        y3="2.86128666"
                        yFract="0.22320932"
                        z3="6.99447893"
                        zFract="0.36813047"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.7721683"
                        xFract="0.15494917"
                        y3="4.29309779"
                        yFract="0.33490508"
                        z3="6.99248051"
                        zFract="0.36802529"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.03870652"
                        xFract="0.1561534"
                        y3="6.45593265"
                        yFract="0.50362809"
                        z3="6.99088375"
                        zFract="0.36794125"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.18036431"
                        xFract="0.15169827"
                        y3="8.54756124"
                        yFract="0.66679629"
                        z3="6.9882608"
                        zFract="0.3678032"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.42020836"
                        xFract="0.20699986"
                        y3="9.27722861"
                        yFract="0.72371773"
                        z3="6.98716431"
                        zFract="0.36774549"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.423506"
                        xFract="0.15235704"
                        y3="10.68385647"
                        yFract="0.83344894"
                        z3="6.98851198"
                        zFract="0.36781642"/>
                  <atom elementType="C"
                        id="a22"
                        x3="9.66009658"
                        xFract="0.20825966"
                        y3="11.39247964"
                        yFract="0.88872872"
                        z3="6.98965312"
                        zFract="0.36787648"/>
                  <atom elementType="C"
                        id="a23"
                        x3="12.14151036"
                        xFract="0.32089725"
                        y3="12.80264576"
                        yFract="0.99873595"
                        z3="6.99357491"
                        zFract="0.36808289"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.97920482"
                        xFract="0.37663723"
                        y3="0.70017466"
                        yFract="0.05462071"
                        z3="6.99492847"
                        zFract="0.36815413"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.00278548"
                        xFract="0.32210707"
                        y3="2.13904538"
                        yFract="0.16686719"
                        z3="6.99627329"
                        zFract="0.36822491"/>
                  <atom elementType="C"
                        id="a26"
                        x3="10.80613464"
                        xFract="0.37047486"
                        y3="9.21865134"
                        yFract="0.71914811"
                        z3="6.98710826"
                        zFract="0.36774254"/>
                  <atom elementType="C"
                        id="a27"
                        x3="10.86752062"
                        xFract="0.31854493"
                        y3="10.65633888"
                        yFract="0.83130229"
                        z3="6.98847987"
                        zFract="0.36781473"/>
                  <atom elementType="C"
                        id="a28"
                        x3="12.11670668"
                        xFract="0.3751383"
                        y3="11.36906883"
                        yFract="0.88690244"
                        z3="6.99024725"
                        zFract="0.36790775"/>
                  <atom elementType="C"
                        id="a29"
                        x3="14.60656326"
                        xFract="0.48748612"
                        y3="12.80128735"
                        yFract="0.99862998"
                        z3="6.99305659"
                        zFract="0.36805561"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.44908226"
                        xFract="0.54351699"
                        y3="0.69971484"
                        yFract="0.05458484"
                        z3="6.99328649"
                        zFract="0.36806771"/>
                  <atom elementType="C"
                        id="a31"
                        x3="8.49412625"
                        xFract="0.49035"
                        y3="2.14081259"
                        yFract="0.16700505"
                        z3="6.99726053"
                        zFract="0.36827687"/>
                  <atom elementType="C"
                        id="a32"
                        x3="12.06256129"
                        xFract="0.53888328"
                        y3="7.07724177"
                        yFract="0.55209649"
                        z3="6.99339232"
                        zFract="0.36807328"/>
                  <atom elementType="C"
                        id="a33"
                        x3="12.05700931"
                        xFract="0.4825866"
                        y3="8.51094279"
                        yFract="0.66393968"
                        z3="6.98753633"
                        zFract="0.36776507"/>
                  <atom elementType="C"
                        id="a34"
                        x3="13.30987054"
                        xFract="0.53955121"
                        y3="9.22052058"
                        yFract="0.71929393"
                        z3="6.98595477"
                        zFract="0.36768183"/>
                  <atom elementType="C"
                        id="a35"
                        x3="13.34234065"
                        xFract="0.48585293"
                        y3="10.6534608"
                        yFract="0.83107777"
                        z3="6.98796459"
                        zFract="0.36778761"/>
                  <atom elementType="C"
                        id="a36"
                        x3="14.58357312"
                        xFract="0.54180053"
                        y3="11.36897077"
                        yFract="0.88689479"
                        z3="6.98944127"
                        zFract="0.36786533"/>
                  <atom elementType="C"
                        id="a37"
                        x3="17.06323708"
                        xFract="0.65420544"
                        y3="12.78207151"
                        yFract="0.99713095"
                        z3="6.98998999"
                        zFract="0.36789421"/>
                  <atom elementType="C"
                        id="a38"
                        x3="10.90381903"
                        xFract="0.71105771"
                        y3="0.65608512"
                        yFract="0.05118128"
                        z3="6.98869305"
                        zFract="0.36782595"/>
                  <atom elementType="C"
                        id="a39"
                        x3="10.91783698"
                        xFract="0.65712032"
                        y3="2.06319548"
                        yFract="0.16095013"
                        z3="6.99179632"
                        zFract="0.36798928"/>
                  <atom elementType="C"
                        id="a40"
                        x3="12.17387574"
                        xFract="0.71429182"
                        y3="2.77297274"
                        yFract="0.21631994"
                        z3="6.98930789"
                        zFract="0.36785831"/>
                  <atom elementType="C"
                        id="a41"
                        x3="13.31768108"
                        xFract="0.70774771"
                        y3="4.92187761"
                        yFract="0.38395627"
