<?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">2019-05-24T08:48:14.000+02:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.099166</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.099166428277975</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.612941</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="Rh"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a2"
                        x3="2.6997193"
                        xFract="0.333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a3"
                        x3="5.3994467"
                        xFract="0.666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a4"
                        x3="1.34985965"
                        xFract="0.0000"
                        y3="2.33802566"
                        yFract="0.333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a5"
                        x3="4.04957895"
                        xFract="0.333333"
                        y3="2.33802566"
                        yFract="0.333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a6"
                        x3="6.74930635"
                        xFract="0.666667"
                        y3="2.33802566"
                        yFract="0.333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a7"
                        x3="2.69972335"
                        xFract="0.0000"
                        y3="4.67605834"
                        yFract="0.666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a8"
                        x3="5.39944265"
                        xFract="0.333333"
                        y3="4.67605834"
                        yFract="0.666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a9"
                        x3="8.09917005"
                        xFract="0.666667"
                        y3="4.67605834"
                        yFract="0.666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a10"
                        x3="1.34985965"
                        xFract="0.111111"
                        y3="0.77934189"
                        yFract="0.111111"
                        z3="2.20430385"
                        zFract="0.10199"/>
                  <atom elementType="Rh"
                        id="a11"
                        x3="4.04957895"
                        xFract="0.444444"
                        y3="0.77934189"
                        yFract="0.111111"
                        z3="2.20430385"
                        zFract="0.10199"/>
                  <atom elementType="Rh"
                        id="a12"
                        x3="6.74930635"
                        xFract="0.777778"
                        y3="0.77934189"
                        yFract="0.111111"
                        z3="2.20430385"
                        zFract="0.10199"/>
                  <atom elementType="Rh"
                        id="a13"
                        x3="2.6997193"
                        xFract="0.111111"
                        y3="3.11736755"
                        yFract="0.444444"
                        z3="2.20430385"
                        zFract="0.10199"/>
                  <atom elementType="Rh"
                        id="a14"
                        x3="5.3994386"
                        xFract="0.444444"
                        y3="3.11736755"
                        yFract="0.444444"
                        z3="2.20430385"
                        zFract="0.10199"/>
                  <atom elementType="Rh"
                        id="a15"
                        x3="8.099166"
                        xFract="0.777778"
                        y3="3.11736755"
                        yFract="0.444444"
                        z3="2.20430385"
                        zFract="0.10199"/>
                  <atom elementType="Rh"
                        id="a16"
                        x3="4.049583"
                        xFract="0.111111"
                        y3="5.45540023"
                        yFract="0.777778"
                        z3="2.20430385"
                        zFract="0.10199"/>
                  <atom elementType="Rh"
                        id="a17"
                        x3="6.7493023"
                        xFract="0.444444"
                        y3="5.45540023"
                        yFract="0.777778"
                        z3="2.20430385"
                        zFract="0.10199"/>
                  <atom elementType="Rh"
                        id="a18"
                        x3="9.4490297"
                        xFract="0.777778"
                        y3="5.45540023"
                        yFract="0.777778"
                        z3="2.20430385"
                        zFract="0.10199"/>
                  <atom elementType="Rh"
                        id="a19"
                        x3="8.09337635"
                        xFract="0.88758051"
                        y3="1.56701153"
                        yFract="0.22340929"
                        z3="4.38169657"
                        zFract="0.20273486"/>
                  <atom elementType="Rh"
                        id="a20"
                        x3="2.70963896"
                        xFract="0.22275796"
                        y3="1.56834659"
                        yFract="0.22359963"
                        z3="4.37046411"
                        zFract="0.20221515"/>
                  <atom elementType="Rh"
                        id="a21"
                        x3="5.39605574"
                        xFract="0.55479712"
                        y3="1.56345616"
                        yFract="0.2229024"
                        z3="4.36804216"
                        zFract="0.20210309"/>
                  <atom elementType="Rh"
                        id="a22"
                        x3="9.45308515"
                        xFract="0.889603"
                        y3="3.89372459"
                        yFract="0.55512945"
                        z3="4.35159817"
                        zFract="0.20134225"/>
                  <atom elementType="Rh"
                        id="a23"
                        x3="4.05315643"
                        xFract="0.2237262"
                        y3="3.88180465"
                        yFract="0.55343002"
                        z3="4.37060135"
                        zFract="0.2022215"/>
