<?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">2024-06-11T01:41:27.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.801932335</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801932334569594</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="21.98610311"
                        xFract="0.98569898"
                        y3="12.80999404"
                        yFract="0.99930919"
                        z3="7.01880406"
                        zFract="0.36941074"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.02184415"
                        xFract="0.04152192"
                        y3="0.7053595"
                        yFract="0.05502518"
                        z3="7.01418098"
                        zFract="0.36916742"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.83204691"
                        xFract="0.98663964"
                        y3="2.12673967"
                        yFract="0.16590722"
                        z3="7.00876636"
                        zFract="0.36888244"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.27296593"
                        xFract="0.04287244"
                        y3="2.83774177"
                        yFract="0.22137258"
                        z3="7.00105654"
                        zFract="0.36847666"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.0596915"
                        xFract="0.98651745"
                        y3="4.25621514"
                        yFract="0.33202786"
                        z3="6.9984448"
                        zFract="0.3683392"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.51431023"
                        xFract="0.04379063"
                        y3="4.96427288"
                        yFract="0.38726353"
                        z3="6.99273112"
                        zFract="0.36803848"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.28021399"
                        xFract="0.9860381"
                        y3="6.38251154"
                        yFract="0.4979005"
                        z3="6.99856222"
                        zFract="0.36834538"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.71180757"
                        xFract="0.04110301"
                        y3="7.10730351"
                        yFract="0.55444161"
                        z3="6.99651003"
                        zFract="0.36823737"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.50916996"
                        xFract="0.98538176"
                        y3="8.52795276"
                        yFract="0.66526663"
                        z3="7.00670353"
                        zFract="0.36877387"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.94364118"
                        xFract="0.04098732"
                        y3="9.24386794"
                        yFract="0.72111526"
                        z3="7.00758969"
                        zFract="0.36882051"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.74735729"
                        xFract="0.98564007"
                        y3="10.66593366"
                        yFract="0.83205078"
                        z3="7.01604032"
                        zFract="0.36926528"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.17701345"
                        xFract="0.04054383"
                        y3="11.39150144"
                        yFract="0.88865241"
                        z3="7.0177355"
                        zFract="0.3693545"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.26066627"
                        xFract="0.15251235"
                        y3="0.00552313"
                        yFract="0.00043086"
                        z3="7.01460829"
                        zFract="0.36918991"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.50492395"
                        xFract="0.20907625"
                        y3="0.71047242"
                        yFract="0.05542404"
                        z3="7.0091684"
                        zFract="0.3689036"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5321302"
                        xFract="0.15519781"
                        y3="2.13891425"
                        yFract="0.16685696"
                        z3="6.99963762"
                        zFract="0.36840198"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.78170533"
                        xFract="0.21200273"
                        y3="2.84689443"
                        yFract="0.22208658"
                        z3="6.99124608"
                        zFract="0.36796032"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.79983459"
                        xFract="0.15731229"
                        y3="4.28043226"
                        yFract="0.33391704"
                        z3="6.98518907"
                        zFract="0.36764153"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.95330521"
                        xFract="0.15175364"
                        y3="6.42081298"
                        yFract="0.5008884"
                        z3="6.98581778"
                        zFract="0.36767462"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.21261617"
                        xFract="0.20938692"
                        y3="7.12441886"
                        yFract="0.55577678"
                        z3="6.98606801"
                        zFract="0.36768779"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.18563602"
                        xFract="0.15202951"
                        y3="8.54819988"
                        yFract="0.66684611"
                        z3="6.99820331"
                        zFract="0.36832649"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.39974713"
                        xFract="0.20541349"
                        y3="9.2824596"
                        yFract="0.7241258"
                        z3="7.00386113"
                        zFract="0.36862427"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.41150519"
                        xFract="0.1509626"
                        y3="10.69882068"
                        yFract="0.8346163"
                        z3="7.01422468"
                        zFract="0.36916972"/>
                  <atom elementType="C"
                        id="a23"
                        x3="9.64935504"
                        xFract="0.207155"
                        y3="11.40219569"
                        yFract="0.88948667"
                        z3="7.01613817"
                        zFract="0.36927043"/>
                  <atom elementType="C"
                        id="a24"
                        x3="12.13220098"
                        xFract="0.3201864"
                        y3="12.804746"
                        yFract="0.99889979"
                        z3="7.01258935"
                        zFract="0.36908365"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.97442742"
                        xFract="0.37723055"
                        y3="0.6766886"
                        yFract="0.05278856"
                        z3="7.00829706"
                        zFract="0.36885774"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.01862836"
                        xFract="0.32455572"
                        y3="2.1037083"
                        yFract="0.16411054"
                        z3="6.99669148"
                        zFract="0.36824692"/>
                  <atom elementType="C"
                        id="a27"
                        x3="9.60732059"
                        xFract="0.36941783"
                        y3="7.16934431"
                        yFract="0.55928142"
                        z3="6.98321307"
                        zFract="0.36753753"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.6219583"
                        xFract="0.31527077"
                        y3="8.58290358"
                        yFract="0.66955335"
                        z3="6.99732627"
                        zFract="0.36828033"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.86417531"
                        xFract="0.37257206"
                        y3="9.26541335"
                        yFract="0.72279602"
                        z3="7.00607596"
                        zFract="0.36874084"/>
