<?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">2024-06-14T01:56:37.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.801932335</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801932334569594</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="22.02085368"
                        xFract="0.98840783"
                        y3="12.80073511"
                        yFract="0.9985869"
                        z3="6.98947015"
                        zFract="0.36786685"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.05472457"
                        xFract="0.04382948"
                        y3="0.70314953"
                        yFract="0.05485278"
                        z3="6.98928509"
                        zFract="0.36785711"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.86955553"
                        xFract="0.98939014"
                        y3="2.12119001"
                        yFract="0.16547429"
                        z3="6.99052484"
                        zFract="0.36792236"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.2960978"
                        xFract="0.04427822"
                        y3="2.84176638"
                        yFract="0.22168654"
                        z3="6.99021229"
                        zFract="0.36790591"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.07851578"
                        xFract="0.98745262"
                        y3="4.26484415"
                        yFract="0.33270101"
                        z3="6.99226961"
                        zFract="0.36801419"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.50865404"
                        xFract="0.04260016"
                        y3="4.98499699"
                        yFract="0.38888022"
                        z3="6.9917929"
                        zFract="0.3679891"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.30778437"
                        xFract="0.98706123"
                        y3="6.40403413"
                        yFract="0.49957948"
                        z3="6.99301612"
                        zFract="0.36805348"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.74614865"
                        xFract="0.04251744"
                        y3="7.13052127"
                        yFract="0.55625283"
                        z3="6.99357662"
                        zFract="0.36808298"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.5197073"
                        xFract="0.98543656"
                        y3="8.54479903"
                        yFract="0.66658081"
                        z3="6.9933908"
                        zFract="0.3680732"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.94947151"
                        xFract="0.040539"
                        y3="9.26546026"
                        yFract="0.72279968"
                        z3="6.99493493"
                        zFract="0.36815447"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.76760182"
                        xFract="0.98644202"
                        y3="10.68043806"
                        yFract="0.83318227"
                        z3="6.99102853"
                        zFract="0.36794887"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.1942207"
                        xFract="0.04172361"
                        y3="11.39105842"
                        yFract="0.88861785"
                        z3="6.99121511"
                        zFract="0.36795869"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28559028"
                        xFract="0.15426786"
                        y3="0.00368555"
                        yFract="0.00028751"
                        z3="6.99015054"
                        zFract="0.36790266"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.52245232"
                        xFract="0.21008956"
                        y3="0.71485352"
                        yFract="0.05576581"
                        z3="6.98939738"
                        zFract="0.36786302"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.53421675"
                        xFract="0.15525051"
                        y3="2.14117716"
                        yFract="0.16703349"
                        z3="6.98905709"
                        zFract="0.36784511"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.76899824"
                        xFract="0.21058521"
                        y3="2.86122706"
                        yFract="0.22320467"
                        z3="6.9894768"
                        zFract="0.3678672"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.75652909"
                        xFract="0.1538782"
                        y3="4.2934671"
                        yFract="0.33493389"
                        z3="6.99027708"
                        zFract="0.36790932"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.01166353"
                        xFract="0.15402978"
                        y3="6.46353756"
                        yFract="0.50422135"
                        z3="6.99193141"
                        zFract="0.36799639"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.16402601"
                        xFract="0.14964684"
                        y3="8.57185642"
                        yFract="0.66869156"
                        z3="6.9969571"
                        zFract="0.3682609"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.42148214"
                        xFract="0.20624112"
                        y3="9.29888721"
                        yFract="0.72540732"
                        z3="6.99760519"
                        zFract="0.36829501"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.42806426"
                        xFract="0.152132"
                        y3="10.6975211"
                        yFract="0.83451492"
                        z3="6.99539587"
                        zFract="0.36817873"/>
                  <atom elementType="C"
                        id="a22"
                        x3="9.66857395"
                        xFract="0.20844897"
                        y3="11.40230939"
                        yFract="0.88949554"
                        z3="6.99379645"
                        zFract="0.36809455"/>
                  <atom elementType="C"
                        id="a23"
                        x3="12.14740981"
                        xFract="0.32104324"
                        y3="12.80912107"
                        yFract="0.99924109"
                        z3="6.99101295"
                        zFract="0.36794805"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.9856538"
                        xFract="0.37704116"
                        y3="0.70098878"
                        yFract="0.05468422"
                        z3="6.99127629"
                        zFract="0.36796191"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.00255183"
                        xFract="0.32222938"
                        y3="2.13550494"
                        yFract="0.166591"
                        z3="6.99025827"
                        zFract="0.36790833"/>
                  <atom elementType="C"
                        id="a26"
                        x3="10.82792331"
                        xFract="0.37088368"
                        y3="9.24590921"
                        yFract="0.7212745"
                        z3="6.994641"
                        zFract="0.368139"/>
                  <atom elementType="C"
                        id="a27"
                        x3="10.87981444"
                        xFract="0.31875996"
                        y3="10.67211953"
                        yFract="0.83253334"
                        z3="6.99455987"
                        zFract="0.36813473"/>
                  <atom elementType="C"
                        id="a28"
                        x3="12.1294789"
                        xFract="0.37551208"
                        y3="11.38160811"
                        yFract="0.88788063"
                        z3="6.99256791"
                        zFract="0.36802989"/>
                  <atom elementType="C"
                        id="a29"
                        x3="14.61255138"
                        xFract="0.48786642"
                        y3="12.80190906"
                        yFract="0.99867848"