                  <atom elementType="Rh"
                        id="a24"
                        x3="6.7472047"
                        xFract="0.55636076"
                        y3="3.88177996"
                        yFract="0.5534265"
                        z3="4.37163661"
                        zFract="0.2022694"/>
                  <atom elementType="Rh"
                        id="a25"
                        x3="10.80420755"
                        xFract="0.88943505"
                        y3="6.23629342"
                        yFract="0.88911017"
                        z3="4.35513599"
                        zFract="0.20150594"/>
                  <atom elementType="Rh"
                        id="a26"
                        x3="5.39958309"
                        xFract="0.22207146"
                        y3="6.23709716"
                        yFract="0.88922476"
                        z3="4.35164874"
                        zFract="0.20134459"/>
                  <atom elementType="Rh"
                        id="a27"
                        x3="8.10155068"
                        xFract="0.55565735"
                        y3="6.23744373"
                        yFract="0.88927417"
                        z3="4.35214476"
                        zFract="0.20136754"/>
                  <atom elementType="Rh"
                        id="a28"
                        x3="4.06100376"
                        xFract="0.00196283"
                        y3="7.00633042"
                        yFract="0.99889457"
                        z3="6.52477096"
                        zFract="0.30189186"/>
                  <atom elementType="Rh"
                        id="a29"
                        x3="6.75169159"
                        xFract="0.33366798"
                        y3="7.01352322"
                        yFract="0.99992005"
                        z3="6.52495488"
                        zFract="0.30190037"/>
                  <atom elementType="Rh"
                        id="a30"
                        x3="9.44852954"
                        xFract="0.66880268"
                        y3="6.98325801"
                        yFract="0.99560513"
                        z3="6.51696977"
                        zFract="0.30153091"/>
                  <atom elementType="Rh"
                        id="a31"
                        x3="1.36555591"
                        xFract="0.0014152"
                        y3="2.34535973"
                        yFract="0.33437862"
                        z3="6.52936371"
                        zFract="0.30210436"/>
                  <atom elementType="Rh"
                        id="a32"
                        x3="4.05497964"
                        xFract="0.33352634"
                        y3="2.34466772"
                        yFract="0.33427996"
                        z3="6.69583458"
                        zFract="0.30980673"/>
                  <atom elementType="Rh"
                        id="a33"
                        x3="6.7521824"
                        xFract="0.66655566"
                        y3="2.34456903"
                        yFract="0.33426589"
                        z3="6.61600415"
                        zFract="0.30611309"/>
                  <atom elementType="Rh"
                        id="a34"
                        x3="10.79787942"
                        xFract="0.99915295"
                        y3="4.68619166"
                        yFract="0.66811171"
                        z3="6.53087056"
                        zFract="0.30217408"/>
                  <atom elementType="Rh"
                        id="a35"
                        x3="5.40242569"
                        xFract="0.33066905"
                        y3="4.71859546"
                        yFract="0.67273153"
                        z3="6.52061522"
                        zFract="0.30169958"/>
                  <atom elementType="Rh"
                        id="a36"
                        x3="8.10975858"
                        xFract="0.66693131"
                        y3="4.69069042"
                        yFract="0.6687531"
                        z3="6.52427775"
                        zFract="0.30186904"/>
                  <atom elementType="C"
                        id="a37"
                        x3="4.24419454"
                        xFract="0.35633928"
                        y3="2.35237381"
                        yFract="0.33537862"
                        z3="8.6849334"
                        zFract="0.4018395"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.91789842"
                        xFract="0.38106542"
                        y3="1.44034986"
                        yFract="0.2053511"
                        z3="9.2013046"
                        zFract="0.42573126"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.92970328"
                        xFract="0.25188216"
                        y3="3.27300095"
                        yFract="0.4666327"
                        z3="9.19301777"
                        zFract="0.42534784"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="6.30119816"
                        xFract="0.61072701"
                        y3="2.34661504"
                        yFract="0.33455759"
                        z3="9.06561856"
                        zFract="0.41945326"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
               </bondArray>
               <formula concise="CH2BrRh36">
                  <atomArray count="1 2 1 36" elementType="C H Br Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3796.512699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH2Br.36Rh/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,40;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:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:40RhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhCHHBr2/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1s2s4;s2s3s5s10;s3s6s11;s4s5s7s10s11;s5s6s8s11s12s13;s6s9s12s14;s7s8s13s14;s8s9s14s15s16;s9s15s17;s12s15;s10s11s13;s11s12s14s19s20;s15s18s19;s13s14s16s20s21;s14s15s17s19s21s22s23;s18s22;s16s17s23s24;s17s18s22s24s25s26;s26;s26s27s28;s25s27s29;s20;s20s21s23s31;s19s21s24s32;s22s25s30;s23s24s26s28s29s32s33;s22s24s27s29s30s33s34s35;s32;s37;s37;s33s37;/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">337.0000</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 Rh 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Rh C H Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">102.906 12.011 1.000 79.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">9.000 4.000 1.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 1 2 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">8.099166000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">4.049583000 7.014084000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 21.612941000</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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                  <atom elementType="Rh"
