<?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">2019-05-19T00:47:56.000+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="2.69972197"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a3"
                        x3="5.39944403"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a4"
                        x3="1.34986099"
                        xFract="0.0000"
                        y3="2.33802798"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a5"
                        x3="4.04958296"
                        xFract="0.33333333"
                        y3="2.33802798"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a6"
                        x3="6.74930501"
                        xFract="0.66666667"
                        y3="2.33802798"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a7"
                        x3="2.69972201"
                        xFract="0.0000"
                        y3="4.67605602"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a8"
                        x3="5.39944399"
                        xFract="0.33333333"
                        y3="4.67605602"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a9"
                        x3="8.09916604"
                        xFract="0.66666667"
                        y3="4.67605602"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a10"
                        x3="1.34986099"
                        xFract="0.11111111"
                        y3="0.77934266"
                        yFract="0.11111111"
                        z3="2.20431379"
                        zFract="0.10199046"/>
                  <atom elementType="Rh"
                        id="a11"
                        x3="4.04958296"
                        xFract="0.44444444"
                        y3="0.77934266"
                        yFract="0.11111111"
                        z3="2.20431379"
                        zFract="0.10199046"/>
                  <atom elementType="Rh"
                        id="a12"
                        x3="6.74930501"
                        xFract="0.77777778"
                        y3="0.77934266"
                        yFract="0.11111111"
                        z3="2.20431379"
                        zFract="0.10199046"/>
                  <atom elementType="Rh"
                        id="a13"
                        x3="2.69972197"
                        xFract="0.11111111"
                        y3="3.11737064"
                        yFract="0.44444444"
                        z3="2.20431379"
                        zFract="0.10199046"/>
                  <atom elementType="Rh"
                        id="a14"
                        x3="5.39944395"
                        xFract="0.44444444"
                        y3="3.11737064"
                        yFract="0.44444444"
                        z3="2.20431379"
                        zFract="0.10199046"/>
                  <atom elementType="Rh"
                        id="a15"
                        x3="8.099166"
                        xFract="0.77777778"
                        y3="3.11737064"
                        yFract="0.44444444"
                        z3="2.20431379"
                        zFract="0.10199046"/>
                  <atom elementType="Rh"
                        id="a16"
                        x3="4.049583"
                        xFract="0.11111111"
                        y3="5.45539868"
                        yFract="0.77777778"
                        z3="2.20431379"
                        zFract="0.10199046"/>
                  <atom elementType="Rh"
                        id="a17"
                        x3="6.74930497"
                        xFract="0.44444444"
                        y3="5.45539868"
                        yFract="0.77777778"
                        z3="2.20431379"
                        zFract="0.10199046"/>
                  <atom elementType="Rh"
                        id="a18"
                        x3="9.44902703"
                        xFract="0.77777778"
                        y3="5.45539868"
                        yFract="0.77777778"
                        z3="2.20431379"
                        zFract="0.10199046"/>
                  <atom elementType="Rh"
                        id="a19"
                        x3="8.07969957"
                        xFract="0.88550387"
                        y3="1.5724541"
                        yFract="0.22418524"
                        z3="4.38935749"
                        zFract="0.20308932"/>
                  <atom elementType="Rh"
                        id="a20"
                        x3="2.69754083"
                        xFract="0.22200864"
                        y3="1.5579036"
                        yFract="0.22211077"
                        z3="4.3525915"
                        zFract="0.20138821"/>
                  <atom elementType="Rh"
                        id="a21"
                        x3="5.4006018"
                        xFract="0.55539885"
                        y3="1.562889"
                        yFract="0.22282154"
                        z3="4.36773201"
                        zFract="0.20208874"/>
                  <atom elementType="Rh"
                        id="a22"
                        x3="9.44625857"
                        xFract="0.88869727"
                        y3="3.89460633"
                        yFract="0.55525516"
                        z3="4.35158672"
                        zFract="0.20134172"/>
                  <atom elementType="Rh"
                        id="a23"
                        x3="4.05348599"
                        xFract="0.22297107"
                        y3="3.89296855"
                        yFract="0.55502166"
                        z3="4.35532597"
                        zFract="0.20151473"/>
                  <atom elementType="Rh"
                        id="a24"
                        x3="6.750284"
                        xFract="0.55662363"
                        y3="3.88342588"
                        yFract="0.55366116"
                        z3="4.37247995"
                        zFract="0.20230842"/>
                  <atom elementType="Rh"
                        id="a25"
                        x3="10.80113488"
                        xFract="0.88880285"
                        y3="6.23984002"
                        yFract="0.88961581"
                        z3="4.35332569"
                        zFract="0.20142218"/>
                  <atom elementType="Rh"
                        id="a26"
                        x3="5.39916566"
                        xFract="0.22214436"
                        y3="6.2353515"
                        yFract="0.88897588"
                        z3="4.35533634"
                        zFract="0.20151521"/>
                  <atom elementType="Rh"
                        id="a27"
                        x3="8.09863793"