                        z3="6.9919753"
                        zFract="0.3679987"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.45569532"
                        xFract="0.54421213"
                        y3="0.69334721"
                        yFract="0.0540881"
                        z3="6.99349416"
                        zFract="0.36807864"/>
                  <atom elementType="C"
                        id="a31"
                        x3="8.49019093"
                        xFract="0.4909027"
                        y3="2.11982647"
                        yFract="0.16536792"
                        z3="6.991487"
                        zFract="0.367973"/>
                  <atom elementType="C"
                        id="a32"
                        x3="12.11218751"
                        xFract="0.54050101"
                        y3="7.12172203"
                        yFract="0.5555664"
                        z3="6.98551473"
                        zFract="0.36765867"/>
                  <atom elementType="C"
                        id="a33"
                        x3="12.0890811"
                        xFract="0.48333927"
                        y3="8.54719603"
                        yFract="0.6667678"
                        z3="6.99280541"
                        zFract="0.36804239"/>
                  <atom elementType="C"
                        id="a34"
                        x3="13.33055817"
                        xFract="0.54005035"
                        y3="9.2435558"
                        yFract="0.72109091"
                        z3="6.99373128"
                        zFract="0.36809112"/>
                  <atom elementType="C"
                        id="a35"
                        x3="13.35651698"
                        xFract="0.48614636"
                        y3="10.67049205"
                        yFract="0.83240638"
                        z3="6.99228348"
                        zFract="0.36801492"/>
                  <atom elementType="C"
                        id="a36"
                        x3="14.59581306"
                        xFract="0.54235257"
                        y3="11.37601793"
                        yFract="0.88744454"
                        z3="6.99095671"
                        zFract="0.36794509"/>
                  <atom elementType="C"
                        id="a37"
                        x3="17.07741215"
                        xFract="0.65519325"
                        y3="12.78129827"
                        yFract="0.99707063"
                        z3="6.99290972"
                        zFract="0.36804788"/>
                  <atom elementType="C"
                        id="a38"
                        x3="10.92862515"
                        xFract="0.71305504"
                        y3="0.64784363"
                        yFract="0.05053836"
                        z3="6.99524672"
                        zFract="0.36817088"/>
                  <atom elementType="C"
                        id="a39"
                        x3="10.95482982"
                        xFract="0.66031651"
                        y3="2.04532601"
                        yFract="0.15955613"
                        z3="6.9975119"
                        zFract="0.3682901"/>
                  <atom elementType="C"
                        id="a40"
                        x3="12.21037191"
                        xFract="0.71706318"
                        y3="2.76513465"
                        yFract="0.21570849"
                        z3="6.99701961"
                        zFract="0.36826419"/>
                  <atom elementType="C"
                        id="a41"
                        x3="13.33485798"
                        xFract="0.70970681"
                        y3="4.90140206"
                        yFract="0.38235897"
                        z3="6.99429596"
                        zFract="0.36812084"/>
                  <atom elementType="C"
                        id="a42"
                        x3="13.33088692"
                        xFract="0.65291666"
                        y3="6.35049275"
                        yFract="0.49540271"
                        z3="6.99239311"
                        zFract="0.36802069"/>
                  <atom elementType="C"
                        id="a43"
                        x3="14.56707044"
                        xFract="0.70825657"
                        y3="7.07283747"
                        yFract="0.55175291"
                        z3="6.99529916"
                        zFract="0.36817364"/>
                  <atom elementType="C"
                        id="a44"
                        x3="14.56201381"
                        xFract="0.65188693"
                        y3="8.50926698"
                        yFract="0.66380895"
                        z3="6.99363096"
                        zFract="0.36808584"/>
                  <atom elementType="C"
                        id="a45"
                        x3="15.80402064"
                        xFract="0.70792455"
                        y3="9.22381028"
                        yFract="0.71955056"
                        z3="6.99144045"
                        zFract="0.36797055"/>
                  <atom elementType="C"
                        id="a46"
                        x3="15.82052982"
                        xFract="0.65341688"
                        y3="10.64985626"
                        yFract="0.83079658"
                        z3="6.99017942"
                        zFract="0.36790418"/>
                  <atom elementType="C"
                        id="a47"
                        x3="17.05943306"
                        xFract="0.70940031"
                        y3="11.36041329"
                        yFract="0.88622722"
                        z3="6.98976066"
                        zFract="0.36788214"/>
                  <atom elementType="C"
                        id="a48"
                        x3="19.5596837"
                        xFract="0.82336052"
                        y3="12.76929688"
                        yFract="0.9961344"
                        z3="6.99079046"
                        zFract="0.36793634"/>
                  <atom elementType="C"
                        id="a49"
                        x3="13.39083978"
                        xFract="0.87876955"
                        y3="0.66398576"
                        yFract="0.05179761"
                        z3="6.99121473"
                        zFract="0.36795867"/>
                  <atom elementType="C"
                        id="a50"
                        x3="13.41913508"
                        xFract="0.8253554"
                        y3="2.08241055"
                        yFract="0.1624491"
                        z3="6.9956708"
                        zFract="0.3681932"/>
                  <atom elementType="C"
                        id="a51"
                        x3="14.63599882"
                        xFract="0.87889176"
                        y3="2.81753132"
                        yFract="0.21979596"
                        z3="6.99443561"
                        zFract="0.36812819"/>
                  <atom elementType="C"
                        id="a52"
                        x3="14.59965557"
                        xFract="0.82115699"
                        y3="4.23476959"
                        yFract="0.33035489"
                        z3="6.99656817"
                        zFract="0.36824043"/>
                  <atom elementType="C"
                        id="a53"
                        x3="15.83319369"
                        xFract="0.87606862"
                        y3="4.96351247"
                        yFract="0.38720421"
                        z3="6.9954295"
                        zFract="0.3681805"/>
                  <atom elementType="C"
                        id="a54"
                        x3="15.82327225"
                        xFract="0.82007242"
                        y3="6.38194174"
                        yFract="0.49785605"
                        z3="6.99550227"
                        zFract="0.36818433"/>
                  <atom elementType="C"
                        id="a55"
                        x3="17.06055875"
                        xFract="0.87561751"
                        y3="7.10093652"
                        yFract="0.55394492"
