<?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">2024-06-11T00:47:43.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.801932335</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801932334569594</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="21.99382439"
                        xFract="0.98598423"
                        y3="12.81605453"
                        yFract="0.99978197"
                        z3="7.01889811"
                        zFract="0.36941569"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.02782627"
                        xFract="0.04156001"
                        y3="0.7147443"
                        yFract="0.05575729"
                        z3="7.0138386"
                        zFract="0.3691494"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.8341345"
                        xFract="0.98651429"
                        y3="2.13356917"
                        yFract="0.16643999"
                        z3="7.00754789"
                        zFract="0.36881831"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.2836701"
                        xFract="0.04343248"
                        y3="2.84192379"
                        yFract="0.22169882"
                        z3="6.99974003"
                        zFract="0.36840737"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.06905017"
                        xFract="0.98702532"
                        y3="4.25940422"
                        yFract="0.33227664"
                        z3="6.99832054"
                        zFract="0.36833266"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.52325836"
                        xFract="0.04417982"
                        y3="4.96979357"
                        yFract="0.3876942"
                        z3="6.98960657"
                        zFract="0.36787403"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.27397024"
                        xFract="0.98529413"
                        y3="6.39077072"
                        yFract="0.4985448"
                        z3="7.00004859"
                        zFract="0.36842361"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.69066841"
                        xFract="0.03845708"
                        y3="7.13852498"
                        yFract="0.5568772"
                        z3="6.99964028"
                        zFract="0.36840212"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.49686126"
                        xFract="0.98362992"
                        y3="8.55154662"
                        yFract="0.66710719"
                        z3="7.01512756"
                        zFract="0.36921724"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.92660815"
                        xFract="0.03856823"
                        y3="9.27638577"
                        yFract="0.72365198"
                        z3="7.01778262"
                        zFract="0.36935698"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.74405743"
                        xFract="0.98466561"
                        y3="10.68520104"
                        yFract="0.83355383"
                        z3="7.02428328"
                        zFract="0.36969912"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.17916646"
                        xFract="0.04018883"
                        y3="11.40433195"
                        yFract="0.88965332"
                        z3="7.0230574"
                        zFract="0.3696346"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2676006"
                        xFract="0.15256882"
                        y3="0.01608599"
                        yFract="0.00125487"
                        z3="7.01637168"
                        zFract="0.36928272"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.51389703"
                        xFract="0.20942001"
                        y3="0.71720104"
                        yFract="0.05594894"
                        z3="7.01031239"
                        zFract="0.36896381"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.54898782"
                        xFract="0.1560664"
                        y3="2.14584386"
                        yFract="0.16739754"
                        z3="6.99730423"
                        zFract="0.36827917"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.81179788"
                        xFract="0.21388124"
                        y3="2.85085558"
                        yFract="0.22239559"
                        z3="6.98366926"
                        zFract="0.36756154"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.81283786"
                        xFract="0.15773288"
                        y3="4.29217163"
                        yFract="0.33483283"
                        z3="6.97420954"
                        zFract="0.36706366"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.92866799"
                        xFract="0.14760266"
                        y3="6.48456163"
                        yFract="0.50586144"
                        z3="6.97754423"
                        zFract="0.36723917"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.17434673"
                        xFract="0.20378081"
                        y3="7.20186201"
                        yFract="0.56181813"
                        z3="6.97672989"
                        zFract="0.36719631"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.16767025"
                        xFract="0.14873436"
                        y3="8.60156231"
                        yFract="0.67100892"
                        z3="7.0035653"
                        zFract="0.3686087"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.39682004"
                        xFract="0.20418093"
                        y3="9.30898974"
                        yFract="0.72619542"
                        z3="7.00965613"
                        zFract="0.36892927"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.41469264"
                        xFract="0.15048512"
                        y3="10.71658299"
                        yFract="0.83600194"
                        z3="7.02121345"
                        zFract="0.36953755"/>
                  <atom elementType="C"
                        id="a23"
                        x3="9.65345259"
                        xFract="0.20688333"
                        y3="11.41625784"
                        yFract="0.89058366"
                        z3="7.02132346"
                        zFract="0.36954334"/>
                  <atom elementType="C"
                        id="a24"
                        x3="12.1311288"
                        xFract="0.32043556"
                        y3="12.79650104"
                        yFract="0.9982566"
                        z3="7.01615964"
                        zFract="0.36927156"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.97710502"
                        xFract="0.37821355"
                        y3="0.65612448"
                        yFract="0.05118435"
                        z3="7.01165303"
                        zFract="0.36903437"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.03766816"
                        xFract="0.32715279"
                        y3="2.0701033"
                        yFract="0.16148901"
                        z3="6.99097362"
                        zFract="0.36794598"/>
                  <atom elementType="C"
                        id="a27"
                        x3="9.58892068"
                        xFract="0.36736216"
                        y3="7.19017738"
                        yFract="0.56090661"
                        z3="6.97488537"
                        zFract="0.36709923"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.61713871"
                        xFract="0.31436512"
                        y3="8.5977746"
                        yFract="0.67071344"
                        z3="6.9987488"
                        zFract="0.3683552"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.85841751"
                        xFract="0.37185227"
                        y3="9.2738943"
                        yFract="0.72345762"
                        z3="7.00925542"
                        zFract="0.36890818"/>
