<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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">2019-02-20T16:34:31.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.137799978</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.137799978117393</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.563199997</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="Ru"
                        id="a1"
                        x3="2.70387315"
                        xFract="0.22166417"
                        y3="1.5588708"
                        yFract="0.22119356"
                        z3="6.36243563"
                        zFract="0.2950599"/>
                  <atom elementType="Ru"
                        id="a2"
                        x3="4.0653312"
                        xFract="0.21914717"
                        y3="3.95246263"
                        yFract="0.56082857"
                        z3="6.32167084"
                        zFract="0.29316942"/>
                  <atom elementType="Ru"
                        id="a3"
                        x3="5.41283218"
                        xFract="0.22116383"
                        y3="6.25797781"
                        yFract="0.88796608"
                        z3="6.33418504"
                        zFract="0.29374977"/>
                  <atom elementType="Ru"
                        id="a4"
                        x3="5.45065074"
                        xFract="0.55754006"
                        y3="1.58223058"
                        yFract="0.22450816"
                        z3="6.29442056"
                        zFract="0.29190568"/>
                  <atom elementType="Ru"
                        id="a5"
                        x3="6.78771439"
                        xFract="0.55558398"
                        y3="3.92566386"
                        yFract="0.557026"
                        z3="6.33211756"
                        zFract="0.29365389"/>
                  <atom elementType="Ru"
                        id="a6"
                        x3="8.12640539"
                        xFract="0.55434767"
                        y3="6.26177059"
                        yFract="0.88850425"
                        z3="6.36359854"
                        zFract="0.29511383"/>
                  <atom elementType="Ru"
                        id="a7"
                        x3="8.14899076"
                        xFract="0.89019776"
                        y3="1.56705468"
                        yFract="0.2223548"
                        z3="6.33363582"
                        zFract="0.2937243"/>
                  <atom elementType="Ru"
                        id="a8"
                        x3="9.4960593"
                        xFract="0.88904902"
                        y3="3.91643743"
                        yFract="0.55571683"
                        z3="6.33741736"
                        zFract="0.29389967"/>
                  <atom elementType="Ru"
                        id="a9"
                        x3="10.88151877"
                        xFract="0.89425917"
                        y3="6.24268612"
                        yFract="0.88579629"
                        z3="6.32172"
                        zFract="0.2931717"/>
                  <atom elementType="Ru"
                        id="a10"
                        x3="1.36265394"
                        xFract="0.11150484"
                        y3="0.78851587"
                        yFract="0.11188524"
                        z3="4.28762237"
                        zFract="0.1988398"/>
                  <atom elementType="Ru"
                        id="a11"
                        x3="2.70831387"
                        xFract="0.1106313"
                        y3="3.13157986"
                        yFract="0.44435068"
                        z3="4.27004319"
                        zFract="0.19802456"/>
                  <atom elementType="Ru"
                        id="a12"
                        x3="4.06878586"
                        xFract="0.1110774"
                        y3="5.48169865"
                        yFract="0.77781715"
                        z3="4.27601253"
                        zFract="0.19830139"/>
                  <atom elementType="Ru"
                        id="a13"
                        x3="4.07302785"
                        xFract="0.44473692"
                        y3="0.78608736"
                        yFract="0.11154065"
                        z3="4.259419"
                        zFract="0.19753186"/>
                  <atom elementType="Ru"
                        id="a14"
                        x3="5.43095722"
                        xFract="0.44421296"
                        y3="3.14547529"
                        yFract="0.44632235"
                        z3="4.2569733"
                        zFract="0.19741844"/>
                  <atom elementType="Ru"
                        id="a15"
                        x3="6.78904426"
                        xFract="0.44513202"
                        y3="5.48479682"
                        yFract="0.77825676"
                        z3="4.28757062"
                        zFract="0.1988374"/>
                  <atom elementType="Ru"
                        id="a16"
                        x3="6.79523123"
                        xFract="0.77953364"
                        y3="0.78209437"
                        yFract="0.11097407"
                        z3="4.25764284"
                        zFract="0.19744949"/>
                  <atom elementType="Ru"
                        id="a17"
                        x3="8.1438274"
                        xFract="0.77825387"
                        y3="3.13596992"
                        yFract="0.4449736"
                        z3="4.25781104"
                        zFract="0.19745729"/>
                  <atom elementType="Ru"
                        id="a18"
                        x3="9.49124514"
                        xFract="0.77761903"
                        y3="5.47871402"
                        yFract="0.77739365"
                        z3="4.27047338"
                        zFract="0.19804451"/>