                        z3="6.99006941"
                        zFract="0.36789839"/>
                  <atom elementType="C"
                        id="a42"
                        x3="13.32148303"
                        xFract="0.65190464"
                        y3="6.36015059"
                        yFract="0.49615612"
                        z3="6.99019348"
                        zFract="0.36790492"/>
                  <atom elementType="C"
                        id="a43"
                        x3="14.55477011"
                        xFract="0.70714962"
                        y3="7.07991233"
                        yFract="0.55230482"
                        z3="6.98629753"
                        zFract="0.36769987"/>
                  <atom elementType="C"
                        id="a44"
                        x3="14.55172802"
                        xFract="0.65117671"
                        y3="8.50965988"
                        yFract="0.6638396"
                        z3="6.98578719"
                        zFract="0.36767301"/>
                  <atom elementType="C"
                        id="a45"
                        x3="15.79787302"
                        xFract="0.70759129"
                        y3="9.22170633"
                        yFract="0.71938643"
                        z3="6.98651641"
                        zFract="0.36771139"/>
                  <atom elementType="C"
                        id="a46"
                        x3="15.81246055"
                        xFract="0.65298272"
                        y3="10.64701074"
                        yFract="0.8305746"
                        z3="6.98802691"
                        zFract="0.36779089"/>
                  <atom elementType="C"
                        id="a47"
                        x3="17.05041691"
                        xFract="0.70893623"
                        y3="11.3566948"
                        yFract="0.88593714"
                        z3="6.98852186"
                        zFract="0.36781694"/>
                  <atom elementType="C"
                        id="a48"
                        x3="19.54355336"
                        xFract="0.82200134"
                        y3="12.77620458"
                        yFract="0.99667327"
                        z3="6.98675277"
                        zFract="0.36772383"/>
                  <atom elementType="C"
                        id="a49"
                        x3="13.38085269"
                        xFract="0.87792029"
                        y3="0.6684607"
                        yFract="0.0521467"
                        z3="6.98545602"
                        zFract="0.36765558"/>
                  <atom elementType="C"
                        id="a50"
                        x3="13.39786122"
                        xFract="0.82372743"
                        y3="2.08730056"
                        yFract="0.16283057"
                        z3="6.98511896"
                        zFract="0.36763784"/>
                  <atom elementType="C"
                        id="a51"
                        x3="14.61670325"
                        xFract="0.87740633"
                        y3="2.8221934"
                        yFract="0.22015965"
                        z3="6.98492136"
                        zFract="0.36762744"/>
                  <atom elementType="C"
                        id="a52"
                        x3="14.58824098"
                        xFract="0.82015171"
                        y3="4.24077202"
                        yFract="0.33082314"
                        z3="6.98598137"
                        zFract="0.36768323"/>
                  <atom elementType="C"
                        id="a53"
                        x3="15.82835635"
                        xFract="0.87582542"
                        y3="4.96136903"
                        yFract="0.387037"
                        z3="6.98657645"
                        zFract="0.36771455"/>
                  <atom elementType="C"
                        id="a54"
                        x3="15.81719095"
                        xFract="0.81966561"
                        y3="6.38183829"
                        yFract="0.49784798"
                        z3="6.98626428"
                        zFract="0.36769812"/>
                  <atom elementType="C"
                        id="a55"
                        x3="17.06005851"
                        xFract="0.87578061"
                        y3="7.09588859"
                        yFract="0.55355113"
                        z3="6.98720497"
                        zFract="0.36774763"/>
                  <atom elementType="C"
                        id="a56"
                        x3="17.0433176"
                        xFract="0.81908779"
                        y3="8.52036592"
                        yFract="0.66467478"
                        z3="6.98730149"
                        zFract="0.36775271"/>
                  <atom elementType="C"
                        id="a57"
                        x3="18.27958106"
                        xFract="0.87475493"
                        y3="9.23445967"
                        yFract="0.72038132"
                        z3="6.98850552"
                        zFract="0.36781608"/>
                  <atom elementType="C"
                        id="a58"
                        x3="18.28490221"
                        xFract="0.8197438"
                        y3="10.65403495"
                        yFract="0.83112256"
                        z3="6.98827163"
                        zFract="0.36780377"/>
                  <atom elementType="C"
                        id="a59"
                        x3="19.5291533"
                        xFract="0.87611725"
                        y3="11.36385554"
                        yFract="0.88649575"
                        z3="6.98815801"
                        zFract="0.36779779"/>
                  <atom elementType="C"
                        id="a60"
                        x3="7.24450871"
                        xFract="0.32213891"
                        y3="4.28895679"
                        yFract="0.33458204"
                        z3="6.99773439"
                        zFract="0.36830181"/>
                  <atom elementType="C"
                        id="a61"
                        x3="7.23928718"
                        xFract="0.37790219"
                        y3="2.85027066"
                        yFract="0.22234996"
                        z3="6.99801768"
                        zFract="0.36831672"/>
                  <atom elementType="C"
                        id="a62"
                        x3="6.01569373"
                        xFract="0.21074343"
                        y3="5.01651059"
                        yFract="0.3913386"
                        z3="6.99364122"
                        zFract="0.36808638"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.4675792"
                        xFract="0.37827515"
                        y3="4.96817301"
                        yFract="0.38756778"
                        z3="7.00210534"
                        zFract="0.36853186"/>
                  <atom elementType="C"
                        id="a64"
                        x3="12.11216035"
                        xFract="0.6555981"
                        y3="4.17085045"
                        yFract="0.32536855"
                        z3="6.99400887"
                        zFract="0.36810573"/>
                  <atom elementType="C"
                        id="a65"
                        x3="9.73777705"
                        xFract="0.54734626"
                        y3="2.83362602"
                        yFract="0.22105151"
                        z3="6.99856317"