                  <atom elementType="C"
                        id="a30"
                        x3="10.87876373"
                        xFract="0.31819099"
                        y3="10.68488672"
                        yFract="0.83352931"
                        z3="7.01459176"
                        zFract="0.36918904"/>
                  <atom elementType="C"
                        id="a31"
                        x3="12.11955694"
                        xFract="0.37499829"
                        y3="11.37759516"
                        yFract="0.88756758"
                        z3="7.01699184"
                        zFract="0.36931536"/>
                  <atom elementType="C"
                        id="a32"
                        x3="14.59078921"
                        xFract="0.48805519"
                        y3="12.75937625"
                        yFract="0.99536049"
                        z3="7.01353289"
                        zFract="0.36913331"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.4272295"
                        xFract="0.54452329"
                        y3="0.63606554"
                        yFract="0.04961955"
                        z3="7.01139026"
                        zFract="0.36902054"/>
                  <atom elementType="C"
                        id="a34"
                        x3="8.43362831"
                        xFract="0.48969834"
                        y3="2.05273415"
                        yFract="0.16013404"
                        z3="7.00242758"
                        zFract="0.36854882"/>
                  <atom elementType="C"
                        id="a35"
                        x3="12.02769534"
                        xFract="0.53572935"
                        y3="7.09771168"
                        yFract="0.55369335"
                        z3="6.99584902"
                        zFract="0.36820258"/>
                  <atom elementType="C"
                        id="a36"
                        x3="12.08180654"
                        xFract="0.48363121"
                        y3="8.52711146"
                        yFract="0.665201"
                        z3="7.00560305"
                        zFract="0.36871595"/>
                  <atom elementType="C"
                        id="a37"
                        x3="13.32428785"
                        xFract="0.54072667"
                        y3="9.215356"
                        yFract="0.71889104"
                        z3="7.01506391"
                        zFract="0.36921389"/>
                  <atom elementType="C"
                        id="a38"
                        x3="13.33789911"
                        xFract="0.48599589"
                        y3="10.64210265"
                        yFract="0.83019172"
                        z3="7.01824375"
                        zFract="0.36938125"/>
                  <atom elementType="C"
                        id="a39"
                        x3="14.57803697"
                        xFract="0.54259326"
                        y3="11.33905811"
                        yFract="0.8845613"
                        z3="7.01914378"
                        zFract="0.36942862"/>
                  <atom elementType="C"
                        id="a40"
                        x3="17.05691155"
                        xFract="0.65469708"
                        y3="12.75851085"
                        yFract="0.99529298"
                        z3="7.01718146"
                        zFract="0.36932534"/>
                  <atom elementType="C"
                        id="a41"
                        x3="10.87935366"
                        xFract="0.7088315"
                        y3="0.67078475"
                        yFract="0.052328"
                        z3="7.0158412"
                        zFract="0.3692548"/>
                  <atom elementType="C"
                        id="a42"
                        x3="10.85703338"
                        xFract="0.65165613"
                        y3="2.09796982"
                        yFract="0.16366288"
                        z3="7.00932287"
                        zFract="0.36891173"/>
                  <atom elementType="C"
                        id="a43"
                        x3="12.11887865"
                        xFract="0.70953377"
                        y3="2.79970042"
                        yFract="0.21840497"
                        z3="7.01127284"
                        zFract="0.36901436"/>
                  <atom elementType="C"
                        id="a44"
                        x3="13.25053914"
                        xFract="0.70402906"
                        y3="4.900922"
                        yFract="0.38232152"
                        z3="7.00574745"
                        zFract="0.36872355"/>
                  <atom elementType="C"
                        id="a45"
                        x3="13.2556917"
                        xFract="0.6482421"
                        y3="6.34009576"
                        yFract="0.49459164"
                        z3="7.00319936"
                        zFract="0.36858944"/>
                  <atom elementType="C"
                        id="a46"
                        x3="14.51676245"
                        xFract="0.70554249"
                        y3="7.05528424"
                        yFract="0.55038358"
                        z3="7.00950812"
                        zFract="0.36892148"/>
                  <atom elementType="C"
                        id="a47"
                        x3="14.54820449"
                        xFract="0.65188309"
                        y3="8.48544699"
                        yFract="0.66195075"
                        z3="7.01551649"
                        zFract="0.36923771"/>
                  <atom elementType="C"
                        id="a48"
                        x3="15.79268724"
                        xFract="0.70824082"
                        y3="9.19607183"
                        yFract="0.71738668"
                        z3="7.01930433"
                        zFract="0.36943707"/>
                  <atom elementType="C"
                        id="a49"
                        x3="15.80632078"
                        xFract="0.65348237"
                        y3="10.62356647"
                        yFract="0.82874571"
                        z3="7.02118761"
                        zFract="0.36953619"/>
                  <atom elementType="C"
                        id="a50"
                        x3="17.04439659"
                        xFract="0.70930126"
                        y3="11.33690878"
                        yFract="0.88439363"
                        z3="7.02128052"
                        zFract="0.36954108"/>
                  <atom elementType="C"
                        id="a51"
                        x3="19.51410455"
                        xFract="0.8196791"
                        y3="12.78473462"
                        yFract="0.9973387"
                        z3="7.0193771"
                        zFract="0.3694409"/>
                  <atom elementType="C"
                        id="a52"
                        x3="13.34546764"
                        xFract="0.87506213"
                        y3="0.68044863"
                        yFract="0.05308188"
                        z3="7.01833818"
                        zFract="0.36938622"/>
                  <atom elementType="C"
                        id="a53"
                        x3="13.34836992"
                        xFract="0.81983545"
                        y3="2.10136053"
                        yFract="0.16392739"
                        z3="7.01418991"
                        zFract="0.36916789"/>
                  <atom elementType="C"
                        id="a54"
                        x3="14.58244351"
                        xFract="0.87521211"
                        y3="2.81910855"
                        yFract="0.219919"
                        z3="7.01019934"
                        zFract="0.36895786"/>
                  <atom elementType="C"
                        id="a55"
                        x3="14.54050186"
                        xFract="0.81714346"
                        y3="4.23521005"