                  <atom elementType="C"
                        id="a30"
                        x3="10.87570246"
                        xFract="0.31780155"
                        y3="10.6895688"
                        yFract="0.83389456"
                        z3="7.02013368"
                        zFract="0.36948072"/>
                  <atom elementType="C"
                        id="a31"
                        x3="12.11618788"
                        xFract="0.37488457"
                        y3="11.37467529"
                        yFract="0.8873398"
                        z3="7.02200898"
                        zFract="0.36957942"/>
                  <atom elementType="C"
                        id="a32"
                        x3="14.59009566"
                        xFract="0.48900929"
                        y3="12.73371406"
                        yFract="0.99335858"
                        z3="7.01906227"
                        zFract="0.36942433"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.4398033"
                        xFract="0.54746891"
                        y3="0.58232508"
                        yFract="0.04542725"
                        z3="7.01769028"
                        zFract="0.36935212"/>
                  <atom elementType="C"
                        id="a34"
                        x3="8.47112715"
                        xFract="0.49524899"
                        y3="1.97537816"
                        yFract="0.15409949"
                        z3="7.00225145"
                        zFract="0.36853955"/>
                  <atom elementType="C"
                        id="a35"
                        x3="12.02010506"
                        xFract="0.53521852"
                        y3="7.09766143"
                        yFract="0.55368943"
                        z3="6.99748853"
                        zFract="0.36828887"/>
                  <atom elementType="C"
                        id="a36"
                        x3="12.0692938"
                        xFract="0.48297661"
                        y3="8.52222119"
                        yFract="0.66481951"
                        z3="7.00646432"
                        zFract="0.36876128"/>
                  <atom elementType="C"
                        id="a37"
                        x3="13.31648131"
                        xFract="0.54044534"
                        y3="9.20904733"
                        yFract="0.7183989"
                        z3="7.01579845"
                        zFract="0.36925255"/>
                  <atom elementType="C"
                        id="a38"
                        x3="13.33081461"
                        xFract="0.48593759"
                        y3="10.63132662"
                        yFract="0.82935108"
                        z3="7.0214348"
                        zFract="0.3695492"/>
                  <atom elementType="C"
                        id="a39"
                        x3="14.57355384"
                        xFract="0.54301422"
                        y3="11.32050065"
                        yFract="0.88311363"
                        z3="7.02365267"
                        zFract="0.36966593"/>
                  <atom elementType="C"
                        id="a40"
                        x3="17.06161175"
                        xFract="0.65685202"
                        y3="12.71140414"
                        yFract="0.99161818"
                        z3="7.02208289"
                        zFract="0.36958331"/>
                  <atom elementType="C"
                        id="a41"
                        x3="10.87477187"
                        xFract="0.71013942"
                        y3="0.6293168"
                        yFract="0.04909308"
                        z3="7.01748166"
                        zFract="0.36934114"/>
                  <atom elementType="C"
                        id="a42"
                        x3="10.84646643"
                        xFract="0.65335023"
                        y3="2.03623449"
                        yFract="0.1588469"
                        z3="7.00926207"
                        zFract="0.36890853"/>
                  <atom elementType="C"
                        id="a43"
                        x3="12.09002709"
                        xFract="0.7088797"
                        y3="2.76649691"
                        yFract="0.21581476"
                        z3="7.01060499"
                        zFract="0.36897921"/>
                  <atom elementType="C"
                        id="a44"
                        x3="13.26125337"
                        xFract="0.70400198"
                        y3="4.92017386"
                        yFract="0.38382336"
                        z3="7.01045698"
                        zFract="0.36897142"/>
                  <atom elementType="C"
                        id="a45"
                        x3="13.25971841"
                        xFract="0.64793675"
                        y3="6.35489871"
                        yFract="0.49574642"
                        z3="7.00646432"
                        zFract="0.36876128"/>
                  <atom elementType="C"
                        id="a46"
                        x3="14.51395963"
                        xFract="0.7051112"
                        y3="7.0614869"
                        yFract="0.55086745"
                        z3="7.0114674"
                        zFract="0.3690246"/>
                  <atom elementType="C"
                        id="a47"
                        x3="14.54153134"
                        xFract="0.65142673"
                        y3="8.48558877"
                        yFract="0.66196181"
                        z3="7.01619308"
                        zFract="0.36927332"/>
                  <atom elementType="C"
                        id="a48"
                        x3="15.78535266"
                        xFract="0.70802038"
                        y3="9.18901954"
                        yFract="0.71683653"
                        z3="7.02069171"
                        zFract="0.36951009"/>
                  <atom elementType="C"
                        id="a49"
                        x3="15.79979047"
                        xFract="0.65368575"
                        y3="10.60704143"
                        yFract="0.82745659"
                        z3="7.02404312"
                        zFract="0.36968648"/>
                  <atom elementType="C"
                        id="a50"
                        x3="17.04076871"
                        xFract="0.71014754"
                        y3="11.30892843"
                        yFract="0.88221088"
                        z3="7.02514227"
                        zFract="0.36974433"/>
                  <atom elementType="C"
                        id="a51"
                        x3="19.52014381"
                        xFract="0.82043413"
                        y3="12.7758377"
                        yFract="0.99664465"
                        z3="7.01935658"
                        zFract="0.36943982"/>
                  <atom elementType="C"
                        id="a52"
                        x3="13.35100363"
                        xFract="0.87558747"
                        y3="0.67656875"
                        yFract="0.05277921"
                        z3="7.01618624"
                        zFract="0.36927296"/>
                  <atom elementType="C"
                        id="a53"
                        x3="13.34168626"
                        xFract="0.8199029"
                        y3="2.08805482"
                        yFract="0.16288941"
                        z3="7.0122407"
                        zFract="0.3690653"/>
                  <atom elementType="C"
                        id="a54"
                        x3="14.5746272"
                        xFract="0.87463266"
                        y3="2.82042607"
                        yFract="0.22002178"
                        z3="7.01000801"
                        zFract="0.36894779"/>
                  <atom elementType="C"
                        id="a55"
                        x3="14.54289349"
                        xFract="0.81711053"