                        zFract="0.36834543"/>
                  <atom elementType="N"
                        id="a66"
                        x3="10.90660823"
                        xFract="0.48717607"
                        y3="6.40072623"
                        yFract="0.49932143"
                        z3="7.00256457"
                        zFract="0.36855603"/>
                  <atom elementType="N"
                        id="a67"
                        x3="9.5848725"
                        xFract="0.31381002"
                        y3="8.55611936"
                        yFract="0.66746391"
                        z3="6.98719072"
                        zFract="0.36774688"/>
                  <atom elementType="N"
                        id="a68"
                        x3="7.24024605"
                        xFract="0.20947856"
                        y3="7.16992577"
                        yFract="0.55932678"
                        z3="6.99056303"
                        zFract="0.36792437"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="10.24131096"
                        xFract="0.50608003"
                        y3="4.76374352"
                        yFract="0.37162021"
                        z3="7.00848877"
                        zFract="0.36886783"/>
                  <atom elementType="Co"
                        id="a70"
                        x3="9.12281597"
                        xFract="0.35549617"
                        y3="6.68707702"
                        yFract="0.52165969"
                        z3="6.99609507"
                        zFract="0.36821553"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a57" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a18 a62" order="S"/>
                  <bond atomRefs2="a18 a68" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a68" order="S"/>
                  <bond atomRefs2="a20 a67" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a26 a67" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a66" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a64" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" 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="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="C65CoFeN3">
                  <atomArray count="65 1 1 3" elementType="C Co Fe N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">937.4938000000006</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">292.0000</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 Co 02Aug2007</array>
                  <array dictRef="cc:atomType" size="4">C N Fe Co</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 14.001 55.847 58.933</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">4.000 5.000 8.000 9.000</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">-23.2803 -22.6274 -22.0291 -21.7422 -21.5908 -21.5019 -21.3159 -21.0866 -20.8810 -20.3505 -20.3151 -20.1340 -20.0537 -19.9395 -19.8451 -19.6372 -19.4520 -19.3906 -19.0048 -18.5713 -18.1243 -18.0188 -17.9265 -17.8716 -17.7884 -17.7582 -17.6714 -17.5749 -17.5274 -17.1901 -17.1402 -16.7328 -16.3992 -16.0218 -15.8731 -15.8102 -15.5830 -15.2290 -15.1350 -14.7922 -14.5596 -14.4340 -14.3983 -14.2388 -14.1761 -14.0786 -14.0467 -14.0329 -13.7604 -13.4277 -13.1812 -13.0617 -12.9612 -12.7603 -12.5952 -12.4812 -12.0887 -11.7368 -11.6829 -11.5421 -11.3431 -11.1422 -10.9686 -10.8919 -10.7936 -10.7146 -10.7102 -10.6826 -10.6617 -10.6091 -10.5249 -10.4437 -10.3860 -10.3717 -10.0886 -9.9652 -9.7824 -9.7471 -9.7131 -9.5817 -9.5492 -9.5325 -9.4633 -9.4457 -9.3950 -9.2380 -9.1883 -9.0220 -9.0042 -8.9602 -8.9331 -8.7928 -8.6880 -8.6325 -8.4907 -8.4071 -8.3882 -8.3435 -8.3005 -8.1766 -8.1117 -8.0792 -8.0787 -8.0367 -8.0080 -7.9070 -7.7510 -7.6080 -7.5889 -7.5221 -7.3629 -7.2489 -7.2232 -7.2215 -7.0874 -7.0842 -7.0049 -6.8941 -6.7651 -6.5163 -6.1575 -6.1133 -6.0415 -5.9454 -5.7484 -5.5839 -5.5357 -5.5111 -5.4886 -5.4456 -5.4261 -5.4043 -5.3686 -5.3060 -5.2916 -5.1922 -5.1552 -5.1080 -5.0663 -4.9875 -4.5290 -4.2316 -4.0160 -3.6960 -3.6062 -3.2612 -3.1358 -2.5075 -2.4314 -1.9626 -1.2014 -1.1380 -0.9498 -0.9395 -0.8006 -0.4246 -0.3489 -0.3378 -0.3144 -0.2765 -0.2603 -0.2017 -0.1611 0.0749 0.5233 0.6010 0.9143 0.9916 1.2794 1.3961 1.4052 1.4161 1.4541 1.5020 1.5274 1.6328 1.7119 1.7229 2.0357 2.0970 2.2238 2.2346 2.2600 2.2688 2.2985 2.3101 2.5599 2.5625 2.5687 2.5789 2.5858 2.6147 2.6208 2.6801 2.8932 3.0046 3.1779 3.2276 3.2315 3.2379 3.2477 3.2485 3.2665 3.3222 3.4906 3.5424 3.5888 3.6058 3.6198 3.6326 3.6490 3.6690 3.8338 3.9016 3.9515 4.0456 4.0498 4.0589 4.0603 4.0628 4.0821 4.0971 4.1095 4.1219 4.1284 4.1306 4.1412 4.1568 -23.2792 -22.6341 -21.9964 -21.8030 -21.6427 -21.4435 -21.2250 -20.9807 -20.8783 -20.6294 -20.4646 -20.2550 -20.0615 -19.8738 -19.6706 -19.4742 -19.2890 -19.1114 -18.8268 -18.7276 -18.6063 -18.3806 -18.2479 -18.0794 -17.8402 -17.7111 -17.4825 -17.3959 -17.1174 -16.9793 -16.8890 -16.7358 -16.3354 -16.2069 -15.8935 -15.6337 -15.4022 -15.3643 -15.1953 -15.0098 -14.9708 -14.7554 -14.6952 -14.4876 -14.2633 -13.8585 -13.7567 -13.6637 -13.4471 -13.3492 -13.1040 -12.9203 -12.8130 -12.6756 -12.4300 -12.2749 -12.1696 -11.9031 -11.7271 -11.6798 -11.5242 -11.4472 -11.3507 -11.2500 -11.0338 -10.9946 -10.8058 -10.6425 -10.4373 -10.3713 -10.3378 -10.2314 -10.0851 -10.0030 -9.9843 -9.9060 -9.7857 -9.7695 -9.7660 -9.6601 -9.6377 -9.5907 -9.3524 -9.3220 -9.2426 -9.2049 -9.1097 -9.1048 -9.0818 -8.9552 -8.9136 -8.8889 -8.7594 -8.7038 -8.6474 -8.5863 -8.5290 -8.4257 -8.3186 -8.2481 -8.2277 -8.0283 -8.0183 -7.9900 -7.9852 -7.7627 -7.6860 -7.5672 -7.5549 -7.5043 -7.3596 -7.2627 -7.1297 -7.1134 -6.9846 -6.9698 -6.7691 -6.6860 -6.5847 -6.3964 -6.3830 -6.3019 -6.2763 -6.1398 -6.0213 -5.9657 -5.7938 -5.6248 -5.6072 -5.4945 -5.4773 -5.4477 -5.4152 -5.3211 -5.1678 -5.0575 -5.0301 -4.7596 -4.6484 -4.5467 -4.5369 -4.1863 -4.0932 -3.7613 -3.6071 -3.6042 -3.3812 -2.4533 -2.1018 -1.7021 -1.3234 -1.1415 -1.1199 -1.0762 -0.9307 -0.8331 -0.6631 -0.4280 -0.3408 -0.2553 -0.0878 -0.0424 0.3837 0.6895 0.6913 0.7369 0.8880 0.8937 0.9953 1.1254 1.2706 1.3457 1.4189 1.5968 1.6671 1.7654 1.8238 1.8625 1.9089 1.9111 2.0559 2.0724 2.1067 2.1957 2.3444 2.3695 2.3804 2.4525 2.4969 2.6007 2.6563 2.8024 2.8726 2.9524 2.9777 2.9884 3.0481 3.0530 3.0881 3.1601 3.2543 3.2831 3.2853 3.3197 3.3325 3.3761 3.4050 3.4404 3.5772 3.5900 3.6194 3.6351 3.6815 3.7994 3.8534 3.8911 3.9654 3.9864 4.0289 4.0354 4.0817 4.1623 4.1966 4.2234 4.2432 4.2574 4.3421 4.4324 -23.2794 -22.6319 -21.9940 -21.8536 -21.5828 -21.4164 -21.2285 -21.0005 -20.9509 -20.5619 -20.5011 -20.2274 -20.0711 -19.8243 -19.6219 -19.5573 -19.3000 -19.1222 -18.8679 -18.7072 -18.5914 -18.4399 -18.2298 -17.9610 -17.8176 -17.6752 -17.5577 -17.3999 -17.1815 -17.0431 -16.8860 -16.6157 -16.4163 -16.1754 -15.8111 -15.6668 -15.4442 -15.3501 -15.2749 -15.0037 -14.8883 -14.8160 -14.6297 -14.4862 -14.2619 -13.8769 -13.7722 -13.6058 -13.5015 -13.3439 -13.0572 -12.9894 -12.8091 -12.6619 -12.4419 -12.2491 -12.1369 -11.9569 -11.7356 -11.6861 -11.5126 -11.4027 -11.3527 -11.2568 -11.0923 -11.0024 -10.8216 -10.5957 -10.4486 -10.3404 -10.3211 -10.1698 -10.1173 -10.0039 -9.9839 -9.9364 -9.7910 -9.7727 -9.7148 -9.6921 -9.6338 -9.5558 -9.4680 -9.2895 -9.2477 -9.1989 -9.1291 -9.1265 -9.0771 -8.9600 -8.8578 -8.8412 -8.7525 -8.7475 -8.6135 -8.5850 -8.5745 -8.4027 -8.3350 -8.2462 -8.2279 -8.1124 -8.0558 -7.9550 -7.9305 -7.7703 -7.6745 -7.6058 -7.5008 -7.4527 -7.3538 -7.2930 -7.1617 -7.0726 -6.9830 -6.9739 -6.7408 -6.7154 -6.5959 -6.4295 -6.4153 -6.2686 -6.2455 -6.1331 -6.1314 -5.9661 -5.7572 -5.6172 -5.5934 -5.4641 -5.4615 -5.4364 -5.4024 -5.3184 -5.1679 -5.0533 -4.9968 -4.8539 -4.6324 -4.5684 -4.5466 -4.1872 -4.0662 -3.7527 -3.6090 -3.6064 -3.3716 -2.4928 -2.0826 -1.6741 -1.2709 -1.1445 -1.1391 -1.0902 -0.9640 -0.8320 -0.6779 -0.4504 -0.3462 -0.2899 -0.0915 0.0322 0.3980 0.6899 0.7018 0.7464 0.8894 0.8940 1.0068 1.0999 1.2733 1.3360 1.4251 1.5458 1.6962 1.7654 1.8320 1.8664 1.9032 1.9044 2.0618 2.0724 2.0962 2.1980 2.3239 2.3711 2.3776 2.4585 2.4942 2.6005 2.6600 2.8054 2.8867 2.9576 2.9798 2.9865 3.0335 3.0544 3.0959 3.1662 3.2575 3.2832 3.2835 3.3219 3.3369 3.3644 3.4135 3.4314 3.5826 3.5883 3.6190 3.6433 3.6673 3.8042 3.8558 3.8887 3.9528 3.9834 4.0363 4.0436 4.0797 4.1708 4.1937 4.2157 4.2433 4.2597 4.3488 4.4247 -23.2786 -22.6401 -21.9526 -21.8320 -21.6561 -21.4092 -21.2749 -21.0149 -20.8464 -20.6396 -20.4866 -20.1028 -19.9798 -19.9514 -19.7770 -19.4660 -19.2675 -19.1146 -18.9393 -18.7449 -18.6585 -18.4054 -18.0757 -17.9937 -17.7720 -17.6971 -17.5321 -17.3117 -17.1721 -17.1172 -16.9541 -16.6462 -16.4878 -16.0861 -15.8589 -15.6359 -15.4866 -15.4103 -15.2489 -15.0217 -14.9590 -14.7239 -14.6012 -14.3414 -14.2016 -13.9910 -13.7114 -13.5812 -13.4703 -13.3063 -13.2046 -12.9569 -12.8186 -12.7395 -12.5269 -12.2744 -12.0632 -11.9036 -11.8521 -11.7112 -11.5862 -11.4547 -11.4125 -11.1310 -11.0072 -10.8415 -10.7226 -10.6403 -10.4177 -10.3202 -10.3174 -10.2106 -10.0818 -10.0736 -10.0406 -9.9087 -9.8231 -9.7610 -9.7380 -9.6668 -9.5125 -9.5097 -9.4813 -9.3734 -9.3175 -9.1731 -9.1478 -9.1044 -9.0563 -8.9143 -8.9071 -8.8461 -8.8095 -8.8087 -8.7449 -8.6220 -8.5233 -8.3861 -8.3282 -8.2981 -8.2158 -8.0687 -7.9839 -7.9010 -7.8719 -7.7361 -7.7143 -7.5330 -7.5299 -7.4347 -7.4192 -7.3713 -7.0827 -7.0773 -6.9574 -6.9296 -6.7788 -6.6953 -6.5674 -6.5302 -6.4680 -6.3497 -6.2495 -6.2346 -6.0598 -6.0478 -5.6925 -5.6273 -5.4788 -5.4474 -5.4039 -5.3975 -5.3589 -5.2148 -5.1687 -5.0647 -5.0567 -4.8262 -4.7240 -4.6164 -4.5149 -4.2797 -4.0819 -3.8570 -3.6063 -3.5194 -3.2385 -2.5293 -2.1929 -1.6036 -1.3549 -1.1327 -1.1187 -1.0424 -0.8738 -0.7885 -0.5983 -0.4259 -0.3870 -0.3496 -0.0824 0.0050 0.1893 0.6690 0.6933 0.7748 0.8891 0.9171 0.9856 1.0664 1.2778 1.3486 1.4265 1.5760 1.7070 1.7644 1.8594 1.9039 1.9067 2.0264 2.0719 2.0810 2.1803 2.2025 2.2187 2.3705 2.3815 2.4489 2.4994 2.6111 2.6409 2.8004 2.9274 2.9407 2.9772 2.9886 3.0271 3.0600 3.0614 3.1679 3.2281 3.2789 3.2957 3.3295 3.3486 3.3740 3.4012 3.4359 3.5653 3.5891 3.6015 3.6396 3.6737 3.7251 3.8229 3.9009 3.9035 3.9669 4.0246 4.0645 4.1237 4.1344 4.1957 4.2267 4.2508 4.2558 4.3426 4.3589 -23.2785 -22.6393 -21.9539 -21.8638 -21.6330 -21.4458 -21.1343 -21.0046 -20.8309 -20.6620 -20.6067 -20.3951 -19.9930 -19.7287 -19.5423 -19.3834 -19.3003 -19.1539 -18.9438 -18.6666 -18.6054 -18.4598 -18.3058 -18.1662 -17.9883 -17.7664 -17.4934 -17.2095 -16.9990 -16.8991 -16.8225 -16.5184 -16.4175 -16.1713 -15.9197 -15.7457 -15.6106 -15.4211 -15.2730 -15.1457 -14.8441 -14.6934 -14.5321 -14.3820 -14.3348 -14.1493 -14.0097 -13.6859 -13.3267 -13.1256 -12.7545 -12.7154 -12.5600 -12.4436 -12.3684 -12.3060 -12.2090 -12.1731 -12.1372 -12.0053 -11.7676 -11.6148 -11.2910 -11.1760 -11.0165 -10.9801 -10.7143 -10.4354 -10.4048 -10.2998 -10.2902 -10.2301 -10.1472 -10.0929 -9.9182 -9.8775 -9.8281 -9.7502 -9.6607 -9.5441 -9.4983 -9.4152 -9.3980 -9.3723 -9.3298 -9.3145 -9.2517 -9.1290 -9.0964 -9.0777 -8.9777 -8.7900 -8.7828 -8.7016 -8.6291 -8.5698 -8.4751 -8.4674 -8.4223 -8.3165 -8.2323 -8.0936 -8.0401 -7.8985 -7.8937 -7.8618 -7.6974 -7.5792 -7.5539 -7.3706 -7.2048 -7.1488 -7.1361 -7.0776 -7.0053 -6.8007 -6.7195 -6.6430 -6.6024 -6.4803 -6.4577 -6.4018 -6.2251 -6.1185 -6.1094 -6.0917 -6.0105 -5.7726 -5.7569 -5.6279 -5.4624 -5.3916 -5.3484 -5.2082 -5.0541 -4.9650 -4.8234 -4.7124 -4.6687 -4.5362 -4.3718 -4.2563 -4.0927 -3.9037 -3.6069 -3.5835 -3.5035 -2.4382 -2.0514 -1.5650 -1.3578 -1.1487 -1.1377 -1.1111 -1.0132 -0.9309 -0.7084 -0.5153 -0.3493 -0.1676 -0.0694 0.1867 0.3318 0.6444 0.6858 0.8326 0.8470 0.8931 1.0205 1.0818 1.2363 1.5219 1.6162 1.6620 1.6810 1.7648 1.7698 1.8253 1.8443 1.9389 1.9574 1.9623 2.0032 2.0076 2.4098 2.5240 2.5628 2.6040 2.6093 2.6396 2.6527 2.6848 2.7083 2.7481 2.8346 2.8773 2.8806 2.9016 3.0019 3.0251 3.1686 3.2589 3.4142 3.4326 3.4455 3.4842 3.5051 3.5441 3.5942 3.5982 3.7039 3.7755 3.7793 3.7848 3.7929 3.7999 3.8154 3.8576 3.9290 3.9480 4.0253 4.1054 4.3297 4.3362 4.3611 4.4008 4.4129 4.4326</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 0.99999 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">-23.2855 -22.6328 -22.0288 -21.7479 -21.5905 -21.5030 -21.3188 -21.0867 -20.8845 -20.3524 -20.3163 -20.1346 -20.0540 -19.9394 -19.8450 -19.6392 -19.4539 -19.3887 -19.0064 -18.5785 -18.1254 -18.0197 -17.9273 -17.8712 -17.7879 -17.7588 -17.6667 -17.5771 -17.5337 -17.1904 -17.1403 -16.7363 -16.4080 -16.0292 -15.8724 -15.8120 -15.5863 -15.2360 -15.1428 -14.7977 -14.5600 -14.4351 -14.3985 -14.2399 -14.1775 -14.0814 -14.0465 -14.0321 -13.7623 -13.4372 -13.1823 -13.0590 -12.9653 -12.7548 -12.5955 -12.4834 -12.0852 -11.7385 -11.6711 -11.5461 -11.3382 -11.1388 -10.9626 -10.8919 -10.7837 -10.7144 -10.7103 -10.6794 -10.6605 -10.6054 -10.5046 -10.4420 -10.3878 -10.3607 -10.0862 -9.9530 -9.7834 -9.7486 -9.7132 -9.5759 -9.5450 -9.5332 -9.4618 -9.4395 -9.3860 -9.2177 -9.1788 -9.0175 -8.9944 -8.9523 -8.9302 -8.7916 -8.6808 -8.6103 -8.4884 -8.4060 -8.3459 -8.3387 -8.2945 -8.1351 -8.0962 -8.0732 -8.0717 -8.0269 -7.9748 -7.8931 -7.7427 -7.5729 -7.5617 -7.4981 -7.3471 -7.2410 -7.1996 -7.1952 -7.0845 -7.0248 -6.9940 -6.8941 -6.5952 -6.3780 -6.1085 -6.0262 -5.8965 -5.8337 -5.5362 -5.5192 -5.5081 -5.4854 -5.4205 -5.4016 -5.3681 -5.2916 -5.2863 -5.2427 -5.1316 -5.1242 -4.9730 -4.7922 -4.6978 -4.2232 -3.7208 -3.6132 -3.4900 -3.2457 -3.1608 -2.6129 -2.6004 -2.4748 -2.4156 -1.7177 -1.1671 -0.9373 -0.9355 -0.8326 -0.7561 -0.4268 -0.3489 -0.3127 -0.2750 -0.2577 -0.1873 -0.1836 -0.1499 0.1841 0.5731 0.6086 1.0515 1.2890 1.4012 1.4045 1.4153 1.4398 1.4787 1.5106 1.5523 1.6582 1.7610 1.7872 2.0429 2.1072 2.2319 2.2402 2.2645 2.2803 2.3043 2.3229 2.5713 2.5754 2.5799 2.5926 2.5988 2.6276 2.6427 2.6979 2.9229 3.0152 3.1914 3.2293 3.2341 3.2412 3.2510 3.2768 3.3013 3.3630 3.4972 3.5478 3.5972 3.6165 3.6279 3.6396 3.6598 3.6811 3.8367 3.9191 3.9741 4.0456 4.0546 4.0618 4.0632 4.0643 4.0853 4.1110 4.1210 4.1279 4.1342 4.1378 4.1483 4.1622 -23.2844 -22.6394 -21.9965 -21.8040 -21.6473 -21.4472 -21.2252 -20.9795 -20.8814 -20.6304 -20.4658 -20.2574 -20.0618 -19.8748 -19.6707 -19.4750 -19.2909 -19.1098 -18.8276 -18.7294 -18.6080 -18.3837 -18.2505 -18.0802 -17.8403 -17.7110 -17.4855 -17.3959 -17.1177 -16.9810 -16.8908 -16.7385 -16.3389 -16.2118 -15.9024 -15.6369 -15.4038 -15.3649 -15.1998 -15.0127 -14.9734 -14.7570 -14.6968 -14.4933 -14.2671 -13.8625 -13.7568 -13.6670 -13.4484 -13.3497 -13.1041 -12.9236 -12.8138 -12.6749 -12.4354 -12.2652 -12.1705 -11.8959 -11.7263 -11.6810 -11.5188 -11.4427 -11.3515 -11.2434 -11.0292 -10.9928 -10.8009 -10.6236 -10.4335 -10.3693 -10.3405 -10.2326 -10.0744 -10.0007 -9.9832 -9.8980 -9.7796 -9.7661 -9.7655 -9.6578 -9.6338 -9.5859 -9.3393 -9.3152 -9.2412 -9.1942 -9.1063 -9.0967 -9.0758 -8.9459 -8.9064 -8.8784 -8.7461 -8.6890 -8.6403 -8.5832 -8.5255 -8.4154 -8.2876 -8.2360 -8.2199 -8.0097 -8.0088 -7.9808 -7.9681 -7.7023 -7.6677 -7.5462 -7.5394 -7.4864 -7.2953 -7.2579 -7.1062 -7.0579 -6.9742 -6.9202 -6.7509 -6.6458 -6.5169 -6.3529 -6.3355 -6.2532 -6.2469 -5.9880 -5.9335 -5.9317 -5.7068 -5.4953 -5.4744 -5.3911 -5.2887 -5.2361 -5.2061 -5.1437 -4.9795 -4.9013 -4.6213 -4.5820 -4.3824 -4.2295 -3.9371 -3.7454 -3.4898 -3.4183 -3.3132 -2.7808 -2.6120 -2.2575 -2.0035 -1.6302 -1.2966 -1.1131 -1.0739 -0.9031 -0.8399 -0.8271 -0.6220 -0.4027 -0.2097 -0.1890 -0.0658 0.0125 0.4084 0.6973 0.7077 0.7550 0.9056 1.0012 1.1455 1.2685 1.3410 1.4288 1.5081 1.6282 1.6912 1.7784 1.8507 1.8644 1.9214 1.9294 2.0613 2.0860 2.1147 2.2170 2.3633 2.3820 2.3947 2.4542 2.5235 2.6152 2.6628 2.8171 2.9069 2.9728 2.9905 3.0039 3.0603 3.0671 3.0997 3.1701 3.2576 3.2904 3.2959 3.3248 3.3363 3.3921 3.4150 3.4505 3.5883 3.6030 3.6278 3.6421 3.7138 3.8102 3.8903 