                        xFract="0.55535757"
                        y3="6.23660407"
                        yFract="0.88915446"
                        z3="4.35201444"
                        zFract="0.20136151"/>
                  <atom elementType="Rh"
                        id="a28"
                        x3="4.0582764"
                        xFract="0.00218307"
                        y3="6.99851694"
                        yFract="0.9977806"
                        z3="6.52531366"
                        zFract="0.30191697"/>
                  <atom elementType="Rh"
                        id="a29"
                        x3="2.69992668"
                        xFract="0.33332763"
                        y3="0.00043452"
                        yFract="0.00006195"
                        z3="6.52645417"
                        zFract="0.30196974"/>
                  <atom elementType="Rh"
                        id="a30"
                        x3="9.44282825"
                        xFract="0.66791827"
                        y3="6.98578975"
                        yFract="0.99596608"
                        z3="6.52321396"
                        zFract="0.30181982"/>
                  <atom elementType="Rh"
                        id="a31"
                        x3="1.38163908"
                        xFract="0.00341291"
                        y3="2.34519237"
                        yFract="0.33435476"
                        z3="6.52547965"
                        zFract="0.30192465"/>
                  <atom elementType="Rh"
                        id="a32"
                        x3="4.03153462"
                        xFract="0.3307308"
                        y3="2.34327605"
                        yFract="0.33408155"
                        z3="6.55807412"
                        zFract="0.30343275"/>
                  <atom elementType="Rh"
                        id="a33"
                        x3="6.75436444"
                        xFract="0.66741665"
                        y3="2.33627032"
                        yFract="0.33308274"
                        z3="6.70051659"
                        zFract="0.31002336"/>
                  <atom elementType="Rh"
                        id="a34"
                        x3="10.79514754"
                        xFract="0.99936362"
                        y3="4.67850457"
                        yFract="0.66701576"
                        z3="6.53350302"
                        zFract="0.30229588"/>
                  <atom elementType="Rh"
                        id="a35"
                        x3="5.39192116"
                        xFract="0.3304227"
                        y3="4.70385691"
                        yFract="0.67063025"
                        z3="6.5237692"
                        zFract="0.30184551"/>
                  <atom elementType="Rh"
                        id="a36"
                        x3="8.11123088"
                        xFract="0.66731907"
                        y3="4.68780097"
                        yFract="0.66834115"
                        z3="6.5234824"
                        zFract="0.30183224"/>
                  <atom elementType="C"
                        id="a37"
                        x3="6.75838074"
                        xFract="0.66980828"
                        y3="2.30967656"
                        yFract="0.32929126"
                        z3="8.90247198"
                        zFract="0.4119047"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.61469001"
                        xFract="0.52321657"
                        y3="2.38515911"
                        yFract="0.34005283"
                        z3="7.88889053"
                        zFract="0.36500773"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.52916843"
                        xFract="0.71237997"
                        y3="1.31546634"
                        yFract="0.18754642"
                        z3="9.30687345"
                        zFract="0.43061578"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.23042384"
                        xFract="0.54879273"
                        y3="3.0928548"
                        yFract="0.44094921"
                        z3="9.46399131"
                        zFract="0.4378854"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.83942907"
                        xFract="0.78916491"
                        y3="2.50775247"
                        yFract="0.357531"
                        z3="8.95050371"
                        zFract="0.41412706"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" 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 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" 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 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" 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 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" 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 a26" order="S"/>
                  <bond atomRefs2="a17 a27" 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 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" 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 a28" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
               </bondArray>
               <formula concise="CH4Rh36">
                  <atomArray count="1 4 36" elementType="C H Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3716.608699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH3.36Rh.H/h1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37;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;38/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:41RhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhCHHHH/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;s20;s25s27;s20s29;s20s21s23s29s31;s19s21s24s32;s22s25s30;s23s24s26s28s32s33;s22s24s27s30s33s34s35;s33;s33;s37;s37;s37;/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">332.0000</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="3">PAW_PBE Rh 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Rh C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">102.91 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">9.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">36 1 4</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="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="6.7493"
                        xFract="0.66666591"
                        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"
                        id="a8"
                        x3="5.39944"
                        xFract="0.33333255"
                        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"
                        id="a10"
                        x3="1.34986"
                        xFract="0.11111118"
                        y3="0.77934"
                        yFract="0.11111073"