                        id="a4"
                        x3="1.34986"
                        xFract="-0.00000027"
                        y3="2.33803"
                        yFract="0.33333362"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a5"
                        x3="4.04958"
                        xFract="0.33333282"
                        y3="2.33803"
                        yFract="0.33333362"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a6"
                        x3="6.74931"
                        xFract="0.66666714"
                        y3="2.33803"
                        yFract="0.33333362"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a7"
                        x3="2.69972"
                        xFract="-0.00000053"
                        y3="4.67606"
                        yFract="0.66666724"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
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                        y3="4.67606"
                        yFract="0.66666724"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a9"
                        x3="8.09917"
                        xFract="0.66666688"
                        y3="4.67606"
                        yFract="0.66666724"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
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                        x3="1.34986"
                        xFract="0.11111118"
                        y3="0.77934"
                        yFract="0.11111073"
                        z3="2.2043"
                        zFract="0.10198982"/>
                  <atom elementType="Rh"
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                        xFract="0.44444426"
                        y3="0.77934"
                        yFract="0.11111073"
                        z3="2.2043"
                        zFract="0.10198982"/>
                  <atom elementType="Rh"
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                        y3="0.77934"
                        yFract="0.11111073"
                        z3="2.2043"
                        zFract="0.10198982"/>
                  <atom elementType="Rh"
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                        y3="3.11737"
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                        zFract="0.10198982"/>
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                        zFract="0.10198982"/>
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                        yFract="0.44444435"
                        z3="2.2043"
                        zFract="0.10198982"/>
                  <atom elementType="Rh"
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                        xFract="0.11111065"
                        y3="5.4554"
                        yFract="0.77777797"
                        z3="2.2043"
                        zFract="0.10198982"/>
                  <atom elementType="Rh"
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                        y3="5.4554"
                        yFract="0.77777797"
                        z3="2.2043"
                        zFract="0.10198982"/>
                  <atom elementType="Rh"
                        id="a18"
                        x3="9.44903"
                        xFract="0.77777805"
                        y3="5.4554"
                        yFract="0.77777797"
                        z3="2.2043"
                        zFract="0.10198982"/>
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                        id="a19"
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                        xFract="0.88758107"
                        y3="1.56701"
                        yFract="0.22340907"
                        z3="4.3817"
                        zFract="0.20273502"/>
                  <atom elementType="Rh"
                        id="a20"
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                        xFract="0.22275785"
                        y3="1.56835"
                        yFract="0.22360012"
                        z3="4.37046"
                        zFract="0.20221496"/>
                  <atom elementType="Rh"
                        id="a21"
                        x3="5.39606"
                        xFract="0.55479737"
                        y3="1.56346"
                        yFract="0.22290295"
                        z3="4.36804"
                        zFract="0.20210299"/>
                  <atom elementType="Rh"
                        id="a22"
                        x3="9.45309"
                        xFract="0.88960393"
                        y3="3.89372"
                        yFract="0.5551288"
                        z3="4.3516"
                        zFract="0.20134233"/>
                  <atom elementType="Rh"
                        id="a23"
                        x3="4.05316"
                        xFract="0.22372697"
                        y3="3.8818"
                        yFract="0.55342936"
                        z3="4.3706"
                        zFract="0.20222144"/>
                  <atom elementType="Rh"
                        id="a24"
                        x3="6.7472"
                        xFract="0.55636018"
                        y3="3.88178"
                        yFract="0.55342651"
                        z3="4.37164"
                        zFract="0.20226956"/>
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                        id="a25"
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                        xFract="0.8894356"
                        y3="6.23629"
                        yFract="0.88910968"