                        yFract="0.33038925"
                        z3="7.00621903"
                        zFract="0.36874837"/>
                  <atom elementType="C"
                        id="a56"
                        x3="15.79284747"
                        xFract="0.8738484"
                        y3="4.9505521"
                        yFract="0.38619317"
                        z3="7.00346897"
                        zFract="0.36860363"/>
                  <atom elementType="C"
                        id="a57"
                        x3="15.77800417"
                        xFract="0.81753742"
                        y3="6.36852669"
                        yFract="0.49680954"
                        z3="7.0074204"
                        zFract="0.3688116"/>
                  <atom elementType="C"
                        id="a58"
                        x3="17.02654043"
                        xFract="0.87422206"
                        y3="7.07779119"
                        yFract="0.55213935"
                        z3="7.00796608"
                        zFract="0.36884032"/>
                  <atom elementType="C"
                        id="a59"
                        x3="17.03227055"
                        xFract="0.81918101"
                        y3="8.49884192"
                        yFract="0.66299569"
                        z3="7.0151914"
                        zFract="0.3692206"/>
                  <atom elementType="C"
                        id="a60"
                        x3="18.27202689"
                        xFract="0.87484358"
                        y3="9.21910269"
                        yFract="0.71918332"
                        z3="7.01531186"
                        zFract="0.36922694"/>
                  <atom elementType="C"
                        id="a61"
                        x3="18.27869798"
                        xFract="0.81990187"
                        y3="10.63923636"
                        yFract="0.82996812"
                        z3="7.02035047"
                        zFract="0.36949213"/>
                  <atom elementType="C"
                        id="a62"
                        x3="19.51005718"
                        xFract="0.87489658"
                        y3="11.36207526"
                        yFract="0.88635687"
                        z3="7.01997978"
                        zFract="0.36947262"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.42245048"
                        xFract="0.32032675"
                        y3="6.3756714"
                        yFract="0.4973669"
                        z3="6.97837434"
                        zFract="0.36728286"/>
                  <atom elementType="C"
                        id="a64"
                        x3="6.03388612"
                        xFract="0.21180547"
                        y3="5.02079247"
                        yFract="0.39167263"
                        z3="6.97953068"
                        zFract="0.36734372"/>
                  <atom elementType="C"
                        id="a65"
                        x3="9.63655145"
                        xFract="0.54031705"
                        y3="2.8385109"
                        yFract="0.22143258"
                        z3="7.00222789"
                        zFract="0.36853831"/>
                  <atom elementType="N"
                        id="a66"
                        x3="7.23159365"
                        xFract="0.38186027"
                        y3="2.73546902"
                        yFract="0.21339427"
                        z3="6.99238722"
                        zFract="0.36802038"/>
                  <atom elementType="N"
                        id="a67"
                        x3="12.0606921"
                        xFract="0.65220013"
                        y3="4.16882097"
                        yFract="0.32521023"
                        z3="7.00896225"
                        zFract="0.36889275"/>
                  <atom elementType="N"
                        id="a68"
                        x3="10.81204439"
                        xFract="0.47723581"
                        y3="6.49178223"
                        yFract="0.50642472"
                        z3="6.98016319"
                        zFract="0.36737701"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="10.13092814"
                        xFract="0.49884663"
                        y3="4.75800259"
                        yFract="0.37117236"
                        z3="6.99518269"
                        zFract="0.36816751"/>
                  <atom elementType="Co"
                        id="a70"
                        x3="7.86692389"
                        xFract="0.35888292"
                        y3="4.42497965"
                        yFract="0.3451932"
                        z3="6.97409991"
                        zFract="0.36705789"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a58" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a60" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a62" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a66" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a68" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a65" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a65" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a67" order="S"/>
                  <bond atomRefs2="a43 a53" order="S"/>
                  <bond atomRefs2="a44 a67" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a51 a62" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="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">-23.1073 -22.9860 -22.7303 -21.9430 -21.5880 -21.5259 -21.4310 -21.1050 -20.8084 -20.4051 -20.2450 -20.1562 -20.0763 -19.8885 -19.8363 -19.7069 -19.6224 -19.2641 -18.9951 -18.5999 -18.0760 -18.0028 -17.8877 -17.8636 -17.8331 -17.8039 -17.7151 -17.6782 -17.4690 -17.2598 -17.1955 -16.7826 -16.5095 -16.0327 -15.8746 -15.7650 -15.6684 -15.2845 -15.1976 -14.7271 -14.5305 -14.3906 -14.3589 -14.2582 -14.2507 -14.1937 -14.0946 -14.0122 -13.9521 -13.4269 -13.1805 -13.1075 -13.0973 -12.6794 -12.5292 -12.4536 -12.4040 -11.7886 -11.5743 -11.3399 -11.2574 -11.1580 -10.8778 -10.8521 -10.7990 -10.7507 -10.7149 -10.6888 -10.6392 -10.6210 -10.5596 -10.4698 -10.3878 -10.3551 -10.0185 -9.9038 -9.8858 -9.7740 -9.7160 -9.5850 -9.5558 -9.4799 -9.4353 -9.3534 -9.2265 -9.1726 -9.1313 -9.0766 -8.9766 -8.9191 -8.7539 -8.7156 -8.6164 -8.5704 -8.5032 -8.4865 -8.4308 -8.3060 -8.3027 -8.1142 -8.1033 -8.0736 -8.0409 -8.0085 -7.8865 -7.8294 -7.7394 -7.5297 -7.5102 -7.4577 -7.3786 -7.2666 -7.2422 -7.1944 -7.0832 -6.9613 -6.9475 -6.8310 -6.5266 -6.4922 -6.1897 -5.9897 -5.9471 -5.7939 -5.6144 -5.5019 -5.4965 -5.4364 -5.4218 -5.4080 -5.3827 -5.3334 -5.2599 -5.1747 -5.1254 -5.0678 -5.0621 -4.8097 -4.4238 -4.2933 -4.1936 -3.9707 -3.6290 -3.4257 -3.3571 -3.2642 -2.9871 -2.6224 -2.4204 -1.9915 -1.7388 -1.1543 -0.9235 -0.8702 -0.7749 -0.5401 -0.3436 -0.2900 -0.2835 -0.2424 -0.2253 -0.2080 -0.1543 -0.1138 0.6056 0.7378 0.7877 1.2665 1.4032 1.4197 1.4536 1.4885 1.5320 1.5504 1.6322 1.7153 1.7715 2.0297 2.1307 2.1768 2.2364 2.2496 2.2630 2.2833 2.3031 2.5724 2.5802 2.5827 2.5901 2.5956 2.6159 2.6685 2.7137 2.8921 3.0696 3.1089 3.1704 3.2030 3.2043 3.2233 3.2544 3.2621 3.2847 3.4773 3.5150 3.6068 3.6184 3.6278 3.6380 3.6484 3.6934 3.7669 3.8952 3.9276 3.9512 4.0249 4.0415 4.0488 4.0621 4.0638 4.0659 4.1021 4.1247 4.1380 4.1402 4.1443 4.1506 4.1724 -23.1034 -22.9870 -22.7388 -21.9076 -21.7438 -21.4542 -21.2279 -21.1184 -20.8583 -20.5723 -20.4626 -20.2553 -20.0620 -19.8538 -19.6239 -19.5396 -19.2915 -19.0827 -18.9233 -18.7790 -18.6102 -18.5077 -18.2029 -17.9761 -17.7900 -17.7347 -17.4638 -17.3401 -17.2503 -17.0305 -16.9625 -16.7502 -16.5603 -16.1459 -15.8609 -15.5900 -15.5127 -15.3329 -15.2219 -15.1512 -15.0583 -14.7788 -14.6826 -14.4299 -14.2442 -13.9785 -13.7490 -13.6795 -13.4327 -13.2672 -13.2032 -13.0286 -12.8609 -12.7470 -12.5361 -12.2435 -12.0486 -11.8591 -11.7788 -11.7422 -11.6446 -11.4680 -11.4000 -11.1384 -11.0302 -10.8834 -10.7345 -10.6424 -10.4376 -10.2811 -10.2592 -10.1291 -10.0370 -10.0214 -9.9372 -9.9321 -9.8727 -9.7651 -9.6796 -9.5940 -9.5774 -9.4570 -9.3612 -9.3389 -9.2326 -9.1722 -9.1495 -9.0665 -8.9753 -8.9609 -8.9325 -8.8370 -8.7803 -8.7236 -8.6726 -8.6289 -8.5713 -8.3411 -8.2785 -8.2343 -8.0576 -8.0540 -7.9457 -7.8797 -7.8405 -7.7654 -7.7396 -7.5660 -7.4517 -7.3845 -7.2851 -7.2418 -7.1504 -6.9536 -6.8986 -6.8979 -6.6880 -6.6104 -6.4822 -6.4721 -6.3882 -6.2191 -6.2080 -6.1220 -6.0829 -5.8828 -5.6642 -5.6189 -5.4931 -5.3869 -5.3086 -5.1262 -5.0910 -5.0424 -4.9052 -4.8115 -4.6661 -4.6439 -4.4506 -4.2902 -4.1636 -4.1098 -3.6617 -3.6212 -3.4548 -3.3578 -3.0459 -2.6120 -2.0129 -1.8666 -1.7173 -1.3345 -1.1601 -1.0547 -0.9363 -0.7487 -0.6893 -0.4825 -0.2735 -0.2566 -0.0438 0.1986 0.3800 0.5504 0.6995 0.7796 0.9030 0.9888 1.0488 1.2563 1.3081 1.3558 1.5395 1.7059 1.7779 1.8448 1.8567 1.9096 2.0138 2.0564 2.0846 2.1766 2.1895 2.2777 2.3795 2.3932 2.4334 2.4885 2.5899 2.6611 2.7861 2.9030 2.9703 2.9865 2.9982 3.0318 3.0750 3.1657 3.2230 3.2384 3.2401 3.2897 3.3117 3.3382 3.3581 3.4054 3.4675 3.5467 3.5910 3.6031 3.6172 3.6467 3.7053 3.8330 3.8750 3.9338 3.9797 4.0227 4.0333 4.0904 4.1339 4.1782 4.2083 4.2701 4.2837 4.3098 4.3692 4.4343 -23.1009 -22.9926 -22.7343 -21.9170 -21.7114 -21.4911 -21.2741 -21.0884 -20.8237 -20.5490 -20.4226 -20.1673 -20.0915 -20.0471 -19.7168 -19.4046 -19.3271 -19.0711 -18.9386 -18.7427 -18.5997 -18.3958 -18.1841 -17.9312 -17.8493 -17.7379 -17.5488 -17.3602 -17.2079 -17.1532 -16.9677 -16.8174 -16.4685 -16.1289 -15.8323 -15.6534 -15.4396 -15.3277 -15.2374 -15.1060 -14.9560 -14.7487 -14.6611 -14.4661 -14.2386 -13.9439 -13.8255 -13.7848 -13.5983 -13.2983 -13.1779 -13.0002 -12.8125 -12.7226 -12.5485 -12.2819 -12.0458 -11.9449 -11.7176 -11.6494 -11.4470 -11.3305 -11.3063 -11.2694 -11.0926 -10.8912 -10.8376 -10.6589 -10.4545 -10.3284 -10.2931 -10.2657 -10.0683 -9.9974 -9.8884 -9.8583 -9.7713 -9.7675 -9.7129 -9.6378 -9.6151 -9.4926 -9.3563 -9.2456 -9.2070 -9.1518 -9.1341 -9.0591 -9.0168 -8.9838 -8.9375 -8.8684 -8.8192 -8.7297 -8.6421 -8.5225 -8.5044 -8.3421 -8.2360 -8.1922 -8.1817 -8.0309 -7.9376 -7.8936 -7.8369 -7.7255 -7.6712 -7.6690 -7.5714 -7.4891 -7.3021 -7.1971 -7.0513 -7.0162 -6.9422 -6.8647 -6.7056 -6.6448 -6.5208 -6.4104 -6.3598 -6.2662 -6.1936 -6.1202 -6.0673 -5.7906 -5.5846 -5.5690 -5.4450 -5.3955 -5.2720 -5.2202 -5.1854 -5.0143 -4.9553 -4.8068 -4.6855 -4.6374 -4.4957 -4.2906 -4.1662 -4.0344 -3.6460 -3.6226 -3.4823 -3.3598 -3.1276 -2.4964 -2.0230 -1.9992 -1.5338 -1.3188 -1.0924 -1.0080 -0.9483 -0.8104 -0.6989 -0.4671 -0.2992 -0.2374 -0.1347 -0.0412 0.3371 0.5672 0.6966 0.8107 0.9885 1.0219 1.0629 1.2829 1.3343 1.3986 1.5609 1.7131 1.7773 1.8551 1.8772 1.8991 1.9814 2.0457 2.0844 2.1796 2.2804 2.3838 2.3904 2.3989 2.4362 2.4717 2.5453 2.6681 2.7495 2.8563 2.9439 2.9882 2.9951 3.0120 3.0629 3.1509 3.1840 3.2160 3.2790 3.2821 3.3026 3.3244 3.3505 3.3745 3.4264 3.5483 3.5735 3.5996 3.6149 3.6307 3.6483 3.8759 3.8832 3.9378 3.9557 4.0176 4.0475 4.0874 4.1084 4.1290 4.2030 4.2201 4.3197 4.3504 4.3640 4.4190 -23.1019 -22.9924 -22.7306 -21.9079 -21.7831 -21.4419 -21.2160 -21.0280 -20.8422 -20.6797 -20.4606 -20.2705 -20.1043 -19.9089 -19.5711 -19.4782 -19.2483 -19.0570 -18.8168 -18.7654 -18.6843 -18.5074 -18.3264 -18.0224 -17.8408 -17.6250 -17.6020 -17.4611 -17.0756 -16.9759 -16.9069 -16.6848 -16.5175 -16.1551 -15.9352 -15.6584 -15.5265 -15.3340 -15.2580 -15.0689 -14.9770 -14.9140 -14.6587 -14.4972 -14.2682 -13.8970 -13.7765 -13.5837 -13.4845 -13.2851 -13.1375 -12.9307 -12.8813 -12.7699 -12.5564 -12.2098 -12.0880 -11.9530 -11.8765 -11.7082 -11.6096 -11.5065 -11.3298 -11.2225 -11.0148 -10.8438 -10.7086 -10.6048 -10.4218 -10.2962 -10.2126 -10.0873 -10.0354 -10.0290 -9.9825 -9.8815 -9.7956 -9.7922 -9.7653 -9.6376 -9.5503 -9.4306 -9.3748 -9.3340 -9.2589 -9.2099 -9.1978 -9.1411 -8.9837 -8.9473 -8.9185 -8.8448 -8.7349 -8.7253 -8.6316 -8.5220 -8.5090 -8.4418 -8.2787 -8.1895 -8.1461 -8.1356 -8.0238 -7.9271 -7.7880 -7.7617 -7.6190 -7.5433 -7.4828 -7.3104 -7.2463 -7.2303 -7.0646 -7.0395 -6.9508 -6.8026 -6.7411 -6.6561 -6.4600 -6.4035 -6.3272 -6.2424 -6.2404 -6.1619 -6.1195 -5.9184 -5.7003 -5.6161 -5.5571 -5.4074 -5.3110 -5.2385 -5.1164 -4.9885 -4.8218 -4.7891 -4.6532 -4.6242 -4.3795 -4.2900 -4.2025 -3.8959 -3.7638 -3.6276 -3.4334 -3.3585 -3.1538 -2.6524 -2.0138 -1.9962 -1.4824 -1.2994 -1.0875 -1.0364 -0.9569 -0.8644 -0.6433 -0.4718 -0.2979 -0.2837 -0.1605 0.1650 0.3048 0.5934 0.6948 0.8208 0.9545 1.0040 1.0529 1.2703 1.3218 1.3709 1.5565 1.7248 1.7786 1.8422 1.8600 1.9023 1.9485 2.0698 2.0849 2.1839 2.2277 2.3755 2.3811 2.3880 2.4450 2.4835 2.6061 2.6661 2.7262 2.8477 2.9276 2.9884 2.9968 3.0151 3.0269 3.1485 3.1980 3.2491 3.2631 3.2983 3.3160 3.3264 3.3572 3.4056 3.4394 3.5136 3.5956 3.6050 3.6246 3.6620 3.7083 3.7907 3.8822 3.9417 3.9941 4.0300 4.0851 4.1441 4.1826 4.1939 4.2155 4.2449 4.2813 4.3323 4.3760 4.4045 -23.0994 -22.9931 -22.7367 -21.8868 -21.7970 -21.4427 -21.2094 -21.0020 -20.7677 -20.7423 -20.5216 -20.4299 -20.1235 -19.6166 -19.4994 -19.4543 -19.2464 -19.1347 -18.9828 -18.7143 -18.6249 -18.4215 -18.2897 -18.2403 -18.1195 -17.8044 -17.4023 -17.1553 -17.0382 -16.9731 -16.8564 -16.6250 -16.4243 -16.1589 -15.9895 -15.7882 -15.6061 -15.4818 -15.2879 -15.0808 -14.8404 -14.7232 -14.5914 -14.4710 -14.3965 -14.2348 -14.0772 -13.6759 -13.3514 -13.0498 -12.8794 -12.6216 -12.5035 -12.4635 -12.3960 -12.3337 -12.2929 -12.2369 -12.0982 -12.0413 -11.8722 -11.6483 -11.3079 -11.2023 -10.8867 -10.8062 -10.6951 -10.4234 -10.3754 -10.2223 -10.2170 -10.1328 -10.1235 -10.0238 -9.9820 -9.9591 -9.8452 -9.7384 -9.5911 -9.5571 -9.5093 -9.4339 -9.3703 -9.3023 -9.3013 -9.2186 -9.1724 -9.1646 -9.1150 -9.0294 -8.9351 -8.8442 -8.6928 -8.6576 -8.5630 -8.5302 -8.5268 -8.4222 -8.3079 -8.3028 -8.2264 -8.1374 -8.0203 -7.9843 -7.8933 -7.7313 -7.5669 -7.5617 -7.4528 -7.2001 -7.1724 -7.1414 -7.0822 -6.9085 -6.8908 -6.7208 -6.7008 -6.6614 -6.6013 -6.4888 -6.3015 -6.2976 -6.2044 -6.1974 -6.0116 -5.9651 -5.9493 -5.8162 -5.6346 -5.5597 -5.2147 -5.0714 -4.9938 -4.8134 -4.8029 -4.7416 -4.6677 -4.5181 -4.4260 -4.2877 -4.1801 -4.0743 -3.8231 -3.6223 -3.4950 -3.3589 -3.1376 -2.5771 -2.0172 -1.7954 -1.5534 -1.4108 -1.1813 -1.0829 -1.0392 -0.8923 -0.6360 -0.4413 -0.2833 -0.1749 -0.0376 -0.0082 0.4629 0.5403 0.8037 0.8369 0.8691 1.0044 1.0764 1.2373 1.5021 1.6386 1.6594 1.7085 1.7461 1.7782 1.8185 1.8294 1.9384 1.9713 1.9793 1.9950 2.0098 2.3568 2.5157 2.5692 2.5782 2.6030 2.6348 2.6621 2.6882 2.7218 2.7626 2.8434 2.8866 2.8936 2.9021 3.0105 3.0357 3.1726 3.2533 3.4039 3.4342 3.4498 3.4767 3.4974 3.5353 3.5522 3.5639 3.7418 3.7660 3.7830 3.7937 3.7992 3.8049 3.8126 3.8638 3.9264 3.9327 4.0386 4.1609 4.1667 4.2661 4.3234 4.3737 4.4071 4.4105 4.4232</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1140">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">-23.1148 -23.0128 -22.7421 -21.9477 -21.5912 -21.5295 -21.4351 -21.1098 -20.8154 -20.4110 -20.2511 -20.1614 -20.0793 -19.8920 -19.8404 -19.7140 -19.6284 -19.2726 -19.0017 -18.6066 -18.0873 -18.0093 -17.8924 -17.8668 -17.8378 -17.8076 -17.7185 -17.6848 -17.4765 -17.2639 -17.1999 -16.7883 -16.5286 -16.0360 -15.8814 -15.7679 -15.6760 -15.2928 -15.2061 -14.7354 -14.5329 -14.3951 -14.3652 -14.2650 -14.2553 -14.1977 -14.0989 -14.0161 -13.9622 -13.4346 -13.1868 -13.1119 -13.1012 -12.6843 -12.5364 -12.4578 -12.4106 -11.7908 -11.5806 -11.3415 -11.2625 -11.1637 -10.8812 -10.8544 -10.8015 -10.7514 -10.7157 -10.6909 -10.6413 -10.6228 -10.5627 -10.4729 -10.3882 -10.3623 -10.0238 -9.9026 -9.8901 -9.7817 -9.7078 -9.5903 -9.5618 -9.4826 -9.4436 -9.3571 -9.2268 -9.1858 -9.1293 -9.0727 -8.9751 -8.9061 -8.7539 -8.7157 -8.6201 -8.5695 -8.4984 -8.4726 -8.4100 -8.3176 -8.2716 -8.1145 -8.1016 -8.0643 -8.0132 -7.9960 -7.8928 -7.7658 -7.7474 -7.5254 -7.5167 -7.4453 -7.3857 -7.2605 -7.2335 -7.1663 -7.0512 -6.9678 -6.9436 -6.7381 -6.5316 -6.4569 -6.1736 -5.9701 -5.9354 -5.6498 -5.5170 -5.4485 -5.4409 -5.4265 -5.4169 -5.3927 -5.3369 -5.3325 -5.2418 -5.1763 -5.0846 -5.0157 -4.8690 -4.0023 -3.8075 -3.4272 -3.1485 -3.0321 -3.0145 -2.9633 -2.8616 -2.7888 -2.4022 -2.3217 -2.1710 -1.6302 -1.2223 -1.0616 -0.8997 -0.8687 -0.7418 -0.5305 -0.3565 -0.2892 -0.2496 -0.2290 -0.2065 -0.1557 -0.1189 0.1433 0.6148 0.7742 0.8204 1.2766 1.4058 1.4249 1.4511 1.4864 1.5506 1.5766 1.6385 1.7373 1.8031 2.0193 2.1179 2.1795 2.2274 2.2376 2.2576 2.2801 2.3000 2.5509 2.5578 2.5642 2.5833 2.5953 2.6267 2.6729 2.7196 2.8868 3.1114 3.1631 3.2035 3.2066 3.2222 3.2252 3.2555 3.2665 3.2878 3.4661 3.5187 3.5926 3.6011 3.6171 3.6302 3.6467 3.6924 3.8192 