3.8961 3.9759 4.0026 4.0445 4.0530 4.0987 4.1686 4.2099 4.2278 4.2593 4.2724 4.3665 4.4420 -23.2846 -22.6373 -21.9940 -21.8553 -21.5853 -21.4218 -21.2290 -21.0019 -20.9513 -20.5617 -20.5027 -20.2280 -20.0716 -19.8274 -19.6222 -19.5590 -19.3001 -19.1216 -18.8711 -18.7073 -18.5934 -18.4406 -18.2319 -17.9610 -17.8173 -17.6795 -17.5586 -17.4002 -17.1842 -17.0430 -16.8865 -16.6183 -16.4211 -16.1793 -15.8227 -15.6701 -15.4444 -15.3515 -15.2772 -15.0053 -14.8902 -14.8202 -14.6313 -14.4933 -14.2654 -13.8795 -13.7721 -13.6104 -13.5015 -13.3439 -13.0596 -12.9896 -12.8093 -12.6608 -12.4474 -12.2429 -12.1378 -11.9495 -11.7353 -11.6863 -11.5125 -11.3991 -11.3539 -11.2448 -11.0830 -10.9983 -10.8208 -10.5786 -10.4505 -10.3426 -10.3213 -10.1625 -10.1063 -9.9987 -9.9849 -9.9298 -9.7912 -9.7699 -9.7076 -9.6870 -9.6310 -9.5489 -9.4532 -9.2873 -9.2439 -9.1890 -9.1251 -9.1229 -9.0752 -8.9566 -8.8381 -8.8279 -8.7470 -8.7390 -8.6130 -8.5753 -8.5657 -8.3758 -8.3198 -8.2262 -8.2240 -8.0979 -8.0262 -7.9267 -7.9255 -7.7400 -7.6627 -7.5761 -7.4937 -7.4385 -7.2867 -7.2692 -7.1296 -7.0442 -6.9647 -6.9346 -6.7180 -6.6376 -6.5397 -6.3845 -6.3760 -6.2537 -6.1909 -6.0311 -6.0168 -5.9309 -5.5670 -5.5087 -5.4368 -5.4273 -5.3333 -5.2300 -5.1880 -5.1110 -4.9794 -4.9149 -4.6145 -4.5803 -4.3980 -4.2351 -3.9250 -3.7451 -3.5035 -3.4897 -3.2402 -2.7825 -2.6120 -2.2820 -1.9952 -1.6050 -1.2291 -1.1268 -1.0828 -0.9429 -0.8343 -0.8255 -0.6405 -0.4241 -0.2583 -0.1959 -0.0806 0.0834 0.4193 0.6961 0.7243 0.7713 0.9138 0.9998 1.1379 1.2718 1.3538 1.4333 1.4921 1.5728 1.7121 1.7783 1.8610 1.8693 1.9167 1.9210 2.0659 2.0857 2.1041 2.2191 2.3495 2.3837 2.3915 2.4616 2.5226 2.6119 2.6638 2.8145 2.9098 2.9873 2.9926 3.0014 3.0448 3.0693 3.1053 3.1756 3.2611 3.2882 3.2965 3.3300 3.3393 3.3814 3.4264 3.4405 3.5942 3.6023 3.6316 3.6484 3.6945 3.8090 3.8933 3.8989 3.9657 4.0053 4.0447 4.0591 4.0991 4.1754 4.2064 4.2286 4.2572 4.2707 4.3730 4.4310 -23.2839 -22.6454 -21.9523 -21.8331 -21.6618 -21.4110 -21.2763 -21.0173 -20.8459 -20.6420 -20.4855 -20.1035 -19.9812 -19.9555 -19.7768 -19.4655 -19.2694 -19.1161 -18.9402 -18.7460 -18.6586 -18.4053 -18.0783 -17.9962 -17.7720 -17.6977 -17.5333 -17.3143 -17.1757 -17.1181 -16.9551 -16.6470 -16.4897 -16.0912 -15.8669 -15.6388 -15.4952 -15.4108 -15.2497 -15.0232 -14.9611 -14.7255 -14.6051 -14.3440 -14.2081 -13.9946 -13.7132 -13.5812 -13.4700 -13.3069 -13.2093 -12.9578 -12.8204 -12.7381 -12.5275 -12.2740 -12.0552 -11.9010 -11.8494 -11.7095 -11.5860 -11.4508 -11.4126 -11.1276 -10.9928 -10.8253 -10.7235 -10.6417 -10.4169 -10.3227 -10.3120 -10.2043 -10.0792 -10.0741 -10.0347 -9.9069 -9.8108 -9.7549 -9.7347 -9.6522 -9.5081 -9.5070 -9.4756 -9.3751 -9.3124 -9.1702 -9.1441 -9.0946 -9.0541 -8.9122 -8.9011 -8.8408 -8.7994 -8.7899 -8.7329 -8.6086 -8.5180 -8.3678 -8.3115 -8.2499 -8.2078 -8.0548 -7.9669 -7.8672 -7.8656 -7.7127 -7.6943 -7.5188 -7.5033 -7.4118 -7.4093 -7.3606 -7.0657 -7.0572 -6.9185 -6.8822 -6.7335 -6.6659 -6.5149 -6.4903 -6.3612 -6.2742 -6.2183 -6.0560 -5.9566 -5.9533 -5.6256 -5.4512 -5.4088 -5.3661 -5.2982 -5.2476 -5.1981 -5.1256 -4.9834 -4.8229 -4.6854 -4.6221 -4.3632 -4.2046 -3.9732 -3.8270 -3.4905 -3.4648 -3.1512 -2.8149 -2.6120 -2.3442 -2.0133 -1.5802 -1.2787 -1.1132 -1.0352 -0.8617 -0.8344 -0.7802 -0.5407 -0.3928 -0.3714 -0.1926 -0.0745 0.0421 0.2226 0.6821 0.7000 0.8124 0.9296 0.9861 1.1103 1.2803 1.3519 1.4347 1.4912 1.6007 1.7170 1.7770 1.8664 1.9187 1.9275 2.0420 2.0853 2.0907 2.1966 2.2208 2.2471 2.3834 2.3960 2.4537 2.5230 2.6128 2.6511 2.8140 2.9372 2.9573 2.9903 3.0033 3.0438 3.0716 3.0720 3.1789 3.2395 3.2899 3.3114 3.3364 3.3530 3.3942 3.4138 3.4458 3.5748 3.6016 3.6172 3.6447 3.7008 3.7469 3.8569 3.9100 3.9315 3.9887 4.0361 4.0799 4.1266 4.1401 4.2106 4.2461 4.2583 4.2687 4.3576 4.3740 -23.2837 -22.6445 -21.9543 -21.8641 -21.6373 -21.4505 -21.1351 -21.0051 -20.8327 -20.6614 -20.6068 -20.3964 -19.9969 -19.7296 -19.5434 -19.3842 -19.3010 -19.1520 -18.9478 -18.6664 -18.6060 -18.4616 -18.3062 -18.1657 -17.9898 -17.7720 -17.4943 -17.2123 -16.9984 -16.8997 -16.8250 -16.5204 -16.4182 -16.1776 -15.9257 -15.7493 -15.6117 -15.4282 -15.2755 -15.1478 -14.8485 -14.6947 -14.5348 -14.3819 -14.3361 -14.1510 -14.0131 -13.6976 -13.3274 -13.1261 -12.7551 -12.7145 -12.5598 -12.4450 -12.3676 -12.3043 -12.2062 -12.1718 -12.1376 -12.0001 -11.7681 -11.6060 -11.2963 -11.1519 -11.0143 -10.9800 -10.7117 -10.4324 -10.4060 -10.2977 -10.2937 -10.2110 -10.1347 -10.0918 -9.9130 -9.8735 -9.8256 -9.7500 -9.6535 -9.5415 -9.4897 -9.4106 -9.3948 -9.3683 -9.3269 -9.3099 -9.2512 -9.1274 -9.0931 -9.0581 -8.9619 -8.7829 -8.7684 -8.6941 -8.6122 -8.5625 -8.4699 -8.4491 -8.4074 -8.3105 -8.2134 -8.0922 -8.0155 -7.8744 -7.8738 -7.8461 -7.6713 -7.5757 -7.4910 -7.3140 -7.1620 -7.1391 -7.1114 -7.0575 -6.9738 -6.7846 -6.6888 -6.6106 -6.5734 -6.4561 -6.3652 -6.3324 -6.2009 -6.0852 -6.0056 -5.9825 -5.9081 -5.7190 -5.6138 -5.4409 -5.2335 -5.1892 -5.0649 -4.9838 -4.8771 -4.6750 -4.6259 -4.5380 -4.2617 -4.2231 -3.9823 -3.9505 -3.4901 -3.4604 -3.3549 -2.8172 -2.6122 -2.1848 -1.9720 -1.5395 -1.2955 -1.1362 -1.1042 -0.9770 -0.9052 -0.8379 -0.6773 -0.4939 -0.1951 -0.1582 -0.0659 0.2354 0.3838 0.6813 0.7029 0.8338 0.8616 1.0323 1.1426 1.2459 1.4708 1.5259 1.6148 1.6655 1.6881 1.7678 1.7760 1.8509 1.8540 1.9476 1.9698 1.9735 2.0295 2.0321 2.4294 2.5407 2.5663 2.6048 2.6111 2.6410 2.6718 2.6944 2.7198 2.7901 2.8678 2.8909 2.8937 2.9309 3.0208 3.0339 3.2049 3.2869 3.4151 3.4382 3.4475 3.4882 3.5122 3.5509 3.6076 3.6140 3.7179 3.7894 3.7916 3.7965 3.8079 3.8142 3.8383 3.8797 3.9391 3.9582 4.0423 4.1340 4.3397 4.3406 4.3631 4.4021 4.4232 4.4410</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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">0.005566 -0.003401 -0.000088 -0.000198 0.004815 -0.000037 0.002175 -0.002330 0.001355 0.000681 -0.003229 -0.000419 -0.003753 -0.004159 -0.000093 0.002837 -0.003028 -0.000349 0.001961 0.008909 -0.000047 -0.008088 0.004848 -0.000298 0.004076 0.001309 -0.001465 0.001397 -0.004329 -0.001955 -0.002659 -0.008494 -0.003167 0.001195 -0.003071 -0.002969 -0.001423 0.005044 -0.002751 0.002132 0.002549 -0.001957 -0.006840 0.003510 -0.001121 -0.002255 -0.004407 -0.000630 0.003158 0.006033 0.000541 0.000845 -0.001670 0.002245 -0.011294 -0.005596 0.001799 0.005305 -0.000506 0.002559 -0.003865 0.000188 -0.002314 0.002039 -0.002802 -0.001740 -0.007723 0.002103 -0.003075 0.002403 0.004228 -0.002293 0.005207 0.003981 -0.000728 -0.000657 0.004581 0.004788 0.005754 0.007693 0.000517 -0.003613 0.002242 -0.000847 0.000052 0.007112 -0.000663 0.000825 0.000607 0.000230 -0.002269 0.003348 -0.001941 0.005699 0.007564 0.000428 -0.003574 -0.000406 0.004615 0.009017 0.006255 0.002958 -0.003486 0.001617 0.000403 0.002062 -0.000453 -0.000026 -0.002044 0.002851 0.002097 -0.008111 -0.000454 0.002406 0.007844 -0.001860 0.000467 -0.001713 -0.001673 0.001985 0.003533 0.002586 0.000257 -0.000439 0.000628 0.001776 -0.005802 0.000825 0.002386 0.004105 0.002989 0.002527 -0.007947 0.002933 0.000407 0.004374 -0.000088 -0.000650 -0.007641 -0.002689 -0.000481 0.001579 -0.011227 0.001479 -0.000265 0.008606 0.002213 0.005822 -0.005043 0.004377 -0.007029 -0.001274 0.002382 0.006249 0.002089 0.003312 -0.007475 -0.007538 0.000333 -0.004329 0.003644 0.000382 0.001977 0.000839 -0.001009 0.004475 -0.001893 -0.001534 0.001006 -0.003209 -0.002161 0.005188 -0.000563 -0.001557 -0.004521 -0.006948 -0.001776 -0.000366 -0.000718 0.000405 0.005314 -0.010676 -0.000960 0.005842 -0.003653 0.002264 0.004071 0.001885 -0.002717 -0.002255 0.001387 -0.001400 -0.001526 0.004278 -0.003816 -0.005459 -0.007156 -0.005575 0.000655 -0.005807 0.006010 -0.001846 0.000484 0.003699 0.000092 -0.002573 -0.012643 0.003952 -0.001638 0.003651</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">0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -0.000 0.001 -0.001 