                        z3="6.99366706"
                        zFract="0.36808774"/>
                  <atom elementType="C"
                        id="a56"
                        x3="17.04643607"
                        xFract="0.81921749"
                        y3="8.52244206"
                        yFract="0.66483674"
                        z3="6.99147579"
                        zFract="0.36797241"/>
                  <atom elementType="C"
                        id="a57"
                        x3="18.27989871"
                        xFract="0.87458834"
                        y3="9.23928084"
                        yFract="0.72075742"
                        z3="6.99054612"
                        zFract="0.36792348"/>
                  <atom elementType="C"
                        id="a58"
                        x3="18.29066601"
                        xFract="0.82006141"
                        y3="10.65587535"
                        yFract="0.83126613"
                        z3="6.98889426"
                        zFract="0.36783654"/>
                  <atom elementType="C"
                        id="a59"
                        x3="19.53485945"
                        xFract="0.87652035"
                        y3="11.36340431"
                        yFract="0.88646055"
                        z3="6.98879413"
                        zFract="0.36783127"/>
                  <atom elementType="C"
                        id="a60"
                        x3="7.20219427"
                        xFract="0.31966082"
                        y3="4.27919857"
                        yFract="0.3338208"
                        z3="6.9808375"
                        zFract="0.3674125"/>
                  <atom elementType="C"
                        id="a61"
                        x3="7.23780084"
                        xFract="0.37826389"
                        y3="2.83842309"
                        yFract="0.22142573"
                        z3="6.98771797"
                        zFract="0.36777463"/>
                  <atom elementType="C"
                        id="a62"
                        x3="5.98788467"
                        xFract="0.20880175"
                        y3="5.0181241"
                        yFract="0.39146447"
                        z3="6.98812115"
                        zFract="0.36779585"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.39287237"
                        xFract="0.37289968"
                        y3="4.97659167"
                        yFract="0.38822452"
                        z3="6.96629376"
                        zFract="0.36664704"/>
                  <atom elementType="C"
                        id="a64"
                        x3="10.90553287"
                        xFract="0.48429761"
                        y3="6.47266074"
                        yFract="0.50493305"
                        z3="6.96729145"
                        zFract="0.36669955"/>
                  <atom elementType="C"
                        id="a65"
                        x3="9.75555698"
                        xFract="0.55058361"
                        y3="2.78142357"
                        yFract="0.21697919"
                        z3="6.98979505"
                        zFract="0.36788395"/>
                  <atom elementType="N"
                        id="a66"
                        x3="12.17584018"
                        xFract="0.66120608"
                        y3="4.13737146"
                        yFract="0.32275685"
                        z3="6.99114329"
                        zFract="0.36795491"/>
                  <atom elementType="N"
                        id="a67"
                        x3="9.59815494"
                        xFract="0.31349168"
                        y3="8.58728673"
                        yFract="0.66989528"
                        z3="6.99461801"
                        zFract="0.36813779"/>
                  <atom elementType="N"
                        id="a68"
                        x3="7.19646496"
                        xFract="0.20550153"
                        y3="7.19605661"
                        yFract="0.56136525"
                        z3="6.99247101"
                        zFract="0.36802479"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="9.08004986"
                        xFract="0.3510844"
                        y3="6.72611157"
                        yFract="0.52470478"
                        z3="6.97533263"
                        zFract="0.36712277"/>
                  <atom elementType="Ir"
                        id="a70"
                        x3="10.21814312"
                        xFract="0.50626504"
                        y3="4.71887242"
                        yFract="0.36811981"
                        z3="6.96578247"
                        zFract="0.36662013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a57" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a18 a68" order="S"/>
                  <bond atomRefs2="a18 a62" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a68" order="S"/>
                  <bond atomRefs2="a20 a67" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a26 a67" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a66" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a66" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a70" 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="C65IrFeN3">
                  <atomArray count="65 1 1 3" elementType="C Ir Fe N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1070.7776000000006</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 Ir 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">C N Fe Ir</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 14.001 55.847 192.220</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">-23.2348 -22.9419 -22.5975 -21.9847 -21.6824 -21.6317 -21.4451 -21.1133 -20.7808 -20.4931 -20.4227 -20.1965 -20.0852 -20.0212 -19.8703 -19.7994 -19.5542 -19.3467 -18.7984 -18.6575 -18.1975 -18.0626 -18.0410 -17.9544 -17.9257 -17.8194 -17.7819 -17.6997 -17.4717 -17.3631 -17.1728 -16.4937 -16.4273 -16.1043 -16.0563 -15.8416 -15.5136 -15.2895 -15.0657 -14.7761 -14.6638 -14.5885 -14.4752 -14.3963 -14.3345 -14.2594 -14.1536 -14.0875 -13.7598 -13.3641 -13.3379 -13.2351 -13.0743 -12.6870 -12.6626 -12.5811 -11.9669 -11.9095 -11.7272 -11.6432 -11.3215 -11.1910 -11.1050 -11.0421 -10.9642 -10.8650 -10.8218 -10.7859 -10.7689 -10.6890 -10.6689 -10.6460 -10.5229 -10.4521 -10.1923 -9.9582 -9.7865 -9.7689 -9.7093 -9.6645 -9.5938 -9.5867 -9.5120 -9.4733 -9.4169 -9.3363 -9.2872 -9.1674 -9.1447 -9.0795 -9.0668 -8.8441 -8.8208 -8.7044 -8.6533 -8.5446 -8.4397 -8.4285 -8.3624 -8.2836 -8.2751 -8.1996 -8.1533 -8.1307 -8.1170 -7.9928 -7.7634 -7.6406 -7.6102 -7.5942 -7.4742 -7.3456 -7.3153 -7.2175 -7.1802 -7.1010 -7.0658 -6.9771 -6.7806 -6.7645 -6.3516 -6.1821 -6.0741 -5.9742 -5.8587 -5.7857 -5.6001 -5.5742 -5.5284 -5.4787 -5.4722 -5.4083 -5.3860 -5.3767 -5.2883 -5.2220 -5.1842 -5.1109 -4.9670 -4.8002 -4.4093 -4.3219 -4.2081 -3.8450 -3.3719 -3.2428 -3.0315 -2.6907 -2.4762 -1.4466 -1.2472 -0.9737 -0.9280 -0.7764 -0.4724 -0.4151 -0.3160 -0.2985 -0.2776 -0.2611 -0.1756 0.1561 0.2269 0.2905 0.5963 0.8578 1.0290 1.2232 1.3851 1.3945 1.4145 1.4317 1.4807 1.5393 1.6758 1.7465 1.8375 1.9814 2.1057 2.2054 2.2287 2.2524 2.2704 2.3188 2.4105 2.5872 2.5995 2.6030 2.6110 2.6173 2.6507 2.6982 2.7116 2.9259 3.0201 3.0747 3.1630 3.1923 3.2252 3.2444 3.2535 3.2700 3.4004 3.4608 3.4929 3.5284 3.6002 3.6244 3.6280 3.6444 3.6687 3.6827 3.8167 3.8478 3.9828 4.0257 4.0388 4.0534 4.0587 4.0641 4.0660 4.0794 4.1264 4.1287 4.1358 4.1505 4.1581 4.1668 -23.2325 -22.9447 -22.6030 -21.9397 -21.8079 -21.6216 -21.2428 -21.0770 -20.8228 -20.7384 -20.4143 -20.3284 -20.2540 -19.9820 -19.7158 -19.4614 -19.3274 -19.1455 -18.9082 -18.7139 -18.5699 -18.4820 -18.3687 -17.9976 -17.9239 -17.7815 -17.6860 -17.5170 -17.1929 -17.0076 -16.9369 -16.7238 -16.4193 -16.0446 -15.8542 -15.7321 -15.5978 -15.3349 -15.2514 -15.0926 -14.9594 -14.9193 -14.7671 -14.4694 -14.3229 -14.0213 -13.9619 -13.6766 -13.5456 -13.4555 -13.1656 -12.9850 -12.9563 -12.6379 -12.5251 -12.2799 -12.1973 -11.9038 -11.8517 -11.7623 -11.7132 -11.5162 -11.4030 -11.3469 -11.2104 -11.1101 -10.8772 -10.8097 -10.5174 -10.4080 -10.3236 -10.3143 -10.2020 -10.1058 -10.0721 -10.0356 -9.8937 -9.8874 -9.8190 -9.7636 -9.6722 -9.6196 -9.3988 -9.3508 -9.2974 -9.2890 -9.2492 -9.2459 -9.1481 -9.1092 -9.0115 -9.0068 -8.8965 -8.8057 -8.7367 -8.6139 -8.5227 -8.5064 -8.3933 -8.3335 -8.2737 -8.2202 -8.1026 -8.0691 -8.0067 -7.8295 -7.8055 -7.7086 -7.7031 -7.5507 -7.4558 -7.3489 -7.1862 -7.1412 -7.0457 -7.0292 -6.7978 -6.7827 -6.7005 -6.5808 -6.4691 -6.3848 -6.3173 -6.2146 -6.1641 -6.0244 -5.8671 -5.7700 -5.6640 -5.5170 -5.4852 -5.3838 -5.3468 -5.3318 -5.2546 -5.1042 -4.8152 -4.7942 -4.6599 -4.6052 -4.3353 -4.3240 -4.1826 -3.9203 -3.8451 -3.4954 -3.0927 -2.3517 -2.1704 -1.5102 -1.2796 -1.1373 -1.0743 -0.9726 -0.8895 -0.5273 -0.4137 -0.2625 -0.1514 0.0882 0.1460 0.2286 0.4800 0.6811 0.6956 0.7729 0.9291 1.0007 1.1976 1.2653 1.3415 1.4555 1.6099 1.6983 1.7955 1.8562 1.8637 1.9040 1.9170 2.0659 2.1022 2.1399 2.2140 2.3865 2.4001 2.4052 2.4571 2.5435 2.5939 2.6673 2.8225 2.8837 2.9091 2.9941 3.0114 3.0169 3.0397 3.0708 3.1705 3.2253 3.2649 3.2868 3.3099 3.3260 3.3717 3.4113 3.4369 3.4653 3.6114 3.6186 3.6455 3.6580 3.7543 3.7692 3.8939 3.9009 3.9903 4.0230 4.0615 4.0952 4.0966 4.1892 4.2013 4.2382 4.2427 4.2862 4.3356 4.3957 -23.2325 -22.9441 -22.6043 -21.9621 -21.7950 -21.5656 -21.2920 -21.0597 -20.8627 -20.7400 -20.5478 -20.2670 -20.1363 -19.8532 -19.7503 -19.5280 -19.3745 -19.0782 -18.8989 -18.8625 -18.6654 -18.4659 -18.2982 -18.0271 -17.9524 -17.6697 -17.5271 -17.4560 -17.2525 -17.1108 -16.9611 -16.7095 -16.3820 -16.0736 -15.8834 -15.6564 -15.6025 -15.4694 -15.3351 -15.1481 -14.9607 -14.8793 -14.6895 -14.4690 -14.2937 -13.9240 -13.8644 -13.6231 -13.5626 -13.4333 -13.2717 -13.0727 -12.9081 -12.5857 -12.5291 -12.3527 -12.2462 -11.9868 -11.8813 -11.8252 -11.6144 -11.4958 -11.4575 -11.4006 -11.1529 -11.0727 -10.8559 -10.6254 -10.5246 -10.3971 -10.3952 -10.2577 -10.1964 -10.1149 -10.0916 -10.0171 -9.8779 -9.8590 -9.8276 -9.7948 -9.7382 -9.6232 -9.4343 -9.3970 -9.3050 -9.2622 -9.2334 -9.2072 -9.1848 -9.1405 -9.0094 -9.0034 -8.8952 -8.8466 -8.7176 -8.6016 -8.5521 -8.4702 -8.4225 -8.3301 -8.3223 -8.1436 -8.1195 -8.0818 -7.9939 -7.8747 -7.7218 -7.6124 -7.5880 -7.5367 -7.4860 -7.4454 -7.2141 -7.1578 -7.0628 -7.0595 -6.8239 -6.7153 -6.6392 -6.5373 -6.4747 -6.3865 -6.3478 -6.2767 -6.1290 -6.0946 -5.9586 -5.8058 -5.6608 -5.5980 -5.4819 -5.3559 -5.3415 -5.2350 -5.1088 -5.1070 -4.8180 -4.8111 -4.7257 -4.6295 -4.3473 -4.3029 -4.1710 -3.8445 -3.7863 -3.5913 -3.1199 -2.4081 -2.1042 -1.5547 -1.3104 -1.1503 -1.1051 -0.9046 -0.8416 -0.4975 -0.4476 -0.1631 -0.0509 -0.0087 0.1542 0.2212 0.4713 0.6428 0.6843 0.7173 0.8305 0.9861 1.2216 1.2584 1.3693 1.4739 1.6799 1.7268 1.7938 1.8415 1.8444 1.9130 1.9271 2.0559 2.1010 2.1110 2.2325 2.3372 2.3996 2.4076 2.4313 2.5508 2.6053 2.6598 2.8225 2.8927 2.9746 3.0066 3.0203 3.0473 3.0711 3.1231 3.1522 3.1805 3.2549 3.2964 3.3120 3.3233 3.3657 3.4280 3.4384 3.4716 3.6063 3.6168 3.6294 3.6735 3.7779 3.7792 3.8919 3.9159 4.0027 4.0126 4.0369 4.0813 4.1051 4.1433 4.2142 4.2263 4.2492 4.2759 4.3404 4.4188 -23.2324 -22.9428 -22.6094 -21.9395 -21.8355 -21.4496 -21.3536 -21.1564 -20.8575 -20.7456 -20.5135 -20.1808 -20.0694 -19.9902 -19.6521 -19.5249 -19.3762 -19.1842 -18.9606 -18.8794 -18.7228 -18.4475 -18.2826 -17.9537 -17.7789 -17.6444 -17.5451 -17.4053 -17.2655 -17.1281 -17.0584 -16.7428 -16.4924 -16.0591 -15.8425 -15.7423 -15.5471 -15.4698 -15.3259 -15.1957 -15.0560 -14.8279 -14.5165 -14.4052 -14.2801 -13.9529 -13.7800 -13.6346 -13.4932 -13.4545 -13.2369 -13.1617 -12.9132 -12.7495 -12.6235 -12.4301 -12.1268 -12.0163 -11.9635 -11.8315 -11.7046 -11.5625 -11.4368 -11.3180 -11.0609 -10.8047 -10.7562 -10.6876 -10.4678 -10.3870 -10.3242 -10.3097 -10.2225 -10.1327 -10.1138 -10.0608 -9.9487 -9.9410 -9.8250 -9.7967 -9.6243 -9.5858 -9.5367 -9.4243 -9.3683 -9.2815 -9.1840 -9.1656 -9.1036 -9.0579 -9.0478 -8.9568 -8.8843 -8.8712 -8.7691 -8.6776 -8.6410 -8.5916 -8.4687 -8.3791 -8.3023 -8.1061 -8.0313 -7.9958 -7.9157 -7.7922 -7.7455 -7.6868 -7.5749 -7.5140 -7.4766 -7.4724 -7.1695 -7.1182 -7.0198 -6.9611 -6.9243 -6.7532 -6.6557 -6.6483 -6.5509 -6.4556 -6.3473 -6.3211 -6.1889 -6.1775 -5.9057 -5.8204 -5.6003 -5.4158 -5.3704 -5.3603 -5.2317 -5.1992 -5.1110 -5.0159 -4.9104 -4.7796 -4.7628 -4.6919 -4.4693 -4.2928 -4.1410 -3.9778 -3.8447 -3.5244 -3.0174 -2.4321 -2.1306 -1.5559 -1.2951 -1.1370 -1.0606 -0.8866 -0.8250 -0.4872 -0.4009 -0.2596 -0.0584 0.0851 0.1524 0.2242 0.2306 0.6096 0.6870 0.8025 0.8774 0.9689 1.1320 1.2573 1.3989 1.4900 1.6025 1.7542 1.7931 1.8363 1.9252 1.9454 2.0105 2.0341 2.1037 2.2020 2.2225 2.3230 2.3971 2.4162 2.4211 2.5401 2.5914 2.6924 2.8376 2.9324 2.9770 2.9948 3.0026 3.0083 3.0400 3.0930 3.1829 3.2138 3.2220 3.2905 3.3265 3.3650 3.3694 3.3944 3.4481 3.4685 3.5854 3.6110 3.6311 3.6446 3.7343 3.7724 3.8041 3.8950 3.9132 4.0460 4.0521 4.0600 4.1254 4.1458 4.2249 4.2383 4.2648 4.2846 4.3512 4.3979 -23.2313 -22.9448 -22.6097 -21.9174 -21.8570 -21.5581 -21.1702 -21.0717 -20.9158 -20.7371 -20.6726 -20.4169 -20.0299 -19.7091 -19.6278 -19.4634 -19.3648 -19.1591 -18.9899 -18.8237 -18.6280 -18.5256 -18.3338 -18.2608 -18.0691 -17.8086 -17.3154 -17.2600 -17.1489 -16.9722 -16.8789 -16.6376 -16.4346 -16.2422 -15.9103 -15.8183 -15.5794 -15.4956 -15.3672 -15.1595 -14.8676 -14.7829 -14.6771 -14.5755 -14.4313 -14.2242 -13.9369 -13.6247 -13.3687 -13.0761 -12.8836 -12.8107 -12.6591 -12.5665 -12.5286 -12.4544 -12.4043 -12.3416 -12.1916 -12.1685 -11.8889 -11.4507 -11.3516 -11.2427 -11.0772 -10.9538 -10.8585 -10.6289 -10.4436 -10.4146 -10.3525 -10.3014 -10.2097 -10.1643 -10.0290 -10.0155 -9.9011 -9.8429 -9.7281 -9.6328 -9.5968 -9.5335 -9.4914 -9.4182 -9.4127 -9.3913 -9.3192 -9.2274 -9.2030 -9.1566 -9.0792 -8.9674 -8.8422 -8.7667 -8.7277 -8.7067 -8.5493 -8.5454 -8.4680 -8.3862 -8.2852 -8.1722 -8.1143 -7.9961 -7.9093 -7.8923 -7.8356 -7.6767 -7.5531 -7.4475 -7.3606 -7.3102 -7.2404 -7.1434 -7.1069 -6.8802 -6.7533 -6.6760 -6.6663 -6.5891 -6.5499 -6.4337 -6.3117 -6.2651 -6.1981 -6.1340 -6.0858 -5.9343 -5.9290 -5.8067 -5.4604 -5.3278 -5.2182 -5.1053 -5.0142 -4.8136 -4.8022 -4.7326 -4.7165 -4.5678 -4.3488 -4.2983 -4.1560 -4.0173 -3.8450 -3.6945 -3.1663 -2.2728 -2.0869 -1.5212 -1.2265 -1.1749 -1.1149 -1.0478 -0.8786 -0.7024 -0.4553 -0.1890 -0.0807 0.1470 0.2266 0.3607 0.4544 0.6508 0.7600 0.8061 0.8575 1.0124 1.0429 1.2245 1.5699 1.5991 1.6605 1.6930 1.7426 1.7641 1.8432 1.8604 1.9307 1.9897 2.0015 2.0421 2.0653 2.4650 2.5009 2.5695 2.5773 2.5874 2.6243 2.6485 2.7073 2.8204 2.8370 2.8667 2.9047 2.9144 2.9802 3.0024 3.0421 3.1659 3.2349 3.2840 3.4009 3.4289 3.4542 3.4946 3.5202 3.5685 3.6044 3.6436 3.7103 3.8055 3.8137 3.8184 3.8274 3.8393 3.8567 3.8742 3.9444 3.9808 4.0760 4.1519 4.3090 4.3169 4.3419 4.3715 4.3987 4.4127</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1140">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99805 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99360 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">-23.2450 -22.9445 -22.6095 -21.9855 -21.6833 -21.6316 -21.4461 -21.1149 -20.7833 -20.4971 -20.4245 -20.1988 -20.0863 -20.0216 -19.8717 -19.8004 -19.5575 -19.3514 -18.8026 -18.6632 -18.2087 -18.0653 -18.0412 -17.9550 -17.9257 -17.8198 -17.7827 -17.7031 -17.4752 -17.3636 -17.1741 -16.5014 -16.4435 -16.1067 -16.0561 -15.8442 -15.5209 -15.2939 -15.0769 -14.7776 -14.6711 -14.5885 -14.4754 -14.3984 -14.3368 -14.2603 -14.1562 -14.0873 -13.7653 -13.3701 -13.3388 -13.2382 -13.0723 -12.6892 -12.6654 -12.5836 -11.9719 -11.8969 -11.7340 -11.6438 -11.3096 -11.1789 -11.1037 -11.0399 -10.9614 -10.8613 -10.8194 -10.7834 -10.7688 -10.6898 -10.6595 -10.6430 -10.5191 -10.4518 -10.1934 -9.9520 -9.7890 -9.7730 -9.7046 -9.6619 -9.5962 -9.5864 -9.5095 -9.4753 -9.3890 -9.3354 -9.2825 -9.1382 -9.1348 -9.0748 -9.0549 -8.8446 -8.8206 -8.7011 -8.6493 -8.5244 -8.4363 -8.4242 -8.3230 -8.2636 -8.2467 -8.1923 -8.1497 -8.1271 -8.0870 -7.9899 -7.7629 -7.6313 -7.5803 -7.5544 -7.4656 -7.3266 -7.3128 -7.1928 -7.1694 -7.0867 -7.0181 -6.9679 -6.7474 -6.4575 -6.3347 -6.1697 -6.0776 -5.9712 -5.8322 -5.6494 -5.5859 -5.5611 -5.4801 -5.4665 -5.4503 -5.4079 -5.3690 -5.2797 -5.1886 -5.1696 -5.1304 -4.7789 -4.3647 -4.0447 -3.7971 -3.7233 -3.4196 -3.1059 -3.0679 -2.6253 -2.4643 -2.3810 -2.3248 -1.3293 -1.0850 -0.9668 -0.9234 -0.7640 -0.4698 -0.4170 -0.3086 -0.2919 -0.2782 -0.2598 -0.1683 0.3311 0.4262 0.6104 0.8986 0.9345 1.1011 1.2214 1.3889 1.4044 1.4239 1.4363 1.5021 1.5555 1.6960 1.7800 1.8818 2.0224 2.1231 2.2124 2.2299 2.2570 2.2750 2.3264 2.4249 2.6068 2.6094 2.6186 2.6267 