3.9159 3.9443 3.9795 4.0347 4.0371 4.0429 4.0546 4.0587 4.0629 4.0907 4.1182 4.1287 4.1347 4.1357 4.1418 4.1662 -23.1106 -23.0142 -22.7504 -21.9118 -21.7480 -21.4581 -21.2323 -21.1220 -20.8640 -20.5782 -20.4687 -20.2602 -20.0669 -19.8582 -19.6296 -19.5457 -19.2983 -19.0882 -18.9309 -18.7846 -18.6157 -18.5138 -18.2096 -17.9813 -17.7948 -17.7412 -17.4704 -17.3459 -17.2567 -17.0347 -16.9662 -16.7567 -16.5740 -16.1525 -15.8710 -15.5973 -15.5174 -15.3372 -15.2263 -15.1568 -15.0639 -14.7869 -14.6867 -14.4365 -14.2533 -13.9838 -13.7547 -13.6847 -13.4389 -13.2725 -13.2086 -13.0368 -12.8637 -12.7503 -12.5436 -12.2476 -12.0547 -11.8627 -11.7816 -11.7465 -11.6489 -11.4709 -11.4036 -11.1404 -11.0338 -10.8844 -10.7380 -10.6452 -10.4385 -10.2877 -10.2602 -10.1327 -10.0449 -10.0238 -9.9418 -9.9335 -9.8760 -9.7640 -9.6798 -9.6047 -9.5778 -9.4594 -9.3637 -9.3384 -9.2340 -9.1832 -9.1505 -9.0582 -8.9725 -8.9695 -8.9206 -8.8333 -8.7786 -8.7183 -8.6702 -8.6385 -8.5548 -8.3164 -8.2872 -8.2179 -8.0428 -8.0281 -7.9310 -7.8869 -7.8155 -7.7699 -7.6999 -7.5579 -7.4476 -7.3704 -7.2493 -7.2389 -7.1581 -6.9512 -6.8994 -6.8298 -6.6788 -6.5871 -6.4744 -6.4451 -6.3869 -6.1938 -6.1830 -6.1061 -6.0689 -5.8776 -5.5599 -5.5544 -5.4001 -5.3437 -5.2172 -5.1067 -5.0020 -4.9866 -4.7680 -4.6748 -4.5534 -4.1664 -3.8258 -3.8063 -3.2521 -3.1368 -3.0144 -2.9594 -2.9191 -2.5761 -2.3212 -2.2334 -1.8192 -1.6615 -1.2869 -1.2431 -1.1561 -1.0454 -0.9267 -0.7355 -0.6629 -0.4700 -0.2538 -0.0297 0.1634 0.2224 0.3896 0.5655 0.7075 0.7920 0.9043 0.9933 1.0512 1.2606 1.3242 1.3773 1.5439 1.7095 1.7657 1.8498 1.8642 1.9201 2.0182 2.0508 2.0737 2.1699 2.2042 2.2811 2.3693 2.3865 2.4395 2.5035 2.5979 2.6543 2.7853 2.9009 2.9654 2.9770 2.9900 3.0464 3.0806 3.1618 3.2187 3.2318 3.2722 3.2904 3.3241 3.3394 3.3572 3.4040 3.4625 3.5677 3.5826 3.5921 3.6254 3.6415 3.7404 3.8570 3.8907 3.9280 3.9767 4.0151 4.0529 4.0887 4.1312 4.1797 4.2039 4.2658 4.2905 4.3259 4.3744 4.4331 -23.1076 -23.0199 -22.7463 -21.9211 -21.7155 -21.4954 -21.2778 -21.0929 -20.8292 -20.5533 -20.4296 -20.1720 -20.0971 -20.0517 -19.7238 -19.4093 -19.3332 -19.0781 -18.9454 -18.7483 -18.6044 -18.4023 -18.1894 -17.9374 -17.8549 -17.7454 -17.5538 -17.3646 -17.2138 -17.1623 -16.9727 -16.8220 -16.4814 -16.1345 -15.8427 -15.6567 -15.4420 -15.3329 -15.2447 -15.1114 -14.9647 -14.7543 -14.6685 -14.4736 -14.2468 -13.9473 -13.8293 -13.7944 -13.6024 -13.3046 -13.1823 -13.0060 -12.8169 -12.7261 -12.5537 -12.2882 -12.0519 -11.9485 -11.7215 -11.6527 -11.4502 -11.3295 -11.3107 -11.2731 -11.0980 -10.8934 -10.8420 -10.6617 -10.4594 -10.3312 -10.3003 -10.2666 -10.0712 -9.9953 -9.8892 -9.8610 -9.7894 -9.7712 -9.7162 -9.6379 -9.6164 -9.4819 -9.3558 -9.2464 -9.2140 -9.1546 -9.1287 -9.0597 -9.0237 -8.9849 -8.9378 -8.8704 -8.8184 -8.7210 -8.6407 -8.5319 -8.4910 -8.2894 -8.2162 -8.1946 -8.1587 -8.0361 -7.9327 -7.9023 -7.8176 -7.7305 -7.6684 -7.6614 -7.5625 -7.4473 -7.3040 -7.1086 -7.0543 -7.0138 -6.9413 -6.8478 -6.6831 -6.5808 -6.5160 -6.3820 -6.3412 -6.2548 -6.1897 -6.1114 -6.0338 -5.7904 -5.5142 -5.4805 -5.4126 -5.2918 -5.2696 -5.1898 -5.0391 -4.9735 -4.8898 -4.6397 -4.5051 -4.1853 -3.8035 -3.7417 -3.3304 -3.1128 -3.0162 -2.9629 -2.9479 -2.5836 -2.3213 -2.1926 -1.9537 -1.4535 -1.2663 -1.2291 -1.0983 -0.9913 -0.9280 -0.8011 -0.6974 -0.4466 -0.2363 -0.1162 -0.0111 0.1346 0.3459 0.5669 0.7027 0.8057 0.9985 1.0132 1.0870 1.2914 1.3447 1.4035 1.5710 1.7129 1.7659 1.8639 1.8771 1.9103 1.9907 2.0433 2.0726 2.1910 2.3014 2.3737 2.3797 2.4006 2.4530 2.4886 2.5628 2.6596 2.7506 2.8502 2.9413 2.9793 2.9866 3.0307 3.0659 3.1537 3.1800 3.2149 3.2753 3.2833 3.3017 3.3457 3.3522 3.3721 3.4219 3.5626 3.5802 3.5956 3.6297 3.6396 3.6451 3.8907 3.8982 3.9385 3.9668 4.0229 4.0404 4.0911 4.1233 4.1272 4.1939 4.2164 4.3168 4.3557 4.3693 4.4117 -23.1084 -23.0201 -22.7424 -21.9121 -21.7871 -21.4464 -21.2193 -21.0324 -20.8474 -20.6851 -20.4667 -20.2767 -20.1096 -19.9131 -19.5772 -19.4830 -19.2551 -19.0641 -18.8221 -18.7717 -18.6891 -18.5130 -18.3347 -18.0280 -17.8475 -17.6296 -17.6071 -17.4681 -17.0801 -16.9805 -16.9120 -16.6904 -16.5296 -16.1630 -15.9491 -15.6624 -15.5314 -15.3418 -15.2611 -15.0723 -14.9815 -14.9173 -14.6700 -14.5056 -14.2737 -13.9020 -13.7810 -13.5930 -13.4891 -13.2904 -13.1451 -12.9350 -12.8852 -12.7723 -12.5643 -12.2154 -12.0937 -11.9571 -11.8802 -11.7113 -11.6122 -11.5106 -11.3324 -11.2260 -11.0192 -10.8467 -10.7107 -10.6095 -10.4217 -10.3014 -10.2152 -10.0890 -10.0476 -10.0304 -9.9785 -9.8830 -9.7982 -9.7951 -9.7706 -9.6354 -9.5519 -9.4294 -9.3752 -9.3439 -9.2585 -9.2087 -9.2016 -9.1413 -8.9889 -8.9442 -8.9188 -8.8443 -8.7401 -8.7193 -8.6215 -8.5315 -8.4997 -8.4062 -8.2697 -8.1711 -8.1563 -8.1152 -8.0230 -7.9370 -7.7615 -7.7581 -7.6172 -7.5051 -7.4446 -7.2858 -7.2359 -7.1948 -7.0709 -7.0312 -6.9385 -6.8061 -6.6895 -6.6249 -6.4360 -6.3881 -6.3260 -6.2398 -6.2179 -6.1388 -6.1153 -5.8809 -5.6538 -5.5378 -5.5001 -5.3680 -5.3032 -5.2338 -4.9427 -4.7855 -4.7008 -4.6254 -4.4982 -4.1511 -3.8082 -3.7855 -3.2539 -3.1674 -3.0165 -2.9949 -2.9605 -2.6645 -2.3226 -2.2620 -1.8407 -1.4716 -1.2430 -1.2314 -1.0852 -1.0259 -0.9346 -0.8592 -0.6161 -0.4640 -0.2924 -0.1495 0.1508 0.1733 0.3063 0.6070 0.7022 0.8174 0.9616 1.0111 1.0618 1.2711 1.3422 1.3841 1.5704 1.7320 1.7661 1.8402 1.8631 1.9184 1.9574 2.0649 2.0746 2.1982 2.2319 2.3696 2.3802 2.3965 2.4558 2.4981 2.6127 2.6602 2.7352 2.8414 2.9261 2.9787 2.9890 3.0193 3.0428 3.1411 3.1891 3.2586 3.2847 3.2942 3.3184 3.3233 3.3506 3.3962 3.4303 3.5455 3.5847 3.5952 3.6265 3.6547 3.7223 3.8217 3.8955 3.9375 4.0239 4.0266 4.0813 4.1390 4.1832 4.2069 4.2111 4.2363 4.2811 4.3415 4.3775 4.4077 -23.1057 -23.0209 -22.7486 -21.8903 -21.8019 -21.4472 -21.2133 -21.0061 -20.7721 -20.7464 -20.5286 -20.4363 -20.1292 -19.6225 -19.5041 -19.4586 -19.2540 -19.1414 -18.9898 -18.7201 -18.6288 -18.4265 -18.2956 -18.2460 -18.1260 -17.8125 -17.4090 -17.1608 -17.0428 -16.9769 -16.8644 -16.6328 -16.4310 -16.1653 -16.0028 -15.7919 -15.6133 -15.4881 -15.2906 -15.0873 -14.8471 -14.7280 -14.5957 -14.4788 -14.4018 -14.2427 -14.0828 -13.6850 -13.3596 -13.0562 -12.8818 -12.6258 -12.5075 -12.4704 -12.3989 -12.3370 -12.2967 -12.2419 -12.1013 -12.0437 -11.8793 -11.6510 -11.3115 -11.2088 -10.8882 -10.8077 -10.6993 -10.4268 -10.3789 -10.2232 -10.2198 -10.1424 -10.1272 -10.0253 -9.9817 -9.9685 -9.8463 -9.7415 -9.5854 -9.5636 -9.5117 -9.4359 -9.3694 -9.3055 -9.3037 -9.2122 -9.1701 -9.1674 -9.1083 -9.0282 -8.9405 -8.8390 -8.6940 -8.6532 -8.5695 -8.5320 -8.5266 -8.4013 -8.3136 -8.2910 -8.2207 -8.1183 -8.0278 -7.9568 -7.8741 -7.7238 -7.5581 -7.5040 -7.4019 -7.2013 -7.1460 -7.1387 -7.0831 -6.9081 -6.8862 -6.6981 -6.6822 -6.6228 -6.5791 -6.4698 -6.3016 -6.2871 -6.2006 -6.1683 -6.0056 -5.9616 -5.9209 -5.7288 -5.5692 -5.5116 -5.1002 -4.9523 -4.8546 -4.7777 -4.6402 -4.5143 -4.4884 -4.1617 -4.0651 -3.8053 -3.2874 -3.1613 -3.0153 -2.9865 -2.9594 -2.6130 -2.3216 -2.1852 -1.6713 -1.5440 -1.3792 -1.2460 -1.1631 -1.0840 -1.0317 -0.8786 -0.6234 -0.4043 -0.1604 -0.0454 -0.0041 0.1529 0.4732 0.5671 0.8189 0.8383 0.8735 1.0265 1.1093 1.2441 1.5007 1.6340 1.6511 1.7000 1.7461 1.7886 1.8212 1.8350 1.9321 1.9526 1.9601 1.9896 2.0187 2.3850 2.5171 2.5636 2.5975 2.6101 2.6368 2.6763 2.7057 2.7345 2.7750 2.8650 2.8749 2.8851 2.8958 3.0019 3.0250 3.1775 3.2798 3.3997 3.4253 3.4438 3.4731 3.5149 3.5282 3.5448 3.5704 3.7604 3.7709 3.7744 3.7762 3.7823 3.7973 3.8107 3.8724 3.9261 3.9530 4.0358 4.1787 4.2337 4.2957 4.3178 4.3672 4.3988 4.4049 4.4172</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 0.99996 0.85275 0.15578 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99993 0.99624 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99995 0.99976 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99993 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">0.007055 0.004211 -0.004432 0.009398 -0.002020 -0.001057 0.008881 0.004325 0.001004 -0.007945 0.000889 0.001652 -0.002718 -0.000498 -0.002296 0.008038 0.003379 -0.000145 0.006110 -0.004622 -0.001851 0.008642 -0.002269 0.001331 -0.008571 0.010981 0.000314 -0.010686 -0.001841 -0.001490 0.002002 -0.003693 0.000584 0.003262 -0.007075 -0.003330 0.003256 0.001891 -0.002682 0.000933 0.003367 -0.000478 -0.002609 -0.001749 0.000798 -0.000830 0.002521 0.006578 0.006827 -0.001112 0.004640 -0.002057 0.004933 0.004120 -0.000017 0.007812 0.003661 0.007497 0.006858 0.000427 0.003081 