                        z3="4.35514"
                        zFract="0.20150613"/>
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                        id="a26"
                        x3="5.39958"
                        xFract="0.22207088"
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                        yFract="0.88922516"
                        z3="4.35165"
                        zFract="0.20134465"/>
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                        id="a27"
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                        xFract="0.55565753"
                        y3="6.23744"
                        yFract="0.88927364"
                        z3="4.35214"
                        zFract="0.20136732"/>
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                        id="a28"
                        x3="4.0610"
                        xFract="0.0019624"
                        y3="7.00633"
                        yFract="0.99889451"
                        z3="6.52477"
                        zFract="0.30189182"/>
                  <atom elementType="Rh"
                        id="a29"
                        x3="6.75169"
                        xFract="0.33366801"
                        y3="7.01352"
                        yFract="0.99991959"
                        z3="6.52495"
                        zFract="0.30190014"/>
                  <atom elementType="Rh"
                        id="a30"
                        x3="9.44853"
                        xFract="0.6688026"
                        y3="6.98326"
                        yFract="0.99560541"
                        z3="6.51697"
                        zFract="0.30153092"/>
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                        yFract="0.33437866"
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                        yFract="0.33428029"
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                        zFract="0.30980652"/>
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                        id="a33"
                        x3="6.75218"
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                        y3="2.34457"
                        yFract="0.33426603"
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                        zFract="0.3061129"/>
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                        id="a34"
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                        yFract="0.66811147"
                        z3="6.53087"
                        zFract="0.30217405"/>
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                        id="a35"
                        x3="5.40243"
                        xFract="0.33066926"
                        y3="4.7186"
                        yFract="0.67273218"
                        z3="6.52062"
                        zFract="0.3016998"/>
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                        id="a36"
                        x3="8.10976"
                        xFract="0.66693152"
                        y3="4.69069"
                        yFract="0.66875304"
                        z3="6.52428"
                        zFract="0.30186914"/>
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                        id="a37"
                        x3="4.24419"
                        xFract="0.35633899"
                        y3="2.35237"
                        yFract="0.33537808"
                        z3="8.68493"
                        zFract="0.40183934"/>
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                        id="a38"
                        x3="3.9179"
                        xFract="0.38106561"
                        y3="1.44035"
                        yFract="0.20535112"
                        z3="9.2013"
                        zFract="0.42573105"/>
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                        id="a39"
                        x3="3.9297"
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                        y3="3.2730"
                        yFract="0.46663256"
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                        zFract="0.42534794"/>
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                        id="a40"
                        x3="6.3012"
                        xFract="0.61072688"
                        y3="2.34662"
                        yFract="0.3345583"
                        z3="9.06562"
                        zFract="0.41945333"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
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                  <bond atomRefs2="a2 a11" order="S"/>
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                  <bond atomRefs2="a3 a6" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
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                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a11 a21" order="S"/>
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                  <bond atomRefs2="a14 a21" order="S"/>
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                  <bond atomRefs2="a15 a17" order="S"/>
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                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
               </bondArray>
               <formula concise="CH2BrRh36">
                  <atomArray count="1 2 1 36" elementType="C H Br Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3796.512699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH2Br.36Rh/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,40;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:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:40RhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhCHHBr2/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1s2s4;s2s3s5s10;s3s6s11;s4s5s7s10s11;s5s6s8s11s12s13;s6s9s12s14;s7s8s13s14;s8s9s14s15s16;s9s15s17;s12s15;s10s11s13;s11s12s14s19s20;s15s18s19;s13s14s16s20s21;s14s15s17s19s21s22s23;s18s22;s16s17s23s24;s17s18s22s24s25s26;s26;s26s27s28;s25s27s29;s20;s20s21s23s31;s19s21s24s32;s22s25s30;s23s24s26s28s29s32s33;s22s24s27s29s30s33s34s35;s32;s37;s37;s33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