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.001 -0.001 -0.007 -0.007 -0.007 -0.003 -0.001 -0.001 0.055 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="70">0.001 0.001 -0.000 -0.002 0.001 -0.001 0.002 -0.001 -0.000 -0.001 0.000 -0.002 0.000 -0.000 0.001 -0.004 0.002 -0.000 -0.001 -0.004 0.001 -0.002 0.001 -0.001 0.003 -0.003 0.000 -0.001 0.000 -0.003 0.007 -0.005 0.002 -0.001 0.001 -0.001 0.009 -0.006 0.017 0.010 0.004 0.003 -0.000 0.002 -0.001 0.001 -0.002 0.003 -0.000 -0.004 0.006 -0.002 -0.001 0.001 -0.001 0.003 -0.001 0.006 -0.001 0.003 -0.007 -0.007 -0.066 -0.026 -0.028 -0.026 -0.002 -0.007 0.017 -0.004</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 1.844 0.129</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="70">0.001 0.002 -0.000 -0.002 0.001 -0.001 0.002 -0.001 -0.000 -0.001 0.000 -0.002 0.001 -0.000 0.001 -0.004 0.002 -0.000 -0.001 -0.004 0.001 -0.002 0.001 -0.001 0.003 -0.003 0.001 -0.001 0.000 -0.003 0.007 -0.005 0.002 -0.001 0.001 -0.001 0.010 -0.007 0.018 0.011 0.004 0.004 -0.000 0.003 -0.001 0.001 -0.002 0.003 -0.000 -0.004 0.007 -0.002 -0.001 0.001 -0.001 0.003 -0.001 0.006 -0.001 0.004 -0.008 -0.008 -0.073 -0.033 -0.035 -0.029 -0.003 -0.008 1.916 0.124</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.027</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.115</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">1.973</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">1.885</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-637.06206644</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-637.06206618</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-637.06206631</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.9803</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="22.01157"
                        xFract="0.98790643"
                        y3="12.79751"
                        yFract="0.99833531"
                        z3="6.98741"
                        zFract="0.36775842"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.04595"
                        xFract="0.04326904"
                        y3="0.70232"
                        yFract="0.05478807"
                        z3="6.98827"
                        zFract="0.36780368"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.85722"
                        xFract="0.98850996"
                        y3="2.12239"
                        yFract="0.1655679"
                        z3="6.98688"
                        zFract="0.36773053"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.28864"
                        xFract="0.04383392"
                        y3="2.84024"
                        yFract="0.22156747"
                        z3="6.98937"
                        zFract="0.36786158"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.07993"
                        xFract="0.98752726"
                        y3="4.26538"
                        yFract="0.33274281"
                        z3="6.98817"
                        zFract="0.36779842"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.51693"
                        xFract="0.04326369"
                        y3="4.98232"
                        yFract="0.38867139"
                        z3="6.98956"
                        zFract="0.36787158"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.31589"
                        xFract="0.98774083"
                        y3="6.40065"
                        yFract="0.49931548"
                        z3="6.98868"
                        zFract="0.36782526"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.76217"
                        xFract="0.04389865"
                        y3="7.12286"
                        yFract="0.55565517"
                        z3="6.98925"
                        zFract="0.36785526"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.52503"
                        xFract="0.9860789"
                        y3="8.53755"
                        yFract="0.66601531"
                        z3="6.98909"
                        zFract="0.36784684"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.95667"
                        xFract="0.04163069"
                        y3="9.24994"
                        yFract="0.72158894"
                        z3="6.98887"
                        zFract="0.36783526"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.76471"
                        xFract="0.98660191"
                        y3="10.67133"
                        yFract="0.83247175"
                        z3="6.98871"
                        zFract="0.36782684"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.19043"
                        xFract="0.04176038"
                        y3="11.38355"
                        yFract="0.88803212"
                        z3="6.98873"
                        zFract="0.36782789"/>
                  <atom elementType="C"
                        id="a13"
                        x3="9.67918"
                        xFract="0.15395186"
                        y3="12.81786"
                        yFract="0.99992281"
                        z3="6.99088"
                        zFract="0.36794105"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.51538"
                        xFract="0.20977182"
                        y3="0.71075"
                        yFract="0.05544569"
                        z3="6.99313"
                        zFract="0.36805947"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.52932"
                        xFract="0.15498628"
                        y3="2.13947"
                        yFract="0.16690031"
                        z3="6.9928"
                        zFract="0.36804211"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.76915"
                        xFract="0.21059301"
                        y3="2.86129"
                        yFract="0.22320958"
                        z3="6.99448"
                        zFract="0.36813053"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.77217"
                        xFract="0.1549492"
                        y3="4.2931"
                        yFract="0.33490525"
                        z3="6.99248"
                        zFract="0.36802526"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.03871"
                        xFract="0.15615374"
                        y3="6.45593"
                        yFract="0.50362788"
                        z3="6.99088"
                        zFract="0.36794105"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.18036"
                        xFract="0.15169803"
                        y3="8.54756"
                        yFract="0.66679619"
                        z3="6.98826"
                        zFract="0.36780316"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.42021"
                        xFract="0.20699992"
                        y3="9.27723"
                        yFract="0.72371784"
                        z3="6.98716"
                        zFract="0.36774526"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.42351"
                        xFract="0.15235717"
                        y3="10.68386"
                        yFract="0.83344922"
                        z3="6.98851"
                        zFract="0.36781632"/>
                  <atom elementType="C"
                        id="a22"
                        x3="9.6601"
                        xFract="0.20825988"
                        y3="11.39248"
                        yFract="0.88872875"
                        z3="6.98965"
                        zFract="0.36787632"/>
                  <atom elementType="C"
                        id="a23"
                        x3="12.14151"
                        xFract="0.32089706"
                        y3="12.80265"