                        y3="4.24019671"
                        yFract="0.33077826"
                        z3="7.01043912"
                        zFract="0.36897048"/>
                  <atom elementType="C"
                        id="a56"
                        x3="15.79794985"
                        xFract="0.87425161"
                        y3="4.94905229"
                        yFract="0.38607617"
                        z3="7.00745726"
                        zFract="0.36881354"/>
                  <atom elementType="C"
                        id="a57"
                        x3="15.77392113"
                        xFract="0.81733303"
                        y3="6.36669475"
                        yFract="0.49666663"
                        z3="7.01046667"
                        zFract="0.36897193"/>
                  <atom elementType="C"
                        id="a58"
                        x3="17.02033131"
                        xFract="0.87381177"
                        y3="7.07755558"
                        yFract="0.55212097"
                        z3="7.01120596"
                        zFract="0.36901084"/>
                  <atom elementType="C"
                        id="a59"
                        x3="17.02526946"
                        xFract="0.81877032"
                        y3="8.49724482"
                        yFract="0.6628711"
                        z3="7.01835205"
                        zFract="0.36938695"/>
                  <atom elementType="C"
                        id="a60"
                        x3="18.26094106"
                        xFract="0.87393072"
                        y3="9.22330509"
                        yFract="0.71951115"
                        z3="7.0210928"
                        zFract="0.3695312"/>
                  <atom elementType="C"
                        id="a61"
                        x3="18.27708397"
                        xFract="0.82001828"
                        y3="10.63345634"
                        yFract="0.82951722"
                        z3="7.0248681"
                        zFract="0.3697299"/>
                  <atom elementType="C"
                        id="a62"
                        x3="19.50552779"
                        xFract="0.87452256"
                        y3="11.36381913"
                        yFract="0.88649291"
                        z3="7.02429335"
                        zFract="0.36969965"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.37400583"
                        xFract="0.31390423"
                        y3="6.45642144"
                        yFract="0.50366622"
                        z3="6.95412787"
                        zFract="0.36600673"/>
                  <atom elementType="C"
                        id="a64"
                        x3="6.02383827"
                        xFract="0.20854919"
                        y3="5.08687261"
                        yFract="0.39682755"
                        z3="6.95953698"
                        zFract="0.36629142"/>
                  <atom elementType="C"
                        id="a65"
                        x3="12.03740578"
                        xFract="0.65057542"
                        y3="4.1701417"
                        yFract="0.32531326"
                        z3="7.01034507"
                        zFract="0.36896553"/>
                  <atom elementType="N"
                        id="a66"
                        x3="7.28187744"
                        xFract="0.38850222"
                        y3="2.65227878"
                        yFract="0.20690459"
                        z3="6.97707778"
                        zFract="0.36721462"/>
                  <atom elementType="N"
                        id="a67"
                        x3="10.79107664"
                        xFract="0.47633595"
                        y3="6.47853536"
                        yFract="0.50539133"
                        z3="6.97973892"
                        zFract="0.36735468"/>
                  <atom elementType="N"
                        id="a68"
                        x3="9.65071031"
                        xFract="0.54597547"
                        y3="2.7179659"
                        yFract="0.21202885"
                        z3="6.99952951"
                        zFract="0.36839629"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="10.2316342"
                        xFract="0.50618361"
                        y3="4.74432732"
                        yFract="0.37010555"
                        z3="6.98939852"
                        zFract="0.36786308"/>
                  <atom elementType="Ir"
                        id="a70"
                        x3="7.90458726"
                        xFract="0.35908416"
                        y3="4.48505519"
                        yFract="0.3498797"
                        z3="6.93955734"
                        zFract="0.36523986"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a58" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a60" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a62" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a66" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a67" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a34 a68" order="S"/>
                  <bond atomRefs2="a35 a67" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a68" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a65" order="S"/>
                  <bond atomRefs2="a43 a53" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a51 a62" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="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">-23.8393 -22.8649 -22.4170 -22.0542 -21.6467 -21.5270 -21.4900 -21.2122 -20.9134 -20.4295 -20.3647 -20.1529 -20.0478 -19.9892 -19.8917 -19.8136 -19.6209 -19.3385 -19.0778 -18.6273 -18.2072 -18.1093 -17.9792 -17.8831 -17.8579 -17.7921 -17.7688 -17.6467 -17.5416 -17.2470 -17.2012 -16.9543 -16.5694 -16.0458 -15.8835 -15.8051 -15.6229 -15.4693 -15.3263 -14.8021 -14.6352 -14.5847 -14.3841 -14.3162 -14.2295 -14.1453 -14.1029 -13.9774 -13.9533 -13.5245 -13.3006 -13.1816 -13.1228 -12.7348 -12.6303 -12.5472 -12.3100 -11.7847 -11.6025 -11.5711 -11.5058 -11.1316 -11.0180 -10.8922 -10.8705 -10.7898 -10.7523 -10.7135 -10.6920 -10.6257 -10.6128 -10.5444 -10.5233 -10.4702 -10.1187 -10.0262 -9.9402 -9.8591 -9.7452 -9.6796 -9.6071 -9.5356 -9.4409 -9.4156 -9.3148 -9.2819 -9.2435 -9.1401 -9.0453 -8.9641 -8.8565 -8.7727 -8.7004 -8.6289 -8.5557 -8.5512 -8.5361 -8.4105 -8.3787 -8.2311 -8.1547 -8.1489 -8.1049 -8.0971 -7.9361 -7.8240 -7.7852 -7.5793 -7.5661 -7.5599 -7.4647 -7.3377 -7.3168 -7.2275 -7.1619 -7.0410 -7.0151 -6.9125 -6.6826 -6.6311 -6.2949 -6.1881 -6.0053 -5.8542 -5.8104 -5.7523 -5.6622 -5.5078 -5.4637 -5.4031 -5.3932 -5.3722 -5.3233 -5.2549 -5.2069 -5.1582 -5.0555 -4.9508 -4.6002 -4.4990 -4.2811 -4.0630 -4.0205 -3.5885 -3.5576 -3.3273 -2.9258 -2.6609 -2.3601 -1.6656 -1.2374 -1.2176 -0.9020 -0.8698 -0.7874 -0.3715 -0.2774 -0.2668 -0.2420 -0.2145 -0.1878 -0.1070 -0.0933 0.1898 0.5347 0.6327 0.7974 1.3318 1.3764 1.4197 1.4505 1.4989 1.5890 1.6710 1.7065 1.8355 1.8668 2.0007 2.0422 2.1665 2.2310 2.2440 2.2704 2.3000 2.3273 2.5754 2.5867 2.5952 2.6037 2.6119 2.6274 2.6690 2.7544 2.9189 3.1447 3.1652 3.2115 3.2162 3.2321 3.2594 3.2623 3.2790 3.3881 3.4022 3.5322 3.6089 3.6210 3.6420 3.6505 3.6647 3.7177 3.7802 3.8610 3.8831 3.9463 4.0272 4.0423 4.0521 4.0612 4.0707 4.0823 4.1049 4.1222 4.1368 4.1440 4.1546 4.1661 4.1856 -23.8391 -22.8638 -22.4328 -22.0080 -21.7938 -21.4684 -21.3326 -21.1490 -20.9578 -20.6797 -20.5537 -20.2229 -20.0325 -19.9671 -19.6823 -19.6118 -19.2799 -19.1577 -19.0139 -18.8578 -18.7431 -18.4958 -18.3676 -17.9681 -17.7614 -17.7255 -17.5231 -17.3481 -17.2506 -17.0865 -17.0056 -16.9247 -16.5361 -16.2675 -15.9054 -15.7876 -15.6126 -15.3531 -15.2324 -15.1815 -15.0754 -14.7693 -14.7137 -14.5165 -14.2851 -13.9654 -13.7870 -13.6361 -13.5649 -13.3708 -13.3056 -13.0573 -12.9163 -12.7455 -12.6252 -12.3758 -12.1793 -11.9209 -11.9019 -11.7726 -11.7202 -11.5025 -11.4418 -11.1860 -10.9783 -10.8908 -10.7476 -10.6550 -10.5370 -10.5182 -10.4249 -10.1912 -10.1356 -10.1322 -10.0446 -9.9671 -9.9251 -9.8228 -9.7761 -9.6583 -9.6096 -9.5515 -9.4538 -9.3977 -9.2959 -9.2263 -9.1690 -9.1552 -9.0881 -9.0554 -8.9935 -8.8828 -8.8759 -8.8420 -8.6823 -8.6691 -8.6059 -8.4749 -8.3381 -8.3150 -8.1883 -8.1341 -8.0571 -7.8968 -7.8700 -7.8181 -7.7573 -7.6136 -7.5282 -7.4621 -7.3660 -7.3146 -7.2032 -7.1396 -6.9439 -6.9042 -6.7675 -6.6974 -6.5707 -6.5676 -6.4917 -6.4164 -6.3645 -6.1667 -6.1483 -6.0143 -5.9283 -5.7231 -5.6444 -5.3738 -5.3397 -5.2075 -5.1445 -5.0846 -4.9580 -4.9398 -4.8048 -4.6997 -4.5906 -4.4484 -4.2787 -4.0402 -4.0135 -3.8938 -3.6261 -3.5830 -2.9431 -2.6007 -1.8705 -1.6379 -1.3404 -1.2699 -1.1188 -1.0574 -0.9239 -0.7328 -0.6554 -0.4625 -0.2410 -0.0238 0.1872 0.2028 0.4320 0.6040 0.7229 0.8521 0.9324 0.9860 1.0014 1.2475 1.2548 1.4271 1.5468 1.7274 1.7876 1.8433 1.8546 1.9493 2.0298 2.0685 2.0978 2.2154 2.2451 2.3642 2.3885 2.4112 2.4364 2.5538 2.5710 2.6597 2.7801 2.9075 2.9858 2.9978 3.0150 3.0702 3.0890 3.1763 3.2279 3.2635 3.2706 3.3034 3.3278 3.3681 3.3938 3.4066 3.4650 3.5744 3.6051 3.6117 3.6398 3.6731 3.7210 3.8283 3.8870 3.9430 3.9940 4.0400 4.0880 4.1247 4.1337 4.1885 4.2284 4.2479 4.2708 4.3218 4.3499 4.4484 -23.8391 -22.8663 -22.4176 -22.0259 -21.7837 -21.5408 -21.3439 -21.0870 -20.8568 -20.6234 -20.5232 -20.3170 -20.1618 -20.0223 -19.8449 -19.4417 -19.3523 -19.1761 -18.8708 -18.6670 -18.6090 -18.4465 -18.2430 -18.1161 -18.0173 -17.7767 -17.6852 -17.4724 -17.2857 -17.1797 -16.9199 -16.7253 -16.4854 -16.1532 -15.8508 -15.7413 -15.5536 -15.4708 -15.2044 -15.0421 -14.9603 -14.9040 -14.7333 -14.5537 -14.3782 -14.0197 -13.9261 -13.7944 -13.7007 -13.2977 -13.1869 -12.9631 -12.8610 -12.8351 -12.6328 -12.2744 -12.0780 -11.8736 -11.7417 -11.6412 -11.5443 -11.4749 -11.4226 -11.3524 -11.2379 -11.0993 -10.8577 -10.7163 -10.6391 -10.5354 -10.3277 -10.2095 -10.1171 -10.1013 -10.0066 -9.8583 -9.8208 -9.8130 -9.7894 -9.7222 -9.6531 -9.5576 -9.4522 -9.3932 -9.2719 -9.2433 -9.1718 -9.0996 -9.0561 -9.0270 -8.9766 -8.9279 -8.8813 -8.7505 -8.7262 -8.6437 -8.5401 -8.4523 -8.2808 -8.2274 -8.2157 -8.1200 -8.0552 -8.0330 -7.9904 -7.8319 -7.7601 -7.7288 -7.6668 -7.5496 -7.3538 -7.3250 -7.1310 -7.0165 -7.0028 -6.8931 -6.8445 -6.7755 -6.5542 -6.5336 -6.3229 -6.2708 -6.2267 -6.1727 -6.0989 -6.0149 -5.8720 -5.8023 -5.5790 -5.4992 -5.3584 -5.3282 -5.2524 -5.1108 -4.9893 -4.9522 -4.7972 -4.6917 -4.5365 -4.3499 -4.2727 -4.1321 -4.0272 -3.8088 -3.5967 -3.5766 -3.0199 -2.5265 -2.0367 -1.4778 -1.2475 -1.2398 -1.0987 -0.9968 -0.9021 -0.8298 -0.6914 -0.4662 -0.2148 -0.1491 -0.0067 0.1785 0.4466 0.5754 0.7027 0.8458 1.0229 1.0333 1.1092 1.2972 1.3456 1.3621 1.5759 1.6751 1.7892 1.8734 1.8923 1.9308 2.0257 2.0751 2.0951 2.1949 2.2857 2.3898 2.3967 2.4317 2.4789 2.5224 2.5460 2.6519 2.7758 2.8869 2.9622 2.9983 3.0080 3.0353 3.0531 3.1530 3.1941 3.2380 3.2956 3.3079 3.3148 3.3452 3.3640 3.3884 3.4585 3.5574 3.6121 3.6207 3.6419 3.6534 3.6964 3.8547 3.8863 3.9269 3.9647 3.9955 4.0511 4.0741 4.1030 4.1409 4.2138 4.2234 4.2414 4.3457 4.3602 4.4273 -23.8390 -22.8664 -22.4252 -22.0024 -21.7963 -21.5518 -21.2758 -21.0818 -20.9697 -20.7097 -20.5165 -20.2811 -20.0555 -19.9725 -19.7491 -19.4786 -19.3500 -19.1459 -19.0072 -18.7676 -18.6819 -18.5864 -18.2718 -18.0307 -17.8401 -17.7206 -17.6187 -17.4450 -17.2830 -17.0491 -16.9314 -16.7111 -16.5840 -16.2725 -15.8864 -15.7588 -15.6009 -15.4098 -15.2229 -15.1459 -15.0445 -14.9601 -14.7215 -14.5181 -14.2483 -13.9500 -13.8676 -13.6526 -13.5451 -13.3975 -13.1401 -12.9594 -12.9066 -12.8595 -12.6007 -12.3139 -12.1523 -12.0731 -11.8565 -11.7692 -11.6882 -11.5535 -11.3832 -11.3180 -11.0647 -10.9142 -10.7251 -10.6190 -10.5214 -10.4570 -10.4067 -10.2008 -10.1495 -10.0864 -10.0386 -9.9426 -9.8751 -9.7977 -9.7637 -9.7148 -9.6719 -9.5430 -9.4665 -9.3607 -9.2965 -9.2837 -9.2217 -9.1362 -9.0733 -8.9844 -8.9719 -8.9284 -8.8436 -8.8374 -8.7408 -8.6202 -8.6069 -8.4811 -8.3474 -8.3270 -8.1917 -8.1597 -8.0693 -7.9568 -7.9451 -7.7199 -7.6501 -7.6369 -7.5557 -7.4297 -7.3654 -7.2998 -7.2017 -7.0964 -7.0139 -6.8820 -6.8648 -6.7335 -6.5810 -6.5608 -6.4147 -6.3021 -6.2872 -6.1980 -6.1789 -6.0119 -5.9638 -5.7720 -5.6311 -5.4876 -5.3310 -5.2618 -5.2153 -5.0881 -4.9492 -4.8640 -4.7607 -4.6621 -4.5582 -4.3754 -4.2847 -4.0831 -4.0194 -3.8675 -3.6181 -3.5857 -3.0380 -2.5610 -1.9682 -1.5142 -1.3122 -1.2650 -1.1049 -1.0196 -0.8966 -0.7777 -0.6422 -0.4511 -0.2393 -0.1686 0.0814 0.1827 0.3686 0.7004 0.7173 0.8237 0.9644 1.0049 1.1575 1.2570 1.2831 1.3970 1.5341 1.7316 1.7857 1.8391 1.8494 1.9453 1.9910 2.0756 2.0983 2.2421 2.2723 2.3911 2.4057 2.4386 2.4582 2.5480 2.5646 2.6683 2.7660 2.8670 2.9354 2.9978 3.0150 3.0226 3.0694 3.1625 3.2158 3.2656 3.2906 3.3106 3.3303 3.3446 3.3836 3.4002 3.4448 3.5437 3.5986 3.6159 3.6341 3.6837 3.7044 3.8127 3.8845 3.9634 4.0153 4.0328 4.0937 4.1325 4.2043 4.2117 4.2212 4.2655 4.2780 4.2993 4.3553 4.4308 -23.8390 -22.8657 -22.4294 -21.9817 -21.8404 -21.5440 -21.2142 -21.0767 -20.8627 -20.7781 -20.5806 -20.5107 -20.1018 -19.7948 -19.5884 -19.4227 -19.3409 -19.1508 -19.0118 -18.7741 -18.5684 -18.5455 -18.4334 -18.3151 -18.0640 -17.8461 -17.4101 -17.3119 -17.0670 -16.9997 -16.9050 -16.7165 -16.4815 -16.2221 -15.9443 -15.8676 -15.6640 -15.4562 -15.3247 -15.2405 -14.9465 -14.7322 -14.6998 -14.5718 -14.3253 -14.2150 -14.0992 -13.7693 -13.4362 -13.1334 -12.9595 -12.7668 -12.6340 -12.4912 -12.3957 -12.3783 -12.3052 -12.2695 -12.1701 -12.0680 -11.8653 -11.6384 -11.4410 -11.2972 -10.9453 -10.8619 -10.7580 -10.6053 -10.5150 -10.4604 -10.2789 -10.1782 -10.1254 -10.1136 -10.0048 -9.9623 -9.8942 -9.8296 -9.6946 -9.6448 -9.5619 -9.5194 -9.4539 -9.3734 -9.3640 -9.2722 -9.2085 -9.2047 -9.1656 -9.0588 -8.9905 -8.9357 -8.7855 -8.7523 -8.6789 -8.6107 -8.5555 -8.5116 -8.3874 -8.3340 -8.2976 -8.1808 -8.1030 -8.0833 -8.0166 -7.8188 -7.6147 -7.5817 -7.5324 -7.3470 -7.2957 -7.2052 -7.1027 -7.0096 -6.9924 -6.8596 -6.7624 -6.7472 -6.5858 -6.5818 -6.3986 -6.3230 -6.2683 -6.1979 -6.1431 -6.0434 -6.0311 -6.0025 -5.9611 -5.6497 -5.3397 -5.0957 -5.0617 -4.9506 -4.9263 -4.8277 -4.7687 -4.5470 -4.4503 -4.3691 -4.2771 -4.1626 -4.0182 -3.9958 -3.7343 -3.5854 -2.9995 -2.5498 -1.7817 -1.5297 -1.3906 -1.2728 -1.1341 -1.0908 -0.9844 -0.8863 -0.6903 -0.4506 -0.0864 -0.0244 0.0553 0.1806 0.4359 0.5459 0.8155 0.8407 0.9036 1.0697 1.1723 1.2803 1.5013 1.6223 1.6511 1.6929 1.7317 1.7994 1.8767 1.8832 1.9641 1.9788 1.9963 2.0237 2.0419 2.2308 2.5259 2.5663 2.5766 2.5986 2.6362 2.6796 2.7332 2.7352 2.8278 2.8958 2.9114 2.9442 2.9600 3.0151 3.0392 3.1775 3.2625 3.4078 3.4267 3.4621 3.4815 3.5179 3.5617 3.5891 3.5967 3.7569 3.7955 3.8038 3.8100 3.8196 3.8311 3.8418 3.8962 3.9353 3.9504 4.0579 4.1497 4.2495 4.3370 4.3458 4.3560 4.3863 4.4142 4.4364</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 0.91843 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.97014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99975 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">-23.8526 -22.8655 -22.4284 -22.0554 -21.6475 -21.5283 -21.4916 -21.2157 -20.9150 -20.4329 -20.3674 -20.1554 -20.0488 -19.9918 -19.8928 -19.8166 -19.6234 -19.3437 -19.0793 -18.6338 -18.2125 -18.1122 -17.9823 -17.8873 -17.8591 -17.7932 -17.7682 -17.6482 -17.5445 -17.2494 -17.2028 -16.9599 -16.5761 -16.0473 -15.8879 -15.8080 -15.6262 -15.4728 -15.3316 -14.8060 -14.6387 -14.5875 -14.3835 -14.3178 -14.2324 -14.1470 -14.1043 -13.9802 -13.9604 -13.5277 -13.3033 -13.1847 -13.1254 -12.7351 -12.6328 -12.5487 -12.3166 -11.7838 -11.6064 -11.5678 -11.5071 -11.1287 -11.0218 -10.8902 -10.8711 -10.7906 -10.7534 -10.7126 -10.6907 -10.6262 -10.6141 -10.5539 -10.5255 -10.4659 -10.1150 -10.0293 -9.9376 -9.8504 -9.7450 -9.6824 -9.6071 -9.5377 -9.4395 -9.3895 -9.3053 -9.2825 -9.2440 -9.1384 -9.0404 -8.9596 -8.8570 -8.7715 -8.6985 -8.6205 -8.5459 -8.5227 -8.5055 -8.4080 -8.3806 -8.2317 -8.1547 -8.1487 -8.0974 -8.0907 -7.8761 -7.8227 -7.7836 -7.5660 -7.5611 -7.5439 -7.4677 -7.3403 -7.3055 -7.1864 -7.1577 -7.0263 -7.0012 -6.8934 -6.6227 -6.6121 -6.1611 -6.0466 -5.9540 -5.7991 -5.7114 -5.6608 -5.5497 -5.4789 -5.4580 -5.3987 -5.3889 -5.3691 -5.3148 -5.2440 -5.1950 -5.1034 -5.0535 -4.1196 -4.1175 -3.9115 -3.6314 -3.4647 -3.1791 -3.0960 -2.9387 -2.8443 -2.4072 -2.3011 -2.1787 -1.5307 -1.1415 -0.8937 -0.8696 -0.7729 -0.6505 -0.3723 -0.2798 -0.2414 -0.2264 -0.2053 -0.1751 -0.0961 -0.0762 0.5631 0.5993 0.7025 0.8174 1.3377 1.3768 1.4207 1.4515 1.4995 1.6190 1.6827 1.7329 1.8704 1.8843 2.0374 2.0574 2.1734 2.2319 2.2444 2.2710 2.3015 2.3301 2.5857 