                  <atom elementType="Ru"
                        id="a19"
                        x3="2.71261364"
                        xFract="0.22222334"
                        y3="1.56612821"
                        yFract="0.22222334"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a20"
                        x3="4.06891362"
                        xFract="0.22222334"
                        y3="3.91530869"
                        yFract="0.55555667"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a21"
                        x3="5.42521364"
                        xFract="0.22222334"
                        y3="6.26448925"
                        yFract="0.88889001"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a22"
                        x3="5.4252136"
                        xFract="0.55555667"
                        y3="1.56612821"
                        yFract="0.22222334"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a23"
                        x3="6.78151359"
                        xFract="0.55555667"
                        y3="3.91530869"
                        yFract="0.55555667"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a24"
                        x3="8.13781361"
                        xFract="0.55555667"
                        y3="6.26448925"
                        yFract="0.88889001"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a25"
                        x3="8.13781365"
                        xFract="0.88889001"
                        y3="1.56612821"
                        yFract="0.22222334"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a26"
                        x3="9.49411363"
                        xFract="0.88889001"
                        y3="3.91530869"
                        yFract="0.55555667"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a27"
                        x3="10.85041366"
                        xFract="0.88889001"
                        y3="6.26448925"
                        yFract="0.88889001"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a28"
                        x3="1.35628643"
                        xFract="0.11111"
                        y3="0.78305234"
                        yFract="0.11111"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a29"
                        x3="2.71258642"
                        xFract="0.11111"
                        y3="3.13223282"
                        yFract="0.44444333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a30"
                        x3="4.06888644"
                        xFract="0.11111"
                        y3="5.48141337"
                        yFract="0.77777667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a31"
                        x3="4.0688864"
                        xFract="0.44444333"
                        y3="0.78305234"
                        yFract="0.11111"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a32"
                        x3="5.42518638"
                        xFract="0.44444333"
                        y3="3.13223282"
                        yFract="0.44444333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a33"
                        x3="6.78148641"
                        xFract="0.44444333"
                        y3="5.48141337"
                        yFract="0.77777667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a34"
                        x3="6.78148645"
                        xFract="0.77777667"
                        y3="0.78305234"
                        yFract="0.11111"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a35"
                        x3="8.13778643"
                        xFract="0.77777667"
                        y3="3.13223282"
                        yFract="0.44444333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a36"
                        x3="9.49408645"
                        xFract="0.77777667"
                        y3="5.48141337"
                        yFract="0.77777667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="C"
                        id="a37"
                        x3="6.87903637"
                        xFract="0.68178035"
                        y3="2.30508986"
                        yFract="0.32707716"
                        z3="9.75708471"
                        zFract="0.45248779"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.16225"
                        xFract="0.78556351"
                        y3="1.332798"
                        yFract="0.18911531"
                        z3="10.15546613"
                        zFract="0.47096285"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.1766585"
                        xFract="0.55131691"
                        y3="2.92742872"
                        yFract="0.41538297"
                        z3="10.30813854"
                        zFract="0.47804308"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.5615174"
                        xFract="0.73099926"
                        y3="2.79343706"
                        yFract="0.39637043"
                        z3="9.05753742"
                        zFract="0.42004607"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="4.62955815"
                        xFract="0.49193056"
                        y3="1.08482785"
                        yFract="0.15392997"
                        z3="8.56177292"
                        zFract="0.39705484"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="CH3BrRu36">