0.005343 -0.001652 0.001011 -0.000568 -0.001538 0.005866 -0.005893 -0.004034 -0.007216 -0.007219 -0.003558 0.001195 -0.011779 0.000302 0.006555 0.005608 0.003302 -0.014003 0.006634 0.004360 -0.000840 -0.006471 0.001283 0.003390 0.005467 -0.001608 -0.001377 -0.001263 -0.002513 -0.007263 -0.000169 -0.002435 0.005168 -0.004523 0.000329 0.002195 0.009004 0.002449 -0.004467 -0.008904 0.003000 0.012312 0.000568 0.002553 -0.007114 0.020647 -0.000836 -0.002122 -0.002329 -0.004108 -0.003138 -0.004838 -0.000117 0.003339 0.005194 0.002420 -0.002213 0.000104 0.001378 -0.007047 -0.006813 0.000445 0.000716 0.000573 0.003969 0.008260 0.005614 -0.000244 -0.006307 -0.006377 -0.000810 -0.001367 -0.003225 -0.000637 -0.002773 -0.002234 -0.003027 -0.007846 -0.000250 -0.002231 0.008053 0.004068 -0.005073 0.004376 0.001792 -0.002984 -0.006018 -0.004641 -0.001084 -0.002804 0.001474 -0.002387 -0.010582 0.010172 -0.003260 0.001478 0.005970 -0.001706 -0.003248 0.008537 -0.002403 0.000021 -0.002952 -0.002784 0.007478 -0.012947 -0.000740 -0.003008 -0.010017 -0.001861 -0.001737 0.008682 -0.000297 0.014038 0.006569 -0.001459 -0.004283 0.001634 0.000070 -0.008667 -0.006760 -0.000689 -0.005611 -0.004753 0.001538 0.013053 -0.007951 0.002736 -0.005840 -0.009466 0.004704 -0.017091 0.001595 0.002256 -0.000166 0.012624 0.003381 0.008898 -0.000205 -0.003830 0.003111 -0.020387 0.010488 -0.004496 0.017426 -0.001209 -0.001417 -0.018653 0.002805</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 -0.001 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.001 -0.001 -0.000 -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 -0.001 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.002 -0.005 -0.006 -0.002 -0.004 -0.003 0.041 0.010</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="70">0.002 -0.009 0.001 -0.000 -0.001 -0.003 0.003 -0.003 -0.000 -0.003 0.001 -0.003 0.001 -0.004 0.001 -0.008 -0.001 0.002 -0.005 -0.000 -0.002 0.001 -0.005 0.002 -0.002 -0.004 -0.003 -0.001 -0.002 0.001 -0.000 -0.007 -0.005 0.001 0.004 0.001 -0.001 -0.001 -0.002 0.006 -0.007 0.013 -0.021 0.005 0.001 -0.003 0.001 -0.001 -0.001 -0.003 0.003 -0.010 0.002 -0.002 -0.001 -0.002 -0.000 -0.001 0.002 -0.002 0.002 -0.002 -0.008 -0.028 -0.048 -0.031 -0.016 -0.017 0.009 -0.014</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 1.838 0.411</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="70">0.002 -0.009 0.001 -0.000 -0.001 -0.003 0.003 -0.003 -0.000 -0.004 0.001 -0.003 0.001 -0.005 0.002 -0.008 -0.001 0.003 -0.005 -0.000 -0.002 0.001 -0.005 0.002 -0.002 -0.004 -0.003 -0.000 -0.002 0.001 -0.000 -0.007 -0.005 -0.000 0.004 0.001 -0.001 -0.001 -0.002 0.006 -0.007 0.014 -0.023 0.005 0.001 -0.003 0.001 -0.002 -0.001 -0.003 0.003 -0.011 0.002 -0.002 -0.002 -0.002 -0.000 -0.001 0.002 -0.002 0.002 -0.003 -0.011 -0.033 -0.053 -0.033 -0.020 -0.020 1.888 0.408</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.023</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.229</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">2.250</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">2.043</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-635.80626627</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-635.80431847</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-635.80529237</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.8246</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.801932335</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801932334569594</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="21.9861"
                        xFract="0.98569893"
                        y3="12.80999"
                        yFract="0.99930888"
                        z3="7.0188"
                        zFract="0.36941053"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.02184"
                        xFract="0.04152162"
                        y3="0.70536"
                        yFract="0.05502522"
                        z3="7.01418"
                        zFract="0.36916737"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.83205"
                        xFract="0.98663984"
                        y3="2.12674"
                        yFract="0.16590725"
                        z3="7.00877"
                        zFract="0.36888263"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.27297"
                        xFract="0.04287278"
                        y3="2.83774"
                        yFract="0.22137244"
                        z3="7.00106"
                        zFract="0.36847684"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.05969"
                        xFract="0.98651716"
                        y3="4.25622"
                        yFract="0.33202824"
                        z3="6.99844"
                        zFract="0.36833895"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.51431"
                        xFract="0.04379073"
                        y3="4.96427"
                        yFract="0.38726331"
                        z3="6.99273"
                        zFract="0.36803842"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.28021"
                        xFract="0.98603789"
                        y3="6.38251"
                        yFract="0.49790038"
                        z3="6.99856"
                        zFract="0.36834526"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.71181"
                        xFract="0.04110331"
                        y3="7.1073"
                        yFract="0.55444134"
                        z3="6.99651"
                        zFract="0.36823737"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.50917"
                        xFract="0.98538187"
                        y3="8.52795"
                        yFract="0.66526641"
                        z3="7.0067"
                        zFract="0.36877368"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.94364"
                        xFract="0.04098716"
                        y3="9.24387"
                        yFract="0.72111542"
                        z3="7.00759"
                        zFract="0.36882053"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.74736"
                        xFract="0.9856404"
                        y3="10.66593"
                        yFract="0.83205049"
                        z3="7.01604"
                        zFract="0.36926526"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.17701"
                        xFract="0.04054365"
                        y3="11.3915"
                        yFract="0.8886523"
                        z3="7.01774"
                        zFract="0.36935474"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.26067"
                        xFract="0.15251272"
                        y3="0.00552"
                        yFract="0.00043062"
                        z3="7.01461"
                        zFract="0.36919"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.50492"
                        xFract="0.20907608"
                        y3="0.71047"
                        yFract="0.05542385"
                        z3="7.00917"
                        zFract="0.36890368"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.53213"
                        xFract="0.15519796"
                        y3="2.13891"
                        yFract="0.16685663"
                        z3="6.99964"
                        zFract="0.36840211"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.78171"
                        xFract="0.21200322"
                        y3="2.84689"
                        yFract="0.22208623"
                        z3="6.99125"
                        zFract="0.36796053"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.79983"
                        xFract="0.15731207"
                        y3="4.28043"
                        yFract="0.33391686"
                        z3="6.98519"
                        zFract="0.36764158"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.95331"
                        xFract="0.15175408"
                        y3="6.42081"
                        yFract="0.50088817"
                        z3="6.98582"
                        zFract="0.36767474"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.21262"
