<?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">5.3.3</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Dez12 (build Apr  2 2013 14:53:31) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2015-03-29T11:42:00.000+02:00</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="2.67017444"
                        xFract="0.21788089"
                        y3="1.55382856"
                        yFract="0.2204781"
                        z3="6.31824833"
                        zFract="0.2930107"/>
                  <atom elementType="Ru"
                        id="a2"
                        x3="4.05066318"
                        xFract="0.21917618"
                        y3="3.92664798"
                        yFract="0.55716564"
                        z3="6.39697471"
                        zFract="0.29666166"/>
                  <atom elementType="Ru"
                        id="a3"
                        x3="5.41479946"
                        xFract="0.21775982"
                        y3="6.30936503"
                        yFract="0.89525759"
                        z3="6.31736962"
                        zFract="0.29296995"/>
                  <atom elementType="Ru"
                        id="a4"
                        x3="5.39093109"
                        xFract="0.55733781"
                        y3="1.48164384"
                        yFract="0.21023556"
                        z3="6.42218985"
                        zFract="0.29783102"/>
                  <atom elementType="Ru"
                        id="a5"
                        x3="6.84094052"
                        xFract="0.55733966"
                        y3="3.99310777"
                        yFract="0.56659585"
                        z3="6.42023234"
                        zFract="0.29774024"/>
                  <atom elementType="Ru"
                        id="a6"
                        x3="8.14276896"
                        xFract="0.55627098"
                        y3="6.26300391"
                        yFract="0.88867925"
                        z3="6.32787867"
                        zFract="0.29345731"/>
                  <atom elementType="Ru"
                        id="a7"
                        x3="8.09335803"
                        xFract="0.88147801"
                        y3="1.59360157"
                        yFract="0.22612163"
                        z3="6.40079743"
                        zFract="0.29683894"/>
                  <atom elementType="Ru"
                        id="a8"
                        x3="9.5264775"
                        xFract="0.89174243"
                        y3="3.93115946"
                        yFract="0.55780579"
                        z3="6.32531868"
                        zFract="0.29333859"/>
                  <atom elementType="Ru"
                        id="a9"
                        x3="10.85235855"
                        xFract="0.89153995"
                        y3="6.23050678"
                        yFract="0.88406812"
                        z3="6.32537626"
                        zFract="0.29334126"/>
                  <atom elementType="Ru"
                        id="a10"
                        x3="1.34712636"
                        xFract="0.10953087"
                        y3="0.7894446"
                        yFract="0.11201702"
                        z3="4.25387791"
                        zFract="0.19727489"/>
                  <atom elementType="Ru"
                        id="a11"
                        x3="2.72182729"
                        xFract="0.11252981"
                        y3="3.12822615"
                        yFract="0.44387481"
                        z3="4.28038706"
                        zFract="0.19850426"/>
                  <atom elementType="Ru"
                        id="a12"
                        x3="4.07670748"
                        xFract="0.11241361"
                        y3="5.47658531"
                        yFract="0.7770916"
                        z3="4.28104603"
                        zFract="0.19853482"/>
                  <atom elementType="Ru"
                        id="a13"
                        x3="4.06147893"
                        xFract="0.44337068"
                        y3="0.78534131"
                        yFract="0.11143479"
                        z3="4.25996477"
                        zFract="0.19755717"/>
                  <atom elementType="Ru"
                        id="a14"
                        x3="5.42435201"
                        xFract="0.44422183"
                        y3="3.13390971"
                        yFract="0.44468127"
                        z3="4.2463213"
                        zFract="0.19692445"/>
                  <atom elementType="Ru"
                        id="a15"
                        x3="6.77634686"
                        xFract="0.44323463"
                        y3="5.48954813"
                        yFract="0.77893094"
                        z3="4.25952682"
                        zFract="0.19753686"/>
                  <atom elementType="Ru"
                        id="a16"
                        x3="6.77449742"
                        xFract="0.77632091"
                        y3="0.79146604"
                        yFract="0.11230385"
                        z3="4.27565566"
                        zFract="0.19828484"/>
                  <atom elementType="Ru"
                        id="a17"
                        x3="8.12763501"
                        xFract="0.77629647"
                        y3="3.13551359"
                        yFract="0.44490885"
                        z3="4.27514009"
                        zFract="0.19826093"/>
                  <atom elementType="Ru"
                        id="a18"
                        x3="9.48975979"
                        xFract="0.77702349"
                        y3="5.4845355"
                        yFract="0.77821968"
                        z3="4.25840424"
                        zFract="0.1974848"/>
                  <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="4.06888648"
                        xFract="0.44444334"
                        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="7.37880922"
                        xFract="0.7164898"
                        y3="2.68148926"
                        yFract="0.38048577"
                        z3="7.82302567"
                        zFract="0.36279521"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.38522262"
                        xFract="0.4400395"
                        y3="3.12508591"
                        yFract="0.44342923"
                        z3="7.64774726"
                        zFract="0.35466662"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.41763573"
                        xFract="0.72295763"
                        y3="2.65757413"
                        yFract="0.37709237"
                        z3="8.91843278"
                        zFract="0.41359505"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.22880267"
                        xFract="0.41699753"
                        y3="3.17893709"
                        yFract="0.45107036"
                        z3="8.73196479"
                        zFract="0.40494754"/>
               </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 a5" order="S"/>
                  <bond atomRefs2="a2 a4" 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="a2 a38" 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 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a37" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" 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 a31" order="S"/>
                  <bond atomRefs2="a28 a29" 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 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
               </bondArray>
               <formula concise="C 2 H 2 Ru 36">
                  <atomArray count="2 2 36" elementType="C H Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3662.5414000000014</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2CH.36Ru/h2*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37;38;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/CRV:2*1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:40RuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuC3CHH/rB:s1;s2;s1s2;s2s3;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;s5s7;s2s4s5;s37;s38;/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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">44</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">298.0000</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">0.03</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:lhfcalc">
                  <scalar dataType="xsd:boolean">false</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="3">PAW_PBE Ru 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Ru C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">101.07 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">8.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">36 2 2</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="grimmes" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string" dictRef="cc:elementType" size="3">Ru C H</array>
                  <array dataType="xsd:double" dictRef="v:grimmeC6" size="3">4.168 1.750 0.140</array>
                  <array dataType="xsd:double" dictRef="v:grimmeR0" size="3">1.639 1.452 1.001</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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                        y3="1.56613"
                        yFract="0.22222359"
                        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="7.37881"
                        xFract="0.71648984"
                        y3="2.68149"
                        yFract="0.38048588"
                        z3="7.82303"
                        zFract="0.36279541"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.38522"
                        xFract="0.44003889"
                        y3="3.12509"
                        yFract="0.44342981"
                        z3="7.64775"
                        zFract="0.35466675"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.41764"
                        xFract="0.72295845"
                        y3="2.65757"
                        yFract="0.37709178"
                        z3="8.91843"
                        zFract="0.41359492"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.2288"
                        xFract="0.41699699"
                        y3="3.17894"
                        yFract="0.45107077"
                        z3="8.73196"
                        zFract="0.40494732"/>
               </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 a5" order="S"/>
                  <bond atomRefs2="a2 a4" 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="a2 a38" 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 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a37" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" 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 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
               </bondArray>
               <formula concise="C 2 H 2 Ru 36">
                  <atomArray count="2 2 36" elementType="C H Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3662.5414000000014</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2CH.36Ru/h2*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37;38;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/CRV:2*1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:40RuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuC3CHH/rB:s1;s2;s1s2;s2s3;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;s5s7;s2s4s5;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