                  <atomArray count="1 3 1 36" elementType="C H Br Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3730.4347000000016</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH3.BrH.36Ru/h1H3;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:37;41;1;2;3;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;4/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:41RuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuC3HHHBr/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10s11;s2s4s5s11s12s13;s3s5s6s12s14;s4s7s13s14;s5s7s8s14s15s16;s6s8s9s15s17;s10s11s13;s11s12s14s19;s12s15s20;s13s14s16s19s20;s14s15s17s20s21s22;s15s18s21s23;s16s17s22s23;s17s18s23s24s25;s18s24s26;s19;s19s20s28;s20s21s29;s19s22s28s29;s20s22s23s29s30s31;s21s23s24s30s32;s22s25s31s32;s23s25s26s32s33s34;s24s26s27s33s35;;s37;s37;s37;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">302.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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 Ru 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Ru C H Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">101.07 12.01 1.00 79.90</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">8.00 4.00 1.00 7.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 1 3 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">8.137799978 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">4.068899989 7.047541512 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 21.563199997</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a23"
                        x3="6.78151"
                        xFract="0.55555614"
                        y3="3.91531"
                        yFract="0.55555686"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a24"
                        x3="8.13781"
                        xFract="0.55555617"
                        y3="6.26449"
                        yFract="0.88889012"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a25"
                        x3="8.13781"
                        xFract="0.88888943"
                        y3="1.56613"
                        yFract="0.22222359"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a26"
                        x3="9.49411"
                        xFract="0.88888947"
                        y3="3.91531"
                        yFract="0.55555686"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a27"
                        x3="10.85041"
                        xFract="0.88888951"
                        y3="6.26449"
                        yFract="0.88889012"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a28"
                        x3="1.35629"
                        xFract="0.1111106"
                        y3="0.78305"
                        yFract="0.11110967"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a29"
                        x3="2.71259"
                        xFract="0.11111064"
                        y3="3.13223"
                        yFract="0.44444293"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a30"
                        x3="4.06889"
                        xFract="0.11111068"
                        y3="5.48141"
                        yFract="0.77777619"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a31"
                        x3="4.06889"
                        xFract="0.44444394"
                        y3="0.78305"
                        yFract="0.11110967"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a32"
                        x3="5.42519"
                        xFract="0.44444397"
                        y3="3.13223"
                        yFract="0.44444293"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a33"
                        x3="6.78149"
                        xFract="0.44444401"
                        y3="5.48141"
                        yFract="0.77777619"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a34"
                        x3="6.78149"
                        xFract="0.77777727"
                        y3="0.78305"
                        yFract="0.11110967"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a35"
                        x3="8.13779"
                        xFract="0.77777731"
                        y3="3.13223"
                        yFract="0.44444293"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a36"
                        x3="9.49409"
                        xFract="0.77777734"
                        y3="5.48141"
                        yFract="0.77777619"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="C"
                        id="a37"
                        x3="6.87904"
                        xFract="0.68178079"
                        y3="2.30509"
                        yFract="0.32707718"
                        z3="9.75708"
                        zFract="0.45248757"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.16225"
                        xFract="0.78556337"
                        y3="1.3328"
                        yFract="0.18911559"
                        z3="10.15547"
                        zFract="0.47096303"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.17666"
                        xFract="0.551317"
                        y3="2.92743"
                        yFract="0.41538315"
                        z3="10.30814"
                        zFract="0.47804315"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.56152"
                        xFract="0.73099937"
                        y3="2.79344"
                        yFract="0.39637085"
                        z3="9.05754"
                        zFract="0.42004619"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="4.62956"
                        xFract="0.49193063"
                        y3="1.08483"
                        yFract="0.15393027"
                        z3="8.56177"
                        zFract="0.3970547"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="CH3BrRu36">
                  <atomArray count="1 3 1 36" elementType="C H Br Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3730.4347000000016</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH3.BrH.36Ru/h1H3;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:37;41;1;2;3;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;4/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:41RuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuC3HHHBr/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10s11;s2s4s5s11s12s13;s3s5s6s12s14;s4s7s13s14;s5s7s8s14s15s16;s6s8s9s15s17;s10s11s13;s11s12s14s19;s12s15s20;s13s14s16s19s20;s14s15s17s20s21s22;s15s18s21s23;s16s17s22s23;s17s18s23s24s25;s18s24s26;s19;s19s20s28;s20s21s29;s19s22s28s29;s20s22s23s29s30s31;s21s23s24s30s32;s22s25s31s32;s23s25s26s32s33s34;s24s26s27s33s35;;s37;s37;s37;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