2.5941 2.6018 2.6145 2.6309 2.6490 2.6855 2.7612 2.9394 3.1493 3.1950 3.2161 3.2365 3.2413 3.2616 3.2864 3.3285 3.4019 3.4235 3.5524 3.6141 3.6223 3.6459 3.6504 3.6700 3.7222 3.8422 3.8579 3.9126 3.9580 4.0294 4.0538 4.0634 4.0723 4.0791 4.0838 4.1046 4.1312 4.1404 4.1478 4.1573 4.1724 4.1990 -23.8525 -22.8644 -22.4435 -22.0097 -21.7954 -21.4697 -21.3344 -21.1514 -20.9598 -20.6812 -20.5566 -20.2249 -20.0349 -19.9706 -19.6841 -19.6145 -19.2835 -19.1621 -19.0178 -18.8599 -18.7458 -18.4984 -18.3693 -17.9712 -17.7645 -17.7270 -17.5260 -17.3535 -17.2522 -17.0892 -17.0097 -16.9278 -16.5399 -16.2703 -15.9124 -15.7897 -15.6155 -15.3544 -15.2340 -15.1840 -15.0796 -14.7721 -14.7166 -14.5198 -14.2899 -13.9709 -13.7896 -13.6390 -13.5669 -13.3723 -13.3086 -13.0613 -12.9171 -12.7492 -12.6271 -12.3784 -12.1811 -11.9223 -11.8996 -11.7739 -11.7215 -11.5051 -11.4403 -11.1883 -10.9762 -10.8891 -10.7499 -10.6553 -10.5368 -10.5279 -10.4262 -10.1897 -10.1336 -10.1305 -10.0439 -9.9633 -9.9223 -9.8217 -9.7751 -9.6508 -9.6112 -9.5501 -9.4536 -9.3985 -9.2877 -9.2255 -9.1690 -9.1288 -9.0847 -9.0492 -8.9884 -8.8811 -8.8687 -8.8432 -8.6808 -8.6632 -8.6009 -8.4564 -8.3331 -8.3124 -8.1702 -8.1139 -8.0346 -7.8829 -7.8683 -7.7984 -7.7532 -7.5994 -7.5270 -7.4536 -7.3342 -7.3126 -7.1935 -7.1378 -6.9398 -6.8840 -6.7483 -6.6393 -6.5442 -6.5406 -6.4692 -6.3420 -6.2812 -6.1322 -6.1219 -5.9738 -5.8214 -5.6750 -5.4358 -5.3613 -5.3114 -5.1578 -5.0963 -5.0518 -4.9241 -4.7292 -4.6657 -4.2851 -4.1097 -4.0042 -3.7284 -3.6325 -3.3429 -3.1711 -3.0064 -2.6545 -2.3014 -2.2283 -1.8417 -1.5840 -1.2876 -1.1032 -1.0336 -0.9134 -0.6952 -0.6771 -0.6212 -0.4528 -0.2340 0.0014 0.2023 0.4469 0.5983 0.6209 0.7610 0.8655 0.9598 1.0011 1.0072 1.2581 1.2905 1.4534 1.5610 1.7367 1.7974 1.8469 1.8665 1.9611 2.0399 2.0698 2.1090 2.2204 2.2640 2.3729 2.3983 2.4220 2.4450 2.5700 2.5967 2.6627 2.7942 2.9154 2.9945 3.0081 3.0287 3.0817 3.0994 3.1833 3.2381 3.2640 3.2851 3.3150 3.3416 3.3792 3.4180 3.4294 3.4705 3.5891 3.6151 3.6208 3.6476 3.7096 3.7726 3.8503 3.9042 3.9681 4.0049 4.0457 4.0985 4.1341 4.1415 4.2005 4.2381 4.2516 4.2774 4.3476 4.3589 4.4534 -23.8525 -22.8668 -22.4289 -22.0274 -21.7849 -21.5418 -21.3464 -21.0887 -20.8585 -20.6256 -20.5257 -20.3202 -20.1629 -20.0271 -19.8478 -19.4432 -19.3539 -19.1807 -18.8738 -18.6690 -18.6120 -18.4492 -18.2470 -18.1203 -18.0203 -17.7796 -17.6888 -17.4756 -17.2889 -17.1796 -16.9200 -16.7289 -16.4913 -16.1555 -15.8575 -15.7446 -15.5570 -15.4714 -15.2105 -15.0449 -14.9642 -14.9077 -14.7364 -14.5553 -14.3817 -14.0220 -13.9274 -13.7978 -13.7013 -13.3014 -13.1891 -12.9658 -12.8634 -12.8364 -12.6348 -12.2793 -12.0827 -11.8758 -11.7413 -11.6435 -11.5415 -11.4755 -11.4241 -11.3538 -11.2392 -11.1003 -10.8605 -10.7135 -10.6395 -10.5443 -10.3276 -10.1945 -10.1169 -10.1008 -10.0082 -9.8564 -9.8201 -9.8144 -9.7910 -9.7087 -9.6497 -9.5589 -9.4406 -9.3924 -9.2715 -9.2412 -9.1705 -9.0936 -9.0542 -9.0269 -8.9750 -8.9257 -8.8704 -8.7287 -8.7205 -8.6266 -8.5403 -8.4424 -8.2745 -8.2184 -8.2145 -8.1205 -8.0346 -8.0291 -7.9875 -7.8282 -7.7489 -7.7265 -7.6512 -7.5343 -7.2957 -7.2860 -7.1238 -6.9955 -6.9799 -6.8670 -6.8295 -6.7754 -6.5171 -6.5011 -6.2657 -6.2580 -6.2079 -6.1201 -6.0532 -5.8680 -5.8301 -5.6574 -5.5684 -5.4341 -5.3565 -5.2507 -5.2319 -5.0723 -4.9623 -4.6565 -4.5910 -4.2672 -4.1115 -3.9515 -3.7182 -3.6321 -3.2879 -3.1760 -3.0841 -2.6420 -2.3017 -2.2642 -1.9551 -1.4206 -1.1739 -1.0665 -0.9796 -0.8682 -0.8163 -0.6839 -0.6519 -0.4342 -0.2080 -0.1414 0.0269 0.4512 0.5844 0.5903 0.7243 0.8575 1.0248 1.0463 1.1348 1.3116 1.3575 1.3861 1.5959 1.6825 1.7996 1.8859 1.9096 1.9350 2.0396 2.0765 2.1049 2.2040 2.2913 2.3998 2.4071 2.4432 2.5028 2.5574 2.5675 2.6571 2.7920 2.8959 2.9844 3.0068 3.0198 3.0595 3.0649 3.1714 3.2014 3.2408 3.3137 3.3147 3.3365 3.3477 3.3775 3.3958 3.4624 3.6003 3.6225 3.6344 3.6544 3.6753 3.7071 3.8750 3.9043 3.9483 3.9729 4.0086 4.0559 4.0762 4.1134 4.1481 4.2284 4.2338 4.2491 4.3553 4.3781 4.4315 -23.8524 -22.8669 -22.4363 -22.0037 -21.7979 -21.5538 -21.2770 -21.0842 -20.9713 -20.7117 -20.5187 -20.2844 -20.0578 -19.9734 -19.7546 -19.4804 -19.3522 -19.1509 -19.0108 -18.7693 -18.6850 -18.5889 -18.2754 -18.0312 -17.8431 -17.7252 -17.6193 -17.4499 -17.2870 -17.0512 -16.9326 -16.7138 -16.5887 -16.2768 -15.8934 -15.7616 -15.6040 -15.4114 -15.2266 -15.1488 -15.0459 -14.9615 -14.7251 -14.5217 -14.2522 -13.9538 -13.8696 -13.6569 -13.5469 -13.3994 -13.1443 -12.9613 -12.9091 -12.8609 -12.6041 -12.3157 -12.1531 -12.0751 -11.8578 -11.7709 -11.6883 -11.5538 -11.3832 -11.3185 -11.0675 -10.9152 -10.7269 -10.6192 -10.5309 -10.4577 -10.4045 -10.1946 -10.1489 -10.0837 -10.0374 -9.9420 -9.8766 -9.7985 -9.7626 -9.7098 -9.6630 -9.5276 -9.4648 -9.3583 -9.2896 -9.2791 -9.2199 -9.1332 -9.0715 -8.9763 -8.9699 -8.9241 -8.8435 -8.8402 -8.7389 -8.6190 -8.6033 -8.4525 -8.3415 -8.3094 -8.1817 -8.1506 -8.0674 -7.9500 -7.9384 -7.7121 -7.6354 -7.5957 -7.5297 -7.4046 -7.3643 -7.2915 -7.1763 -7.0956 -6.9887 -6.8785 -6.8494 -6.6831 -6.5488 -6.5168 -6.3850 -6.2964 -6.2679 -6.1712 -6.0280 -5.9785 -5.9037 -5.6750 -5.5720 -5.4279 -5.3173 -5.2309 -5.0562 -5.0297 -4.7971 -4.7377 -4.6184 -4.2227 -4.1178 -3.9589 -3.7560 -3.6340 -3.2943 -3.1777 -3.1531 -2.6927 -2.3024 -2.2202 -1.8123 -1.4764 -1.2663 -1.1021 -1.0113 -0.8931 -0.7510 -0.6814 -0.6057 -0.4388 -0.2241 -0.1515 0.0889 0.3955 0.5947 0.7187 0.7441 0.8312 0.9766 1.0167 1.1733 1.2886 1.3070 1.4153 1.5497 1.7410 1.7954 1.8453 1.8538 1.9595 2.0002 2.0779 2.1095 2.2601 2.2818 2.4010 2.4163 2.4513 2.4888 2.5664 2.5931 2.6695 2.7777 2.8725 2.9390 3.0088 3.0279 3.0427 3.0822 3.1690 3.2175 3.2663 3.3063 3.3244 3.3417 3.3515 3.3934 3.4128 3.4505 3.5824 3.6067 3.6268 3.6417 3.7157 3.7219 3.8522 3.9090 3.9796 4.0348 4.0398 4.1010 4.1412 4.2087 4.2294 4.2348 4.2707 4.2790 4.3083 4.3682 4.4434 -23.8523 -22.8663 -22.4403 -21.9833 -21.8422 -21.5455 -21.2163 -21.0782 -20.8648 -20.7796 -20.5831 -20.5129 -20.1055 -19.7990 -19.5907 -19.4236 -19.3450 -19.1540 -19.0161 -18.7759 -18.5708 -18.5487 -18.4349 -18.3171 -18.0656 -17.8523 -17.4145 -17.3161 -17.0692 -16.9997 -16.9066 -16.7225 -16.4843 -16.2235 -15.9530 -15.8688 -15.6678 -15.4598 -15.3273 -15.2441 -14.9486 -14.7343 -14.7019 -14.5743 -14.3280 -14.2189 -14.1038 -13.7740 -13.4387 -13.1381 -12.9585 -12.7689 -12.6364 -12.4948 -12.3957 -12.3798 -12.3059 -12.2708 -12.1707 -12.0684 -11.8714 -11.6408 -11.4410 -11.2991 -10.9485 -10.8628 -10.7546 -10.6056 -10.5245 -10.4562 -10.2760 -10.1789 -10.1160 -10.1108 -10.0052 -9.9655 -9.8951 -9.8307 -9.6802 -9.6378 -9.5615 -9.5161 -9.4534 -9.3738 -9.3663 -9.2675 -9.2021 -9.1925 -9.1616 -9.0587 -8.9854 -8.9287 -8.7811 -8.7525 -8.6659 -8.6109 -8.5495 -8.5117 -8.3862 -8.3173 -8.2829 -8.1781 -8.0963 -8.0702 -7.9914 -7.8162 -7.5962 -7.5493 -7.5023 -7.3363 -7.2659 -7.2043 -7.0929 -7.0050 -6.9858 -6.8234 -6.7314 -6.7022 -6.5667 -6.5654 -6.3872 -6.2943 -6.1974 -6.1867 -6.0872 -6.0110 -5.9792 -5.9085 -5.8850 -5.5931 -5.1320 -5.0475 -5.0434 -4.8323 -4.7275 -4.7028 -4.4855 -4.2710 -4.1462 -4.1100 -3.8163 -3.6339 -3.3585 -3.1734 -3.1233 -2.6458 -2.3018 -2.1777 -1.6979 -1.5107 -1.3398 -1.1098 -1.0792 -0.9678 -0.8692 -0.6909 -0.6605 -0.4284 -0.0723 -0.0120 0.0767 0.4792 0.5587 0.6056 0.8170 0.8502 0.9171 1.0973 1.1937 1.3141 1.4994 1.6248 1.6576 1.6945 1.7328 1.8100 1.8890 1.8948 1.9668 1.9870 2.0058 2.0259 2.0624 2.2925 2.5376 2.5678 2.5793 2.6021 2.6386 2.6864 2.7614 2.7833 2.8344 2.9058 2.9286 2.9590 2.9762 3.0205 3.0448 3.1939 3.3029 3.4094 3.4278 3.4644 3.4835 3.5267 3.5731 3.5938 3.6213 3.7885 3.8096 3.8167 3.8206 3.8329 3.8470 3.8561 3.9158 3.9414 3.9879 4.0688 4.1531 4.2641 4.3504 4.3548 4.3669 4.3983 4.4313 4.4370</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 0.96075 0.18135 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="210"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">-0.005278 0.005532 0.004124 -0.008568 0.015537 0.000351 0.004031 -0.013227 0.004248 0.000294 -0.004821 -0.001284 0.003758 0.000836 0.000211 0.002726 0.004443 -0.003576 0.003830 0.004381 -0.000987 0.010711 -0.006065 -0.004440 0.005856 0.006016 -0.004962 0.005310 -0.002122 -0.000813 0.013921 0.014854 -0.000487 -0.027536 -0.000004 0.004396 -0.000884 0.017830 0.002318 0.005828 -0.004946 -0.004249 0.013620 0.001234 0.002627 -0.009053 0.002103 0.004541 -0.003958 0.004502 -0.001117 -0.007089 0.005575 -0.002142 -0.004909 -0.005008 -0.001741 0.010253 0.008326 -0.003445 -0.016230 -0.020991 -0.002707 0.000618 -0.008232 -0.003170 -0.005387 -0.004558 -0.000737 0.009527 0.006791 0.003305 0.000513 -0.017421 -0.003529 -0.004380 -0.005262 -0.002902 -0.007013 0.002707 -0.003961 0.008605 -0.004774 0.000975 -0.006848 -0.021928 0.005250 0.005606 0.002842 -0.008004 0.013571 -0.007740 -0.006694 -0.008474 -0.007860 -0.000446 -0.013302 -0.007721 -0.000106 -0.010974 0.013111 -0.009531 0.012941 -0.005084 -0.001986 0.019057 0.001715 0.001436 -0.010886 0.008966 0.001713 0.003369 0.003685 0.002812 -0.022353 0.003930 -0.004491 0.003548 -0.000757 0.001585 0.006124 -0.002582 0.001454 0.006632 -0.000794 -0.001509 0.009371 0.010645 -0.003065 -0.017023 -0.003577 -0.007793 0.003301 0.007271 -0.000598 -0.007949 0.004139 0.000782 -0.007561 -0.000182 0.000101 -0.005865 0.005152 0.001277 -0.016405 -0.014944 0.005910 -0.015301 -0.000348 0.000650 0.019948 0.009574 0.009744 -0.005323 0.020760 0.004169 -0.017614 -0.008508 -0.000250 -0.007261 0.016825 0.003380 0.010146 -0.008379 -0.010615 -0.005122 -0.008794 -0.010848 0.018258 0.008833 0.002415 -0.000540 -0.013441 -0.002907 0.004661 -0.016593 0.001804 0.000701 -0.008355 0.003513 0.011906 -0.001986 0.002108 0.009131 -0.000225 0.002743 0.006501 0.016912 0.008795 0.011220 0.002407 0.007676 0.014226 -0.010940 -0.005449 -0.012573 -0.009543 0.009331 0.008639 0.005096 -0.001426 -0.004719 0.013469 -0.001896 -0.010870 0.003355 -0.000536 0.008992 -0.001637 0.018656</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 -0.001 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.001 0.000 -0.001 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.002 -0.010 -0.001 -0.004 -0.002 0.051 0.012</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="70">-0.001 0.001 -0.002 0.001 -0.002 -0.001 0.001 0.000 -0.003 0.001 -0.001 0.002 -0.001 -0.000 -0.000 -0.000 -0.002 0.001 0.004 -0.003 0.003 -0.000 -0.004 -0.000 0.002 -0.003 -0.008 -0.001 -0.006 0.000 0.002 -0.004 0.003 -0.005 -0.001 0.002 0.001 -0.002 0.001 -0.004 0.001 -0.006 0.000 0.008 0.001 -0.000 0.004 0.001 -0.002 0.002 -0.001 -0.002 -0.003 0.006 -0.005 -0.000 -0.003 0.001 0.000 0.001 -0.003 0.002 0.001 -0.010 -0.050 -0.008 -0.016 -0.017 0.004 -0.013</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 1.817 0.162</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="70">-0.002 0.001 -0.002 0.001 -0.002 -0.001 0.001 0.000 -0.003 0.001 -0.001 0.002 -0.001 -0.000 -0.000 -0.000 -0.002 0.001 0.004 -0.003 0.003 -0.000 -0.004 -0.000 0.002 -0.004 -0.008 -0.001 -0.006 0.000 0.002 -0.004 0.003 -0.006 -0.001 0.002 0.001 -0.002 0.001 -0.005 0.001 -0.007 0.000 0.009 0.001 -0.000 0.004 0.001 -0.002 0.002 -0.001 -0.002 -0.003 0.006 -0.005 -0.000 -0.003 0.001 0.000 0.001 -0.003 0.002 0.001 -0.012 -0.060 -0.009 -0.020 -0.020 1.873 0.161</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.040</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.137</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">1.980</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">1.883</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-637.04630034</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-637.04379410</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-637.04504722</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.8765</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.801932335</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801932334569594</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="21.99382"
                        xFract="0.98598411"
                        y3="12.81605"
                        yFract="0.99978162"
                        z3="7.0189"
                        zFract="0.36941579"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.02783"
                        xFract="0.04156043"
                        y3="0.71474"
                        yFract="0.05575695"
                        z3="7.01384"
                        zFract="0.36914947"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.83413"
                        xFract="0.98651395"
                        y3="2.13357"
                        yFract="0.16644005"
                        z3="7.00755"
                        zFract="0.36881842"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.28367"
                        xFract="0.04343262"
                        y3="2.84192"
                        yFract="0.22169852"
                        z3="6.99974"
                        zFract="0.36840737"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.06905"
                        xFract="0.98702547"
                        y3="4.2594"
                        yFract="0.33227631"
                        z3="6.99832"
                        zFract="0.36833263"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.52326"
                        xFract="0.04418007"
                        y3="4.96979"
                        yFract="0.38769392"
                        z3="6.98961"
                        zFract="0.36787421"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.27397"
                        xFract="0.98529414"
                        y3="6.39077"
                        yFract="0.49854474"
                        z3="7.00005"
                        zFract="0.36842368"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.69067"
                        xFract="0.03845738"
                        y3="7.13852"
                        yFract="0.55687681"
                        z3="6.99964"
                        zFract="0.36840211"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.49686"
                        xFract="0.9836297"
                        y3="8.55155"
                        yFract="0.66710745"
                        z3="7.01513"
                        zFract="0.36921737"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.92661"
                        xFract="0.03856819"
                        y3="9.27639"
                        yFract="0.72365231"
                        z3="7.01778"
                        zFract="0.36935684"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.74406"
                        xFract="0.98466582"
                        y3="10.6852"
                        yFract="0.83355375"
                        z3="7.02428"
                        zFract="0.36969895"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.17917"
                        xFract="0.04018915"
                        y3="11.40433"
                        yFract="0.88965317"
                        z3="7.02306"
                        zFract="0.36963474"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2676"
                        xFract="0.15256862"
                        y3="0.01609"
                        yFract="0.00125518"
                        z3="7.01637"
                        zFract="0.36928263"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5139"
                        xFract="0.20942025"
                        y3="0.7172"
                        yFract="0.05594886"
                        z3="7.01031"
                        zFract="0.36896368"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.54899"
                        xFract="0.1560667"
                        y3="2.14584"
                        yFract="0.16739724"
                        z3="6.9973"
                        zFract="0.36827895"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.8118"
                        xFract="0.21388121"
                        y3="2.85086"
                        yFract="0.22239593"
                        z3="6.98367"
                        zFract="0.36756158"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.81284"
                        xFract="0.15773309"
                        y3="4.29217"
                        yFract="0.3348327"
                        z3="6.97421"
                        zFract="0.36706368"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.92867"
                        xFract="0.14760286"
                        y3="6.48456"
                        yFract="0.50586131"
                        z3="6.97754"
                        zFract="0.36723895"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.17435"