                        xFract="0.20938713"
                        y3="7.12442"
                        yFract="0.55577687"
                        z3="6.98607"
                        zFract="0.36768789"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.18564"
                        xFract="0.15202977"
                        y3="8.5482"
                        yFract="0.66684612"
                        z3="6.9982"
                        zFract="0.36832632"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.39975"
                        xFract="0.20541367"
                        y3="9.28246"
                        yFract="0.72412583"
                        z3="7.00386"
                        zFract="0.36862421"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.41151"
                        xFract="0.15096295"
                        y3="10.69882"
                        yFract="0.83461625"
                        z3="7.01422"
                        zFract="0.36916947"/>
                  <atom elementType="C"
                        id="a23"
                        x3="9.64936"
                        xFract="0.20715517"
                        y3="11.4022"
                        yFract="0.88948701"
                        z3="7.01614"
                        zFract="0.36927053"/>
                  <atom elementType="C"
                        id="a24"
                        x3="12.1322"
                        xFract="0.32018618"
                        y3="12.80475"
                        yFract="0.9989001"
                        z3="7.01259"
                        zFract="0.36908368"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.97443"
                        xFract="0.37723067"
                        y3="0.67669"
                        yFract="0.05278867"
                        z3="7.0083"
                        zFract="0.36885789"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.01863"
                        xFract="0.32455576"
                        y3="2.10371"
                        yFract="0.16411067"
                        z3="6.99669"
                        zFract="0.36824684"/>
                  <atom elementType="C"
                        id="a27"
                        x3="9.60732"
                        xFract="0.36941796"
                        y3="7.16934"
                        yFract="0.55928108"
                        z3="6.98321"
                        zFract="0.36753737"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.62196"
                        xFract="0.31527102"
                        y3="8.5829"
                        yFract="0.66955307"
                        z3="6.99733"
                        zFract="0.36828053"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.86418"
                        xFract="0.37257251"
                        y3="9.26541"
                        yFract="0.72279576"
                        z3="7.00608"
                        zFract="0.36874105"/>
                  <atom elementType="C"
                        id="a30"
                        x3="10.87876"
                        xFract="0.31819061"
                        y3="10.68489"
                        yFract="0.83352957"
                        z3="7.01459"
                        zFract="0.36918895"/>
                  <atom elementType="C"
                        id="a31"
                        x3="12.11956"
                        xFract="0.37499831"
                        y3="11.3776"
                        yFract="0.88756796"
                        z3="7.01699"
                        zFract="0.36931526"/>
                  <atom elementType="C"
                        id="a32"
                        x3="14.59079"
                        xFract="0.4880551"
                        y3="12.75938"
                        yFract="0.99536078"
                        z3="7.01353"
                        zFract="0.36913316"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.42723"
                        xFract="0.54452315"
                        y3="0.63607"
                        yFract="0.0496199"
                        z3="7.01139"
                        zFract="0.36902053"/>
                  <atom elementType="C"
                        id="a34"
                        x3="8.43363"
                        xFract="0.48969862"
                        y3="2.05273"
                        yFract="0.16013372"
                        z3="7.00243"
                        zFract="0.36854895"/>
                  <atom elementType="C"
                        id="a35"
                        x3="12.0277"
                        xFract="0.53572973"
                        y3="7.09771"
                        yFract="0.55369322"
                        z3="6.99585"
                        zFract="0.36820263"/>
                  <atom elementType="C"
                        id="a36"
                        x3="12.08181"
                        xFract="0.4836315"
                        y3="8.52711"
                        yFract="0.66520089"
                        z3="7.0056"
                        zFract="0.36871579"/>
                  <atom elementType="C"
                        id="a37"
                        x3="13.32429"
                        xFract="0.54072666"
                        y3="9.21536"
                        yFract="0.71889135"
                        z3="7.01506"
                        zFract="0.36921368"/>
                  <atom elementType="C"
                        id="a38"
                        x3="13.3379"
                        xFract="0.48599605"
                        y3="10.6421"
                        yFract="0.83019151"
                        z3="7.01824"
                        zFract="0.36938105"/>
                  <atom elementType="C"
                        id="a39"
                        x3="14.57804"
                        xFract="0.54259339"
                        y3="11.33906"
                        yFract="0.88456145"
                        z3="7.01914"
                        zFract="0.36942842"/>
                  <atom elementType="C"
                        id="a40"
                        x3="17.05691"
                        xFract="0.65469701"
                        y3="12.75851"
                        yFract="0.99529291"
                        z3="7.01718"
                        zFract="0.36932526"/>
                  <atom elementType="C"
                        id="a41"
                        x3="10.87935"
                        xFract="0.70883144"
                        y3="0.67078"
                        yFract="0.05232763"
                        z3="7.01584"
                        zFract="0.36925474"/>
                  <atom elementType="C"
                        id="a42"
                        x3="10.85703"
                        xFract="0.65165589"
                        y3="2.09797"
                        yFract="0.16366289"
                        z3="7.00932"
                        zFract="0.36891158"/>
                  <atom elementType="C"
                        id="a43"
                        x3="12.11888"
                        xFract="0.70953388"
                        y3="2.7997"
                        yFract="0.21840494"
                        z3="7.01127"
                        zFract="0.36901421"/>
                  <atom elementType="C"
                        id="a44"
                        x3="13.25054"
                        xFract="0.7040292"
                        y3="4.90092"
                        yFract="0.38232136"
                        z3="7.00575"
                        zFract="0.36872368"/>
                  <atom elementType="C"
                        id="a45"
                        x3="13.25569"
                        xFract="0.64824182"
                        y3="6.3401"
                        yFract="0.49459197"
                        z3="7.0032"
                        zFract="0.36858947"/>
                  <atom elementType="C"
                        id="a46"
                        x3="14.51676"
                        xFract="0.70554249"
                        y3="7.05528"
                        yFract="0.55038325"
                        z3="7.00951"