                        yFract="0.99873628"
                        z3="6.99357"
                        zFract="0.36808263"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.9792"
                        xFract="0.37663709"
                        y3="0.70017"
                        yFract="0.05462035"
                        z3="6.99493"
                        zFract="0.36815421"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.00279"
                        xFract="0.3221072"
                        y3="2.13905"
                        yFract="0.16686755"
                        z3="6.99627"
                        zFract="0.36822474"/>
                  <atom elementType="C"
                        id="a26"
                        x3="10.80613"
                        xFract="0.3704746"
                        y3="9.21865"
                        yFract="0.71914801"
                        z3="6.98711"
                        zFract="0.36774263"/>
                  <atom elementType="C"
                        id="a27"
                        x3="10.86752"
                        xFract="0.31854484"
                        y3="10.65634"
                        yFract="0.83130238"
                        z3="6.98848"
                        zFract="0.36781474"/>
                  <atom elementType="C"
                        id="a28"
                        x3="12.11671"
                        xFract="0.37513848"
                        y3="11.36907"
                        yFract="0.88690253"
                        z3="6.99025"
                        zFract="0.36790789"/>
                  <atom elementType="C"
                        id="a29"
                        x3="14.60656"
                        xFract="0.4874858"
                        y3="12.80129"
                        yFract="0.99863019"
                        z3="6.99306"
                        zFract="0.36805579"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.44908"
                        xFract="0.54351703"
                        y3="0.69971"
                        yFract="0.05458446"
                        z3="6.99329"
                        zFract="0.36806789"/>
                  <atom elementType="C"
                        id="a31"
                        x3="8.49413"
                        xFract="0.49035035"
                        y3="2.14081"
                        yFract="0.16700485"
                        z3="6.99726"
                        zFract="0.36827684"/>
                  <atom elementType="C"
                        id="a32"
                        x3="12.06256"
                        xFract="0.53888326"
                        y3="7.07724"
                        yFract="0.55209635"
                        z3="6.99339"
                        zFract="0.36807316"/>
                  <atom elementType="C"
                        id="a33"
                        x3="12.05701"
                        xFract="0.48258676"
                        y3="8.51094"
                        yFract="0.66393946"
                        z3="6.98754"
                        zFract="0.36776526"/>
                  <atom elementType="C"
                        id="a34"
                        x3="13.30987"
                        xFract="0.5395512"
                        y3="9.22052"
                        yFract="0.71929388"
                        z3="6.98595"
                        zFract="0.36768158"/>
                  <atom elementType="C"
                        id="a35"
                        x3="13.34234"
                        xFract="0.48585292"
                        y3="10.65346"
                        yFract="0.83107771"
                        z3="6.98796"
                        zFract="0.36778737"/>
                  <atom elementType="C"
                        id="a36"
                        x3="14.58357"
                        xFract="0.54180035"
                        y3="11.36897"
                        yFract="0.88689473"
                        z3="6.98944"
                        zFract="0.36786526"/>
                  <atom elementType="C"
                        id="a37"
                        x3="17.06324"
                        xFract="0.6542057"
                        y3="12.78207"
                        yFract="0.99713083"
                        z3="6.98999"
                        zFract="0.36789421"/>
                  <atom elementType="C"
                        id="a38"
                        x3="10.90382"
                        xFract="0.71105759"
                        y3="0.65609"
                        yFract="0.05118166"
                        z3="6.98869"
                        zFract="0.36782579"/>
                  <atom elementType="C"
                        id="a39"
                        x3="10.91784"
                        xFract="0.65712035"
                        y3="2.0632"
                        yFract="0.16095048"
                        z3="6.9918"
                        zFract="0.36798947"/>
                  <atom elementType="C"
                        id="a40"
                        x3="12.17388"
                        xFract="0.71429221"
                        y3="2.77297"
                        yFract="0.21631973"
                        z3="6.98931"
                        zFract="0.36785842"/>
                  <atom elementType="C"
                        id="a41"
                        x3="13.31768"
                        xFract="0.70774754"
                        y3="4.92188"
                        yFract="0.38395646"
                        z3="6.99007"
                        zFract="0.36789842"/>
                  <atom elementType="C"
                        id="a42"
                        x3="13.32148"
                        xFract="0.65190446"
                        y3="6.36015"
                        yFract="0.49615607"
                        z3="6.99019"
                        zFract="0.36790474"/>
                  <atom elementType="C"
                        id="a43"
                        x3="14.55477"
                        xFract="0.7071497"
                        y3="7.07991"
                        yFract="0.55230464"
                        z3="6.9863"
                        zFract="0.3677"/>
                  <atom elementType="C"
                        id="a44"
                        x3="14.55173"
                        xFract="0.65117684"
                        y3="8.50966"
                        yFract="0.66383961"
                        z3="6.98579"
                        zFract="0.36767316"/>
                  <atom elementType="C"
                        id="a45"
                        x3="15.79787"
                        xFract="0.70759094"
                        y3="9.22171"
                        yFract="0.71938672"
                        z3="6.98652"
                        zFract="0.36771158"/>
                  <atom elementType="C"
                        id="a46"
                        x3="15.81246"
                        xFract="0.65298271"
                        y3="10.64701"
                        yFract="0.83057454"
                        z3="6.98803"
                        zFract="0.36779105"/>
                  <atom elementType="C"
                        id="a47"
                        x3="17.05042"
                        xFract="0.70893663"
                        y3="11.35669"
                        yFract="0.88593677"
                        z3="6.98852"
                        zFract="0.36781684"/>
                  <atom elementType="C"
                        id="a48"
                        x3="19.54355"
                        xFract="0.82200129"
                        y3="12.7762"