2.6396 2.6798 2.7201 2.7267 2.9565 3.0221 3.0959 3.1795 3.2111 3.2302 3.2598 3.2937 3.3038 3.4187 3.4991 3.5113 3.5328 3.6061 3.6273 3.6361 3.6527 3.6823 3.6981 3.8574 3.8612 3.9962 4.0336 4.0460 4.0585 4.0689 4.0712 4.0811 4.1106 4.1335 4.1419 4.1443 4.1569 4.1685 4.1739 -23.2428 -22.9472 -22.6148 -21.9406 -21.8085 -21.6226 -21.2433 -21.0790 -20.8240 -20.7406 -20.4165 -20.3306 -20.2551 -19.9846 -19.7213 -19.4623 -19.3292 -19.1478 -18.9123 -18.7149 -18.5734 -18.4867 -18.3736 -18.0021 -17.9243 -17.7826 -17.6875 -17.5215 -17.1960 -17.0094 -16.9404 -16.7305 -16.4233 -16.0554 -15.8614 -15.7346 -15.5980 -15.3380 -15.2549 -15.0955 -14.9595 -14.9218 -14.7747 -14.4710 -14.3357 -14.0222 -13.9630 -13.6796 -13.5472 -13.4598 -13.1669 -12.9861 -12.9552 -12.6400 -12.5328 -12.2776 -12.1947 -11.9039 -11.8497 -11.7615 -11.7123 -11.5136 -11.4051 -11.3364 -11.2087 -11.1037 -10.8758 -10.8018 -10.5224 -10.4080 -10.3183 -10.3101 -10.1855 -10.1001 -10.0682 -10.0321 -9.8916 -9.8842 -9.8167 -9.7632 -9.6618 -9.6141 -9.3900 -9.3458 -9.2956 -9.2864 -9.2494 -9.2449 -9.1481 -9.1033 -9.0119 -9.0038 -8.8736 -8.7990 -8.7294 -8.6025 -8.5230 -8.4749 -8.3699 -8.3250 -8.2633 -8.2068 -8.1000 -8.0582 -8.0045 -7.8010 -7.7919 -7.6991 -7.6617 -7.5477 -7.3992 -7.3223 -7.1595 -7.1075 -7.0182 -6.9613 -6.7808 -6.7591 -6.5826 -6.5645 -6.4570 -6.3658 -6.3085 -6.1767 -6.1647 -5.9869 -5.8366 -5.6303 -5.5725 -5.5087 -5.4272 -5.3571 -5.3110 -5.1934 -5.1051 -4.7328 -4.6544 -4.4725 -4.3540 -4.0644 -4.0495 -3.7982 -3.7251 -3.1820 -2.9624 -2.8427 -2.3251 -2.2003 -1.9571 -1.4541 -1.2072 -1.1310 -1.0660 -0.9620 -0.8748 -0.4975 -0.3785 -0.2517 -0.1180 0.1041 0.4317 0.5140 0.6945 0.7044 0.7842 0.8934 0.9464 1.0117 1.2331 1.2780 1.3638 1.4679 1.6407 1.7257 1.8131 1.8741 1.8790 1.9096 1.9331 2.0751 2.1209 2.1549 2.2450 2.4131 2.4173 2.4202 2.4690 2.5654 2.6268 2.6742 2.8393 2.9012 2.9203 3.0135 3.0322 3.0335 3.0591 3.0940 3.1840 3.2517 3.2719 3.2970 3.3269 3.3415 3.3812 3.4296 3.4493 3.4741 3.6283 3.6375 3.6601 3.6889 3.7758 3.8194 3.9119 3.9304 4.0020 4.0373 4.0759 4.1092 4.1142 4.1987 4.2212 4.2521 4.2600 4.2971 4.3560 4.4074 -23.2428 -22.9466 -22.6161 -21.9626 -21.7961 -21.5666 -21.2919 -21.0611 -20.8657 -20.7426 -20.5485 -20.2697 -20.1369 -19.8565 -19.7541 -19.5300 -19.3762 -19.0822 -18.9018 -18.8638 -18.6689 -18.4695 -18.3048 -18.0294 -17.9547 -17.6711 -17.5292 -17.4574 -17.2576 -17.1118 -16.9626 -16.7207 -16.3825 -16.0822 -15.8919 -15.6615 -15.6038 -15.4704 -15.3394 -15.1500 -14.9655 -14.8827 -14.6925 -14.4743 -14.3033 -13.9242 -13.8645 -13.6262 -13.5654 -13.4362 -13.2733 -13.0721 -12.9097 -12.5910 -12.5334 -12.3521 -12.2434 -11.9871 -11.8796 -11.8251 -11.6076 -11.4948 -11.4530 -11.3994 -11.1455 -11.0690 -10.8562 -10.6150 -10.5272 -10.3969 -10.3938 -10.2502 -10.1950 -10.1124 -10.0837 -10.0090 -9.8772 -9.8551 -9.8238 -9.7889 -9.7333 -9.6176 -9.4247 -9.3956 -9.3060 -9.2542 -9.2244 -9.2025 -9.1825 -9.1336 -9.0046 -8.9976 -8.8949 -8.8409 -8.6991 -8.5995 -8.5555 -8.4482 -8.3922 -8.3219 -8.3189 -8.1400 -8.1036 -8.0569 -7.9906 -7.8463 -7.7107 -7.5937 -7.5609 -7.4844 -7.4603 -7.4021 -7.2064 -7.1370 -7.0368 -7.0196 -6.8012 -6.6658 -6.5647 -6.5209 -6.4508 -6.3598 -6.3282 -6.1885 -6.0899 -6.0846 -5.9373 -5.7552 -5.5992 -5.5319 -5.4514 -5.3341 -5.1974 -5.1060 -5.0087 -4.7292 -4.6721 -4.5506 -4.3491 -4.0467 -3.9922 -3.7998 -3.7694 -3.1184 -3.0680 -2.8142 -2.3250 -2.2563 -1.9039 -1.5118 -1.2012 -1.1424 -1.1047 -0.8945 -0.8324 -0.4577 -0.4332 -0.1438 -0.0198 0.0107 0.4344 0.4896 0.6674 0.6977 0.7281 0.8359 0.8914 0.9967 1.2664 1.2671 1.3993 1.4856 1.7049 1.7501 1.8121 1.8489 1.8586 1.9398 1.9437 2.0635 2.1157 2.1253 2.2658 2.3678 2.4168 2.4272 2.4379 2.5724 2.6312 2.6673 2.8377 2.9139 3.0084 3.0243 3.0423 3.0581 3.0893 3.1327 3.1797 3.1926 3.2612 3.3061 3.3266 3.3382 3.3895 3.4402 3.4500 3.4819 3.6203 3.6360 3.6455 3.7047 3.7930 3.8113 3.9325 3.9358 4.0188 4.0243 4.0477 4.1002 4.1265 4.1528 4.2303 4.2478 4.2601 4.2873 4.3701 4.4243 -23.2427 -22.9454 -22.6209 -21.9408 -21.8361 -21.4508 -21.3543 -21.1576 -20.8594 -20.7470 -20.5141 -20.1857 -20.0711 -19.9915 -19.6558 -19.5295 -19.3778 -19.1876 -18.9640 -18.8794 -18.7249 -18.4502 -18.2868 -17.9568 -17.7805 -17.6506 -17.5502 -17.4080 -17.2661 -17.1289 -17.0604 -16.7527 -16.4961 -16.0643 -15.8488 -15.7464 -15.5500 -15.4712 -15.3327 -15.1971 -15.0605 -14.8297 -14.5204 -14.4133 -14.2840 -13.9580 -13.7835 -13.6364 -13.4945 -13.4573 -13.2378 -13.1610 -12.9150 -12.7505 -12.6269 -12.4316 -12.1274 -12.0101 -11.9595 -11.8287 -11.7055 -11.5614 -11.4374 -11.3163 -11.0561 -10.8018 -10.7493 -10.6798 -10.4692 -10.3861 -10.3166 -10.2995 -10.2222 -10.1343 -10.1083 -10.0606 -9.9404 -9.9346 -9.8215 -9.7837 -9.6241 -9.5865 -9.5362 -9.4243 -9.3630 -9.2784 -9.1830 -9.1627 -9.1014 -9.0531 -9.0378 -8.9579 -8.8745 -8.8640 -8.7525 -8.6697 -8.6337 -8.5579 -8.4623 -8.3597 -8.2867 -8.0970 -8.0253 -7.9627 -7.9159 -7.7517 -7.7415 -7.6580 -7.5278 -7.4960 -7.4713 -7.4547 -7.1665 -7.1168 -7.0011 -6.9235 -6.8120 -6.7348 -6.6333 -6.5882 -6.5145 -6.3514 -6.3284 -6.2756 -6.1695 -6.1472 -5.8607 -5.8082 -5.5207 -5.4116 -5.3427 -5.2217 -5.1759 -5.1117 -4.9423 -4.8150 -4.7373 -4.5430 -4.3482 -4.1273 -4.0278 -3.7962 -3.7571 -3.1851 -3.0133 -2.8466 -2.3249 -2.1685 -1.9234 -1.5067 -1.2453 -1.1101 -1.0555 -0.8824 -0.8219 -0.4624 -0.3728 -0.2449 -0.0359 0.1154 0.2617 0.4447 0.6226 0.6959 0.8119 0.8831 0.8912 0.9831 1.1999 1.2782 1.4149 1.5009 1.6107 1.7682 1.8101 1.8549 1.9347 1.9811 2.0199 2.0462 2.1210 2.2172 2.2419 2.3540 2.4162 2.4315 2.4400 2.5637 2.6138 2.6997 2.8506 2.9402 2.9909 3.0158 3.0228 3.0253 3.0633 3.1105 3.1967 3.2256 3.2560 3.3074 3.3446 3.3780 3.3863 3.4130 3.4586 3.4756 3.5964 3.6301 3.6479 3.6820 3.7665 3.7831 3.8391 3.9327 3.9374 4.0554 4.0692 4.0742 4.1361 4.1553 4.2352 4.2561 4.2836 4.3067 4.3709 4.4158 -23.2416 -22.9473 -22.6213 -21.9180 -21.8583 -21.5589 -21.1712 -21.0730 -20.9181 -20.7373 -20.6744 -20.4187 -20.0348 -19.7144 -19.6288 -19.4653 -19.3669 -19.1607 -18.9932 -18.8281 -18.6294 -18.5282 -18.3332 -18.2627 -18.0763 -17.8137 -17.3188 -17.2646 -17.1509 -16.9743 -16.8826 -16.6419 -16.4378 -16.2496 -15.9140 -15.8200 -15.5840 -15.4995 -15.3735 -15.1656 -14.8692 -14.7869 -14.6781 -14.5802 -14.4315 -14.2259 -13.9466 -13.6354 -13.3731 -13.0749 -12.8823 -12.8099 -12.6606 -12.5674 -12.5299 -12.4532 -12.4038 -12.3391 -12.1923 -12.1631 -11.8908 -11.4517 -11.3565 -11.2439 -11.0732 -10.9354 -10.8485 -10.6289 -10.4445 -10.4143 -10.3522 -10.2799 -10.2053 -10.1641 -10.0263 -10.0108 -9.9016 -9.8350 -9.7221 -9.6268 -9.5940 -9.5290 -9.4876 -9.4165 -9.4129 -9.3882 -9.3156 -9.2240 -9.1989 -9.1581 -9.0674 -8.9445 -8.8379 -8.7602 -8.7095 -8.7023 -8.5471 -8.5455 -8.4607 -8.3831 -8.2803 -8.1649 -8.0814 -7.9681 -7.9016 -7.8590 -7.8271 -7.6359 -7.4865 -7.3984 -7.3364 -7.3052 -7.2368 -7.1386 -7.0752 -6.8442 -6.7047 -6.6519 -6.6265 -6.5377 -6.5166 -6.4169 -6.2554 -6.2453 -6.1777 -6.1132 -6.0538 -5.9014 -5.8945 -5.7366 -5.3018 -5.1363 -5.0950 -4.9961 -4.7779 -4.7114 -4.6871 -4.3455 -4.3337 -4.1663 -4.0454 -3.9561 -3.7968 -3.1757 -3.0511 -2.8963 -2.3250 -2.0947 -1.8249 -1.5061 -1.2055 -1.1368 -1.1151 -1.0322 -0.8417 -0.6859 -0.4299 -0.1649 -0.0801 0.3922 0.4430 0.4943 0.6761 0.7908 0.8186 0.8458 0.9011 1.0401 1.0681 1.2447 1.5721 1.6144 1.6644 1.7012 1.7563 1.7799 1.8536 1.8784 1.9350 2.0037 2.0146 2.0739 2.0869 2.5059 2.5116 2.5754 2.5819 2.6017 2.6296 2.6695 2.7427 2.8549 2.8600 2.9174 2.9229 2.9326 3.0078 3.0141 3.0486 3.2170 3.2633 3.3145 3.4057 3.4345 3.4574 3.5004 3.5356 3.5761 3.6172 3.6758 3.7187 3.8249 3.8284 3.8328 3.8469 3.8591 3.8891 3.8998 3.9548 3.9901 4.0961 4.1723 4.3233 4.3371 4.3637 4.3772 4.4044 4.4266</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 0.99996 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.82463 0.00710 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99996 0.00056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99117 0.00962 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99971 0.17465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">0.005403 -0.008274 0.004760 -0.002985 0.001122 0.003320 0.002602 0.002898 0.002020 -0.014034 0.006436 0.001734 0.003141 -0.002765 0.003378 -0.005676 0.008655 0.003459 -0.005224 -0.007553 0.001249 -0.000579 -0.002223 -0.000555 -0.006996 -0.002908 -0.000552 -0.001519 -0.002915 -0.002615 -0.007899 -0.001362 0.002595 0.005905 -0.001513 0.003824 0.010568 -0.009750 0.001530 -0.002159 0.005432 0.001832 0.002502 0.012681 0.000632 -0.000781 -0.001325 0.000472 -0.003698 0.002982 0.000403 -0.000822 -0.003927 -0.001922 0.007348 -0.002138 -0.005307 -0.008896 -0.003045 -0.005233 -0.001974 0.002308 -0.002422 0.001058 0.008738 -0.001757 0.001797 -0.003504 0.000294 -0.002330 0.001384 0.000737 -0.003994 0.007325 -0.001532 0.000200 -0.004512 -0.002372 0.000553 0.005723 -0.001111 -0.001753 0.004185 0.001534 0.004123 -0.005593 0.001071 0.015060 0.002202 -0.002740 -0.002955 0.011256 -0.005321 0.002279 0.002876 -0.000723 -0.010706 -0.001204 -0.003182 0.002221 0.003047 -0.000977 -0.000197 -0.006823 0.003034 -0.006166 -0.003349 0.004452 -0.009935 0.000769 0.001816 -0.002109 0.003531 -0.001685 -0.000379 0.006021 -0.008683 -0.000919 -0.005900 -0.006844 0.005063 0.006471 -0.004644 0.001924 0.000265 -0.004858 0.001241 -0.005095 -0.002889 0.003280 -0.002650 -0.000500 0.001358 -0.002268 0.000456 0.003040 -0.002665 0.003006 -0.000620 -0.000309 0.004828 0.008873 0.008920 0.005757 -0.002200 0.001692 0.005325 -0.002414 -0.001097 0.000163 -0.001917 0.001829 0.000486 -0.001004 -0.006576 -0.004244 -0.000329 -0.000632 -0.000627 -0.009285 0.004204 -0.001996 0.004658 -0.000458 0.000178 -0.009248 0.002977 0.001808 0.008918 0.001737 0.001597 0.003324 0.000868 0.003067 0.001129 -0.015165 0.006241 -0.001989 -0.001507 0.000901 0.000989 -0.000172 -0.004736 0.005681 0.010920 -0.000844 0.007855 -0.002256 0.008683 0.001724 -0.011266 0.007222 -0.005516 -0.004644 -0.005892 0.010850 0.000500 -0.005254 0.005567 0.002984 -0.004489 -0.001886 -0.009396 -0.004534 0.001851 -0.007816 0.003335 -0.000991 0.011615 0.003841</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="70">-0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.001 0.000 -0.001 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.001 -0.000 -0.006 -0.007 -0.001 -0.001 -0.003 -0.003 0.047 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="70">-0.002 0.008 -0.002 -0.003 0.000 -0.001 -0.000 0.001 -0.006 -0.001 0.001 -0.000 -0.000 0.002 -0.001 0.001 0.001 -0.006 -0.003 -0.001 -0.001 0.000 -0.001 0.001 -0.000 -0.003 -0.002 0.001 -0.002 -0.000 0.002 -0.001 0.000 0.002 -0.000 0.001 0.004 0.000 -0.001 0.017 0.004 -0.007 0.002 -0.001 0.001 -0.000 0.000 -0.003 0.003 -0.003 0.009 -0.002 0.001 -0.002 -0.000 -0.002 0.001 -0.001 0.001 -0.003 0.002 -0.005 -0.048 -0.055 0.001 -0.013 -0.016 -0.023 0.010 0.003</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 1.831 0.186</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="70">-0.002 0.008 -0.002 -0.003 0.000 -0.001 -0.000 0.001 -0.006 -0.001 0.001 -0.000 -0.000 0.002 -0.001 0.001 0.002 -0.006 -0.003 -0.001 -0.002 0.000 -0.001 0.001 -0.000 -0.003 -0.002 0.001 -0.002 -0.000 0.003 -0.001 0.000 0.002 -0.000 0.001 0.004 0.000 -0.002 0.018 0.004 -0.008 0.002 -0.001 0.001 -0.001 0.000 -0.003 0.004 -0.003 0.009 -0.003 0.001 -0.002 -0.000 -0.002 0.001 -0.001 0.002 -0.004 0.002 -0.006 -0.054 -0.062 0.000 -0.015 -0.019 -0.026 1.888 0.193</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.027</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.143</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">2.016</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">1.900</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-637.91617523</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-637.91138733</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-637.91378128</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.9294</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.801932335</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801932334569594</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="22.02085"
                        xFract="0.98840739"
                        y3="12.80074"
                        yFract="0.99858728"
                        z3="6.98947"
                        zFract="0.36786684"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.05472"
                        xFract="0.04382915"
                        y3="0.70315"
                        yFract="0.05485282"
                        z3="6.98929"
                        zFract="0.36785737"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.86956"
                        xFract="0.98939044"
                        y3="2.12119"
                        yFract="0.16547429"
                        z3="6.99052"
                        zFract="0.36792211"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.2961"
                        xFract="0.04427823"
                        y3="2.84177"
                        yFract="0.22168682"
                        z3="6.99021"
                        zFract="0.36790579"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.07852"
                        xFract="0.98745307"
                        y3="4.26484"
                        yFract="0.33270069"
                        z3="6.99227"
                        zFract="0.36801421"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.50865"
                        xFract="0.04259977"
                        y3="4.9850"
                        yFract="0.38888046"
                        z3="6.99179"
                        zFract="0.36798895"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.30778"
                        xFract="0.9870611"
                        y3="6.40403"
                        yFract="0.49957916"
                        z3="6.99302"
                        zFract="0.36805368"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.74615"
                        xFract="0.04251758"
                        y3="7.13052"
                        yFract="0.55625273"
                        z3="6.99358"
                        zFract="0.36808316"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.51971"
                        xFract="0.9854367"
                        y3="8.5448"
                        yFract="0.66658089"
                        z3="6.99339"
                        zFract="0.36807316"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.94947"
                        xFract="0.04053891"
                        y3="9.26546"
                        yFract="0.72279966"
                        z3="6.99493"
                        zFract="0.36815421"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.7676"
                        xFract="0.98644182"
                        y3="10.68044"
                        yFract="0.83318242"
                        z3="6.99103"
                        zFract="0.36794895"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.19422"
                        xFract="0.0417235"
                        y3="11.39106"
                        yFract="0.88861797"
                        z3="6.99122"
                        zFract="0.36795895"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28559"
                        xFract="0.15426767"
                        y3="0.00369"
                        yFract="0.00028786"
                        z3="6.99015"
                        zFract="0.36790263"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.52245"
                        xFract="0.21008954"
                        y3="0.71485"
                        yFract="0.05576554"
                        z3="6.9894"
                        zFract="0.36786316"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.53422"
                        xFract="0.15525062"
                        y3="2.14118"
                        yFract="0.16703371"
                        z3="6.98906"
                        zFract="0.36784526"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.7690"
                        xFract="0.21058521"
                        y3="2.86123"
                        yFract="0.2232049"
                        z3="6.98948"
                        zFract="0.36786737"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.75653"
                        xFract="0.15387815"
                        y3="4.29347"
                        yFract="0.33493412"
                        z3="6.99028"
                        zFract="0.36790947"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.01166"
                        xFract="0.15402945"
                        y3="6.46354"
                        yFract="0.50422154"
                        z3="6.99193"
                        zFract="0.36799632"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.16403"