                        zFract="0.36892158"/>
                  <atom elementType="C"
                        id="a47"
                        x3="14.5482"
                        xFract="0.65188267"
                        y3="8.48545"
                        yFract="0.66195098"
                        z3="7.01552"
                        zFract="0.36923789"/>
                  <atom elementType="C"
                        id="a48"
                        x3="15.79269"
                        xFract="0.70824108"
                        y3="9.19607"
                        yFract="0.71738654"
                        z3="7.0193"
                        zFract="0.36943684"/>
                  <atom elementType="C"
                        id="a49"
                        x3="15.80632"
                        xFract="0.65348218"
                        y3="10.62357"
                        yFract="0.82874599"
                        z3="7.02119"
                        zFract="0.36953632"/>
                  <atom elementType="C"
                        id="a50"
                        x3="17.0444"
                        xFract="0.70930144"
                        y3="11.33691"
                        yFract="0.88439373"
                        z3="7.02128"
                        zFract="0.36954105"/>
                  <atom elementType="C"
                        id="a51"
                        x3="19.5141"
                        xFract="0.81967897"
                        y3="12.78473"
                        yFract="0.99733834"
                        z3="7.01938"
                        zFract="0.36944105"/>
                  <atom elementType="C"
                        id="a52"
                        x3="13.34547"
                        xFract="0.87506224"
                        y3="0.68045"
                        yFract="0.05308199"
                        z3="7.01834"
                        zFract="0.36938632"/>
                  <atom elementType="C"
                        id="a53"
                        x3="13.34837"
                        xFract="0.81983548"
                        y3="2.10136"
                        yFract="0.16392735"
                        z3="7.01419"
                        zFract="0.36916789"/>
                  <atom elementType="C"
                        id="a54"
                        x3="14.58244"
                        xFract="0.87521182"
                        y3="2.81911"
                        yFract="0.21991911"
                        z3="7.0102"
                        zFract="0.36895789"/>
                  <atom elementType="C"
                        id="a55"
                        x3="14.5405"
                        xFract="0.81714334"
                        y3="4.23521"
                        yFract="0.33038925"
                        z3="7.00622"
                        zFract="0.36874842"/>
                  <atom elementType="C"
                        id="a56"
                        x3="15.79285"
                        xFract="0.87384865"
                        y3="4.95055"
                        yFract="0.38619301"
                        z3="7.00347"
                        zFract="0.36860368"/>
                  <atom elementType="C"
                        id="a57"
                        x3="15.7780"
                        xFract="0.81753701"
                        y3="6.36853"
                        yFract="0.4968098"
                        z3="7.00742"
                        zFract="0.36881158"/>
                  <atom elementType="C"
                        id="a58"
                        x3="17.02654"
                        xFract="0.87422208"
                        y3="7.07779"
                        yFract="0.55213926"
                        z3="7.00797"
                        zFract="0.36884053"/>
                  <atom elementType="C"
                        id="a59"
                        x3="17.03227"
                        xFract="0.81918105"
                        y3="8.49884"
                        yFract="0.66299554"
                        z3="7.01519"
                        zFract="0.36922053"/>
                  <atom elementType="C"
                        id="a60"
                        x3="18.27203"
                        xFract="0.87484389"
                        y3="9.2191"
                        yFract="0.71918311"
                        z3="7.01531"
                        zFract="0.36922684"/>
                  <atom elementType="C"
                        id="a61"
                        x3="18.2787"
                        xFract="0.81990186"
                        y3="10.63924"
                        yFract="0.8299684"
                        z3="7.02035"
                        zFract="0.36949211"/>
                  <atom elementType="C"
                        id="a62"
                        x3="19.51006"
                        xFract="0.87489659"
                        y3="11.36208"
                        yFract="0.88635724"
                        z3="7.01998"
                        zFract="0.36947263"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.42245"
                        xFract="0.32032677"
                        y3="6.37567"
                        yFract="0.49736679"
                        z3="6.97837"
                        zFract="0.36728263"/>
                  <atom elementType="C"
                        id="a64"
                        x3="6.03389"
                        xFract="0.21180583"
                        y3="5.02079"
                        yFract="0.39167244"
                        z3="6.97953"
                        zFract="0.36734368"/>
                  <atom elementType="C"
                        id="a65"
                        x3="9.63655"
                        xFract="0.54031699"
                        y3="2.83851"
                        yFract="0.22143251"
                        z3="7.00223"
                        zFract="0.36853842"/>
                  <atom elementType="N"
                        id="a66"
                        x3="7.23159"
                        xFract="0.38185998"
                        y3="2.73547"
                        yFract="0.21339435"
                        z3="6.99239"
                        zFract="0.36802053"/>
                  <atom elementType="N"
                        id="a67"
                        x3="12.06069"
                        xFract="0.65220003"
                        y3="4.16882"
                        yFract="0.32521015"
                        z3="7.00896"
                        zFract="0.36889263"/>
                  <atom elementType="N"
                        id="a68"
                        x3="10.81204"
                        xFract="0.4772356"
                        y3="6.49178"
                        yFract="0.50642455"
                        z3="6.98016"
                        zFract="0.36737684"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="10.13093"
                        xFract="0.49884686"
                        y3="4.7580"
                        yFract="0.37117216"
                        z3="6.99518"
                        zFract="0.36816737"/>
                  <atom elementType="Co"
                        id="a70"
                        x3="7.86692"
                        xFract="0.35888264"
                        y3="4.42498"
                        yFract="0.34519323"
                        z3="6.9741"
                        zFract="0.36705789"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a58" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a60" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a62" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a66" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a68" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a65" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a65" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a67" order="S"/>
                  <bond atomRefs2="a43 a53" order="S"/>
                  <bond atomRefs2="a44 a67" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a51 a62" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="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>