                        xFract="0.20378111"
                        y3="7.20186"
                        yFract="0.56181797"
                        z3="6.97673"
                        zFract="0.36719632"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.16767"
                        xFract="0.14873443"
                        y3="8.60156"
                        yFract="0.67100874"
                        z3="7.00357"
                        zFract="0.36860895"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.39682"
                        xFract="0.20418092"
                        y3="9.30899"
                        yFract="0.72619544"
                        z3="7.00966"
                        zFract="0.36892947"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.41469"
                        xFract="0.15048506"
                        y3="10.71658"
                        yFract="0.83600171"
                        z3="7.02121"
                        zFract="0.36953737"/>
                  <atom elementType="C"
                        id="a23"
                        x3="9.65345"
                        xFract="0.20688307"
                        y3="11.41626"
                        yFract="0.89058383"
                        z3="7.02132"
                        zFract="0.36954316"/>
                  <atom elementType="C"
                        id="a24"
                        x3="12.13113"
                        xFract="0.32043568"
                        y3="12.7965"
                        yFract="0.99825652"
                        z3="7.01616"
                        zFract="0.36927158"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.97711"
                        xFract="0.37821406"
                        y3="0.65612"
                        yFract="0.051184"
                        z3="7.01165"
                        zFract="0.36903421"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.03767"
                        xFract="0.32715304"
                        y3="2.0701"
                        yFract="0.16148875"
                        z3="6.99097"
                        zFract="0.36794579"/>
                  <atom elementType="C"
                        id="a27"
                        x3="9.58892"
                        xFract="0.36736201"
                        y3="7.19018"
                        yFract="0.56090681"
                        z3="6.97489"
                        zFract="0.36709947"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.61714"
                        xFract="0.31436539"
                        y3="8.59777"
                        yFract="0.67071308"
                        z3="6.99875"
                        zFract="0.36835526"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.85842"
                        xFract="0.37185261"
                        y3="9.27389"
                        yFract="0.72345728"
                        z3="7.00926"
                        zFract="0.36890842"/>
                  <atom elementType="C"
                        id="a30"
                        x3="10.8757"
                        xFract="0.31780134"
                        y3="10.68957"
                        yFract="0.83389465"
                        z3="7.02013"
                        zFract="0.36948053"/>
                  <atom elementType="C"
                        id="a31"
                        x3="12.11619"
                        xFract="0.37488453"
                        y3="11.37468"
                        yFract="0.88734017"
                        z3="7.02201"
                        zFract="0.36957947"/>
                  <atom elementType="C"
                        id="a32"
                        x3="14.5901"
                        xFract="0.48900974"
                        y3="12.73371"
                        yFract="0.99335826"
                        z3="7.01906"
                        zFract="0.36942421"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.4398"
                        xFract="0.54746849"
                        y3="0.58233"
                        yFract="0.04542763"
                        z3="7.01769"
                        zFract="0.36935211"/>
                  <atom elementType="C"
                        id="a34"
                        x3="8.47113"
                        xFract="0.49524911"
                        y3="1.97538"
                        yFract="0.15409963"
                        z3="7.00225"
                        zFract="0.36853947"/>
                  <atom elementType="C"
                        id="a35"
                        x3="12.02011"
                        xFract="0.53521891"
                        y3="7.09766"
                        yFract="0.55368932"
                        z3="6.99749"
                        zFract="0.36828895"/>
                  <atom elementType="C"
                        id="a36"
                        x3="12.06929"
                        xFract="0.4829764"
                        y3="8.52222"
                        yFract="0.66481942"
                        z3="7.00646"
                        zFract="0.36876105"/>
                  <atom elementType="C"
                        id="a37"
                        x3="13.31648"
                        xFract="0.54044515"
                        y3="9.20905"
                        yFract="0.71839911"
                        z3="7.0158"
                        zFract="0.36925263"/>
                  <atom elementType="C"
                        id="a38"
                        x3="13.33081"
                        xFract="0.48593715"
                        y3="10.63133"
                        yFract="0.82935134"
                        z3="7.02143"
                        zFract="0.36954895"/>
                  <atom elementType="C"
                        id="a39"
                        x3="14.57355"
                        xFract="0.54301399"
                        y3="11.3205"
                        yFract="0.88311358"
                        z3="7.02365"
                        zFract="0.36966579"/>
                  <atom elementType="C"
                        id="a40"
                        x3="17.06161"
                        xFract="0.65685206"
                        y3="12.7114"
                        yFract="0.99161786"
                        z3="7.02208"
                        zFract="0.36958316"/>
                  <atom elementType="C"
                        id="a41"
                        x3="10.87477"
                        xFract="0.71013917"
                        y3="0.62932"
                        yFract="0.04909333"
                        z3="7.01748"
                        zFract="0.36934105"/>
                  <atom elementType="C"
                        id="a42"
                        x3="10.84647"
                        xFract="0.65335065"
                        y3="2.03623"
                        yFract="0.15884655"
                        z3="7.00926"
                        zFract="0.36890842"/>
                  <atom elementType="C"
                        id="a43"
                        x3="12.09003"
                        xFract="0.70887978"
                        y3="2.7665"
                        yFract="0.215815"
                        z3="7.0106"
                        zFract="0.36897895"/>
                  <atom elementType="C"
                        id="a44"
                        x3="13.26125"
                        xFract="0.7040019"
                        y3="4.92017"
                        yFract="0.38382306"
                        z3="7.01046"
                        zFract="0.36897158"/>
                  <atom elementType="C"
                        id="a45"
                        x3="13.25972"
                        xFract="0.64793681"
                        y3="6.3549"
                        yFract="0.49574652"
                        z3="7.00646"
                        zFract="0.36876105"/>
                  <atom elementType="C"
                        id="a46"
                        x3="14.51396"
                        xFract="0.7051111"
                        y3="7.06149"
                        yFract="0.55086769"
                        z3="7.01147"