                        xFract="0.14964697"
                        y3="8.57186"
                        yFract="0.66869184"
                        z3="6.99696"
                        zFract="0.36826105"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.42148"
                        xFract="0.20624087"
                        y3="9.29889"
                        yFract="0.72540754"
                        z3="6.99761"
                        zFract="0.36829526"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.42806"
                        xFract="0.15213176"
                        y3="10.69752"
                        yFract="0.83451483"
                        z3="6.9954"
                        zFract="0.36817895"/>
                  <atom elementType="C"
                        id="a22"
                        x3="9.66857"
                        xFract="0.20844868"
                        y3="11.40231"
                        yFract="0.88949559"
                        z3="6.9938"
                        zFract="0.36809474"/>
                  <atom elementType="C"
                        id="a23"
                        x3="12.14741"
                        xFract="0.32104329"
                        y3="12.80912"
                        yFract="0.99924101"
                        z3="6.99101"
                        zFract="0.36794789"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.98565"
                        xFract="0.37704086"
                        y3="0.70099"
                        yFract="0.05468431"
                        z3="6.99128"
                        zFract="0.36796211"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.00255"
                        xFract="0.32222945"
                        y3="2.1355"
                        yFract="0.16659061"
                        z3="6.99026"
                        zFract="0.36790842"/>
                  <atom elementType="C"
                        id="a26"
                        x3="10.82792"
                        xFract="0.37088343"
                        y3="9.24591"
                        yFract="0.72127456"
                        z3="6.99464"
                        zFract="0.36813895"/>
                  <atom elementType="C"
                        id="a27"
                        x3="10.87981"
                        xFract="0.31875964"
                        y3="10.67212"
                        yFract="0.83253338"
                        z3="6.99456"
                        zFract="0.36813474"/>
                  <atom elementType="C"
                        id="a28"
                        x3="12.12948"
                        xFract="0.37551208"
                        y3="11.38161"
                        yFract="0.88788078"
                        z3="6.99257"
                        zFract="0.36803"/>
                  <atom elementType="C"
                        id="a29"
                        x3="14.61255"
                        xFract="0.48786629"
                        y3="12.80191"
                        yFract="0.99867855"
                        z3="6.99198"
                        zFract="0.36799895"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.4557"
                        xFract="0.54421234"
                        y3="0.69335"
                        yFract="0.05408832"
                        z3="6.99349"
                        zFract="0.36807842"/>
                  <atom elementType="C"
                        id="a31"
                        x3="8.49019"
                        xFract="0.4909025"
                        y3="2.11983"
                        yFract="0.1653682"
                        z3="6.99149"
                        zFract="0.36797316"/>
                  <atom elementType="C"
                        id="a32"
                        x3="12.11219"
                        xFract="0.54050126"
                        y3="7.12172"
                        yFract="0.55556624"
                        z3="6.98551"
                        zFract="0.36765842"/>
                  <atom elementType="C"
                        id="a33"
                        x3="12.08908"
                        xFract="0.48333904"
                        y3="8.5472"
                        yFract="0.66676811"
                        z3="6.99281"
                        zFract="0.36804263"/>
                  <atom elementType="C"
                        id="a34"
                        x3="13.33056"
                        xFract="0.54005031"
                        y3="9.24356"
                        yFract="0.72109124"
                        z3="6.99373"
                        zFract="0.36809105"/>
                  <atom elementType="C"
                        id="a35"
                        x3="13.35652"
                        xFract="0.48614664"
                        y3="10.67049"
                        yFract="0.83240622"
                        z3="6.99228"
                        zFract="0.36801474"/>
                  <atom elementType="C"
                        id="a36"
                        x3="14.59581"
                        xFract="0.54235228"
                        y3="11.37602"
                        yFract="0.8874447"
                        z3="6.99096"
                        zFract="0.36794526"/>
                  <atom elementType="C"
                        id="a37"
                        x3="17.07741"
                        xFract="0.65519304"
                        y3="12.7813"
                        yFract="0.99707076"
                        z3="6.99291"
                        zFract="0.36804789"/>
                  <atom elementType="C"
                        id="a38"
                        x3="10.92863"
                        xFract="0.71305551"
                        y3="0.64784"
                        yFract="0.05053808"
                        z3="6.99525"
                        zFract="0.36817105"/>
                  <atom elementType="C"
                        id="a39"
                        x3="10.95483"
                        xFract="0.66031637"
                        y3="2.04533"
                        yFract="0.15955644"
                        z3="6.99751"
                        zFract="0.36829"/>
                  <atom elementType="C"
                        id="a40"
                        x3="12.21037"
                        xFract="0.71706323"
                        y3="2.76513"
                        yFract="0.21570813"
                        z3="6.99702"
                        zFract="0.36826421"/>
                  <atom elementType="C"
                        id="a41"
                        x3="13.33486"
                        xFract="0.70970703"
                        y3="4.9014"
                        yFract="0.38235881"
                        z3="6.9943"
                        zFract="0.36812105"/>
                  <atom elementType="C"
                        id="a42"
                        x3="13.33089"
                        xFract="0.65291698"
                        y3="6.35049"
                        yFract="0.4954025"
                        z3="6.99239"
                        zFract="0.36802053"/>
                  <atom elementType="C"
                        id="a43"
                        x3="14.56707"
                        xFract="0.70825644"
                        y3="7.07284"
                        yFract="0.55175311"
                        z3="6.9953"
                        zFract="0.36817368"/>
                  <atom elementType="C"
                        id="a44"
                        x3="14.56201"
                        xFract="0.65188655"
                        y3="8.50927"
                        yFract="0.66380919"
                        z3="6.99363"
                        zFract="0.36808579"/>
                  <atom elementType="C"
                        id="a45"
                        x3="15.80402"
                        xFract="0.70792452"
                        y3="9.22381"
                        yFract="0.71955054"
                        z3="6.99144"
                        zFract="0.36797053"/>
                  <atom elementType="C"
                        id="a46"
                        x3="15.82053"
                        xFract="0.65341675"
                        y3="10.64986"
                        yFract="0.83079687"