                        yFract="0.99667291"
                        z3="6.98675"
                        zFract="0.36772368"/>
                  <atom elementType="C"
                        id="a49"
                        x3="13.38085"
                        xFract="0.87792014"
                        y3="0.66846"
                        yFract="0.05214665"
                        z3="6.98546"
                        zFract="0.36765579"/>
                  <atom elementType="C"
                        id="a50"
                        x3="13.39786"
                        xFract="0.82372737"
                        y3="2.0873"
                        yFract="0.16283053"
                        z3="6.98512"
                        zFract="0.36763789"/>
                  <atom elementType="C"
                        id="a51"
                        x3="14.6167"
                        xFract="0.87740624"
                        y3="2.82219"
                        yFract="0.22015938"
                        z3="6.98492"
                        zFract="0.36762737"/>
                  <atom elementType="C"
                        id="a52"
                        x3="14.58824"
                        xFract="0.82015172"
                        y3="4.24077"
                        yFract="0.33082298"
                        z3="6.98598"
                        zFract="0.36768316"/>
                  <atom elementType="C"
                        id="a53"
                        x3="15.82836"
                        xFract="0.87582563"
                        y3="4.96137"
                        yFract="0.38703708"
                        z3="6.98658"
                        zFract="0.36771474"/>
                  <atom elementType="C"
                        id="a54"
                        x3="15.81719"
                        xFract="0.81966548"
                        y3="6.38184"
                        yFract="0.49784811"
                        z3="6.98626"
                        zFract="0.36769789"/>
                  <atom elementType="C"
                        id="a55"
                        x3="17.06006"
                        xFract="0.87578066"
                        y3="7.09589"
                        yFract="0.55355124"
                        z3="6.9872"
                        zFract="0.36774737"/>
                  <atom elementType="C"
                        id="a56"
                        x3="17.04332"
                        xFract="0.81908779"
                        y3="8.52037"
                        yFract="0.6646751"
                        z3="6.9873"
                        zFract="0.36775263"/>
                  <atom elementType="C"
                        id="a57"
                        x3="18.27958"
                        xFract="0.87475485"
                        y3="9.23446"
                        yFract="0.72038135"
                        z3="6.98851"
                        zFract="0.36781632"/>
                  <atom elementType="C"
                        id="a58"
                        x3="18.2849"
                        xFract="0.81974384"
                        y3="10.65403"
                        yFract="0.83112217"
                        z3="6.98827"
                        zFract="0.36780368"/>
                  <atom elementType="C"
                        id="a59"
                        x3="19.52915"
                        xFract="0.87611685"
                        y3="11.36386"
                        yFract="0.8864961"
                        z3="6.98816"
                        zFract="0.36779789"/>
                  <atom elementType="C"
                        id="a60"
                        x3="7.24451"
                        xFract="0.32213887"
                        y3="4.28896"
                        yFract="0.33458229"
                        z3="6.99773"
                        zFract="0.36830158"/>
                  <atom elementType="C"
                        id="a61"
                        x3="7.23929"
                        xFract="0.37790241"
                        y3="2.85027"
                        yFract="0.22234991"
                        z3="6.99802"
                        zFract="0.36831684"/>
                  <atom elementType="C"
                        id="a62"
                        x3="6.01569"
                        xFract="0.2107432"
                        y3="5.01651"
                        yFract="0.39133855"
                        z3="6.99364"
                        zFract="0.36808632"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.46758"
                        xFract="0.37827532"
                        y3="4.96817"
                        yFract="0.38756754"
                        z3="7.00211"
                        zFract="0.36853211"/>
                  <atom elementType="C"
                        id="a64"
                        x3="12.11216"
                        xFract="0.65559809"
                        y3="4.17085"
                        yFract="0.32536851"
                        z3="6.99401"
                        zFract="0.36810579"/>
                  <atom elementType="C"
                        id="a65"
                        x3="9.73778"
                        xFract="0.5473463"
                        y3="2.83363"
                        yFract="0.22105182"
                        z3="6.99856"
                        zFract="0.36834526"/>
                  <atom elementType="N"
                        id="a66"
                        x3="10.90661"
                        xFract="0.48717604"
                        y3="6.40073"
                        yFract="0.49932172"
                        z3="7.00256"
                        zFract="0.36855579"/>
                  <atom elementType="N"
                        id="a67"
                        x3="9.58487"
                        xFract="0.31380983"
                        y3="8.55612"
                        yFract="0.66746396"
                        z3="6.98719"
                        zFract="0.36774684"/>
                  <atom elementType="N"
                        id="a68"
                        x3="7.24025"
                        xFract="0.20947866"
                        y3="7.16993"
                        yFract="0.55932711"
                        z3="6.99056"
                        zFract="0.36792421"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="10.24131"
                        xFract="0.5060801"
                        y3="4.76374"
                        yFract="0.37161994"
                        z3="7.00849"
                        zFract="0.36886789"/>
                  <atom elementType="Co"
                        id="a70"
                        x3="9.12282"
                        xFract="0.35549633"
                        y3="6.68708"
                        yFract="0.52165992"
                        z3="6.9961"
                        zFract="0.36821579"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a57" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a18 a62" order="S"/>
                  <bond atomRefs2="a18 a68" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a68" order="S"/>
                  <bond atomRefs2="a20 a67" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a26 a67" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a66" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a64" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" 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="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="C65CoFeN3">
                  <atomArray count="65 1 1 3" elementType="C Co Fe N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">937.4938000000006</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