                        zFract="0.36902474"/>
                  <atom elementType="C"
                        id="a47"
                        x3="14.54153"
                        xFract="0.65142659"
                        y3="8.48559"
                        yFract="0.66196191"
                        z3="7.01619"
                        zFract="0.36927316"/>
                  <atom elementType="C"
                        id="a48"
                        x3="15.78535"
                        xFract="0.70802018"
                        y3="9.18902"
                        yFract="0.71683657"
                        z3="7.02069"
                        zFract="0.36951"/>
                  <atom elementType="C"
                        id="a49"
                        x3="15.79979"
                        xFract="0.65368577"
                        y3="10.60704"
                        yFract="0.82745648"
                        z3="7.02404"
                        zFract="0.36968632"/>
                  <atom elementType="C"
                        id="a50"
                        x3="17.04077"
                        xFract="0.71014757"
                        y3="11.30893"
                        yFract="0.882211"
                        z3="7.02514"
                        zFract="0.36974421"/>
                  <atom elementType="C"
                        id="a51"
                        x3="19.52014"
                        xFract="0.82043378"
                        y3="12.77584"
                        yFract="0.99664483"
                        z3="7.01936"
                        zFract="0.36944"/>
                  <atom elementType="C"
                        id="a52"
                        x3="13.3510"
                        xFract="0.87558718"
                        y3="0.67657"
                        yFract="0.05277931"
                        z3="7.01619"
                        zFract="0.36927316"/>
                  <atom elementType="C"
                        id="a53"
                        x3="13.34169"
                        xFract="0.81990334"
                        y3="2.08805"
                        yFract="0.16288903"
                        z3="7.01224"
                        zFract="0.36906526"/>
                  <atom elementType="C"
                        id="a54"
                        x3="14.57463"
                        xFract="0.8746327"
                        y3="2.82043"
                        yFract="0.22002209"
                        z3="7.01001"
                        zFract="0.36894789"/>
                  <atom elementType="C"
                        id="a55"
                        x3="14.54289"
                        xFract="0.81711017"
                        y3="4.2402"
                        yFract="0.33077852"
                        z3="7.01044"
                        zFract="0.36897053"/>
                  <atom elementType="C"
                        id="a56"
                        x3="15.79795"
                        xFract="0.87425171"
                        y3="4.94905"
                        yFract="0.38607599"
                        z3="7.00746"
                        zFract="0.36881368"/>
                  <atom elementType="C"
                        id="a57"
                        x3="15.77392"
                        xFract="0.81733314"
                        y3="6.36669"
                        yFract="0.49666626"
                        z3="7.01047"
                        zFract="0.36897211"/>
                  <atom elementType="C"
                        id="a58"
                        x3="17.02033"
                        xFract="0.87381151"
                        y3="7.07756"
                        yFract="0.55212131"
                        z3="7.01121"
                        zFract="0.36901105"/>
                  <atom elementType="C"
                        id="a59"
                        x3="17.02527"
                        xFract="0.81877054"
                        y3="8.49724"
                        yFract="0.66287072"
                        z3="7.01835"
                        zFract="0.36938684"/>
                  <atom elementType="C"
                        id="a60"
                        x3="18.26094"
                        xFract="0.87393046"
                        y3="9.22331"
                        yFract="0.71951153"
                        z3="7.02109"
                        zFract="0.36953105"/>
                  <atom elementType="C"
                        id="a61"
                        x3="18.27708"
                        xFract="0.82001787"
                        y3="10.63346"
                        yFract="0.82951751"
                        z3="7.02487"
                        zFract="0.36973"/>
                  <atom elementType="C"
                        id="a62"
                        x3="19.50553"
                        xFract="0.87452268"
                        y3="11.36382"
                        yFract="0.88649298"
                        z3="7.02429"
                        zFract="0.36969947"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.37401"
                        xFract="0.31390457"
                        y3="6.45642"
                        yFract="0.50366611"
                        z3="6.95413"
                        zFract="0.36600684"/>
                  <atom elementType="C"
                        id="a64"
                        x3="6.02384"
                        xFract="0.20854941"
                        y3="5.08687"
                        yFract="0.39682735"
                        z3="6.95954"
                        zFract="0.36629158"/>
                  <atom elementType="C"
                        id="a65"
                        x3="12.03741"
                        xFract="0.65057577"
                        y3="4.17014"
                        yFract="0.32531313"
                        z3="7.01035"
                        zFract="0.36896579"/>
                  <atom elementType="N"
                        id="a66"
                        x3="7.28188"
                        xFract="0.38850235"
                        y3="2.65228"
                        yFract="0.20690468"
                        z3="6.97708"
                        zFract="0.36721474"/>
                  <atom elementType="N"
                        id="a67"
                        x3="10.79108"
                        xFract="0.476336"
                        y3="6.47854"
                        yFract="0.50539169"
                        z3="6.97974"
                        zFract="0.36735474"/>
                  <atom elementType="N"
                        id="a68"
                        x3="9.65071"
                        xFract="0.54597529"
                        y3="2.71797"
                        yFract="0.21202917"
                        z3="6.99953"
                        zFract="0.36839632"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="10.23163"
                        xFract="0.50618322"
                        y3="4.74433"
                        yFract="0.37010576"
                        z3="6.9894"
                        zFract="0.36786316"/>
                  <atom elementType="Ir"
                        id="a70"
                        x3="7.90459"
                        xFract="0.35908416"
                        y3="4.48506"
                        yFract="0.34988008"
                        z3="6.93956"
                        zFract="0.36524"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a58" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a60" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a62" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a66" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a67" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a34 a68" order="S"/>
                  <bond atomRefs2="a35 a67" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a68" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a65" order="S"/>
                  <bond atomRefs2="a43 a53" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a51 a62" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="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>