                        z3="6.99018"
                        zFract="0.36790421"/>
                  <atom elementType="C"
                        id="a47"
                        x3="17.05943"
                        xFract="0.70940023"
                        y3="11.36041"
                        yFract="0.88622696"
                        z3="6.98976"
                        zFract="0.36788211"/>
                  <atom elementType="C"
                        id="a48"
                        x3="19.55968"
                        xFract="0.82336015"
                        y3="12.7693"
                        yFract="0.99613464"
                        z3="6.99079"
                        zFract="0.36793632"/>
                  <atom elementType="C"
                        id="a49"
                        x3="13.39084"
                        xFract="0.8787694"
                        y3="0.66399"
                        yFract="0.05179794"
                        z3="6.99121"
                        zFract="0.36795842"/>
                  <atom elementType="C"
                        id="a50"
                        x3="13.41914"
                        xFract="0.82535575"
                        y3="2.08241"
                        yFract="0.16244906"
                        z3="6.99567"
                        zFract="0.36819316"/>
                  <atom elementType="C"
                        id="a51"
                        x3="14.6360"
                        xFract="0.87889189"
                        y3="2.81753"
                        yFract="0.21979586"
                        z3="6.99444"
                        zFract="0.36812842"/>
                  <atom elementType="C"
                        id="a52"
                        x3="14.59966"
                        xFract="0.82115727"
                        y3="4.23477"
                        yFract="0.33035492"
                        z3="6.99657"
                        zFract="0.36824053"/>
                  <atom elementType="C"
                        id="a53"
                        x3="15.83319"
                        xFract="0.87606847"
                        y3="4.96351"
                        yFract="0.38720402"
                        z3="6.99543"
                        zFract="0.36818053"/>
                  <atom elementType="C"
                        id="a54"
                        x3="15.82327"
                        xFract="0.82007234"
                        y3="6.38194"
                        yFract="0.49785591"
                        z3="6.9955"
                        zFract="0.36818421"/>
                  <atom elementType="C"
                        id="a55"
                        x3="17.06056"
                        xFract="0.87561746"
                        y3="7.10094"
                        yFract="0.55394519"
                        z3="6.99367"
                        zFract="0.36808789"/>
                  <atom elementType="C"
                        id="a56"
                        x3="17.04644"
                        xFract="0.81921784"
                        y3="8.52244"
                        yFract="0.66483658"
                        z3="6.99148"
                        zFract="0.36797263"/>
                  <atom elementType="C"
                        id="a57"
                        x3="18.2799"
                        xFract="0.87458846"
                        y3="9.23928"
                        yFract="0.72075735"
                        z3="6.99055"
                        zFract="0.36792368"/>
                  <atom elementType="C"
                        id="a58"
                        x3="18.29067"
                        xFract="0.8200615"
                        y3="10.65588"
                        yFract="0.83126649"
                        z3="6.98889"
                        zFract="0.36783632"/>
                  <atom elementType="C"
                        id="a59"
                        x3="19.53486"
                        xFract="0.87652056"
                        y3="11.3634"
                        yFract="0.88646021"
                        z3="6.98879"
                        zFract="0.36783105"/>
                  <atom elementType="C"
                        id="a60"
                        x3="7.20219"
                        xFract="0.31966048"
                        y3="4.2792"
                        yFract="0.33382091"
                        z3="6.98084"
                        zFract="0.36741263"/>
                  <atom elementType="C"
                        id="a61"
                        x3="7.2378"
                        xFract="0.37826395"
                        y3="2.83842"
                        yFract="0.22142549"
                        z3="6.98772"
                        zFract="0.36777474"/>
                  <atom elementType="C"
                        id="a62"
                        x3="5.98788"
                        xFract="0.20880159"
                        y3="5.01812"
                        yFract="0.39146415"
                        z3="6.98812"
                        zFract="0.36779579"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.39287"
                        xFract="0.37289958"
                        y3="4.97659"
                        yFract="0.38822439"
                        z3="6.96629"
                        zFract="0.36664684"/>
                  <atom elementType="C"
                        id="a64"
                        x3="10.90553"
                        xFract="0.48429744"
                        y3="6.47266"
                        yFract="0.50493299"
                        z3="6.96729"
                        zFract="0.36669947"/>
                  <atom elementType="C"
                        id="a65"
                        x3="9.75556"
                        xFract="0.55058395"
                        y3="2.78142"
                        yFract="0.21697891"
                        z3="6.9898"
                        zFract="0.36788421"/>
                  <atom elementType="N"
                        id="a66"
                        x3="12.17584"
                        xFract="0.66120612"
                        y3="4.13737"
                        yFract="0.32275674"
                        z3="6.99114"
                        zFract="0.36795474"/>
                  <atom elementType="N"
                        id="a67"
                        x3="9.59815"
                        xFract="0.31349122"
                        y3="8.58729"
                        yFract="0.66989554"
                        z3="6.99462"
                        zFract="0.36813789"/>
                  <atom elementType="N"
                        id="a68"
                        x3="7.19646"
                        xFract="0.20550106"
                        y3="7.19606"
                        yFract="0.56136551"
                        z3="6.99247"
                        zFract="0.36802474"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="9.08005"
                        xFract="0.35108447"
                        y3="6.72611"
                        yFract="0.52470466"
                        z3="6.97533"
                        zFract="0.36712263"/>
                  <atom elementType="Ir"
                        id="a70"
                        x3="10.21814"
                        xFract="0.50626492"
                        y3="4.71887"
                        yFract="0.36811962"
                        z3="6.96578"
                        zFract="0.36662"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a57" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a18 a68" order="S"/>
                  <bond atomRefs2="a18 a62" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a68" order="S"/>
                  <bond atomRefs2="a20 a67" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a26 a67" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a66" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a66" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a70" 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="C65IrFeN3">
                  <atomArray count="65 1 1 3" elementType="C Ir Fe N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1070.7776000000006</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