                        z3="2.20431"
                        zFract="0.10199028"/>
                  <atom elementType="Rh"
                        id="a11"
                        x3="4.04958"
                        xFract="0.44444426"
                        y3="0.77934"
                        yFract="0.11111073"
                        z3="2.20431"
                        zFract="0.10199028"/>
                  <atom elementType="Rh"
                        id="a12"
                        x3="6.74931"
                        xFract="0.77777859"
                        y3="0.77934"
                        yFract="0.11111073"
                        z3="2.20431"
                        zFract="0.10199028"/>
                  <atom elementType="Rh"
                        id="a13"
                        x3="2.69972"
                        xFract="0.11111091"
                        y3="3.11737"
                        yFract="0.44444435"
                        z3="2.20431"
                        zFract="0.10199028"/>
                  <atom elementType="Rh"
                        id="a14"
                        x3="5.39944"
                        xFract="0.444444"
                        y3="3.11737"
                        yFract="0.44444435"
                        z3="2.20431"
                        zFract="0.10199028"/>
                  <atom elementType="Rh"
                        id="a15"
                        x3="8.09917"
                        xFract="0.77777832"
                        y3="3.11737"
                        yFract="0.44444435"
                        z3="2.20431"
                        zFract="0.10199028"/>
                  <atom elementType="Rh"
                        id="a16"
                        x3="4.04958"
                        xFract="0.11111065"
                        y3="5.4554"
                        yFract="0.77777797"
                        z3="2.20431"
                        zFract="0.10199028"/>
                  <atom elementType="Rh"
                        id="a17"
                        x3="6.7493"
                        xFract="0.44444373"
                        y3="5.4554"
                        yFract="0.77777797"
                        z3="2.20431"
                        zFract="0.10199028"/>
                  <atom elementType="Rh"
                        id="a18"
                        x3="9.44903"
                        xFract="0.77777805"
                        y3="5.4554"
                        yFract="0.77777797"
                        z3="2.20431"
                        zFract="0.10199028"/>
                  <atom elementType="Rh"
                        id="a19"
                        x3="8.0797"
                        xFract="0.88550422"
                        y3="1.57245"
                        yFract="0.22418465"
                        z3="4.38936"
                        zFract="0.20308944"/>
                  <atom elementType="Rh"
                        id="a20"
                        x3="2.69754"
                        xFract="0.22200879"
                        y3="1.5579"
                        yFract="0.22211026"
                        z3="4.35259"
                        zFract="0.20138814"/>
                  <atom elementType="Rh"
                        id="a21"
                        x3="5.4006"
                        xFract="0.55539856"
                        y3="1.56289"
                        yFract="0.22282168"
                        z3="4.36773"
                        zFract="0.20208865"/>
                  <atom elementType="Rh"
                        id="a22"
                        x3="9.44626"
                        xFract="0.88869719"
                        y3="3.89461"
                        yFract="0.55525568"
                        z3="4.35159"
                        zFract="0.20134187"/>
                  <atom elementType="Rh"
                        id="a23"
                        x3="4.05349"
                        xFract="0.22297146"
                        y3="3.89297"
                        yFract="0.55502187"
                        z3="4.35533"
                        zFract="0.20151492"/>
                  <atom elementType="Rh"
                        id="a24"
                        x3="6.75028"
                        xFract="0.55662284"
                        y3="3.88343"
                        yFract="0.55366175"
                        z3="4.37248"
                        zFract="0.20230842"/>
                  <atom elementType="Rh"
                        id="a25"
                        x3="10.80113"
                        xFract="0.88880225"
                        y3="6.23984"
                        yFract="0.88961581"
                        z3="4.35333"
                        zFract="0.20142238"/>
                  <atom elementType="Rh"
                        id="a26"
                        x3="5.39917"
                        xFract="0.222145"
                        y3="6.23535"
                        yFract="0.88897567"
                        z3="4.35534"
                        zFract="0.20151538"/>
                  <atom elementType="Rh"
                        id="a27"
                        x3="8.09864"
                        xFract="0.55535812"
                        y3="6.2366"
                        yFract="0.88915388"
                        z3="4.35201"
                        zFract="0.2013613"/>
                  <atom elementType="Rh"
                        id="a28"
                        x3="4.05828"
                        xFract="0.0021833"
                        y3="6.99852"
                        yFract="0.99778104"
                        z3="6.52531"
                        zFract="0.3019168"/>
                  <atom elementType="Rh"
                        id="a29"
                        x3="2.69993"
                        xFract="0.33332836"
                        y3="0.00043"
                        yFract="0.00006131"
                        z3="6.52645"
                        zFract="0.30196955"/>
                  <atom elementType="Rh"
                        id="a30"
                        x3="9.44283"
                        xFract="0.66791847"
                        y3="6.98579"
                        yFract="0.99596612"
                        z3="6.52321"
                        zFract="0.30181964"/>
                  <atom elementType="Rh"
                        id="a31"
                        x3="1.38164"
                        xFract="0.00341319"
                        y3="2.34519"
                        yFract="0.33435442"
                        z3="6.52548"
                        zFract="0.30192467"/>
                  <atom elementType="Rh"
                        id="a32"
                        x3="4.03153"
                        xFract="0.33072995"
                        y3="2.34328"
                        yFract="0.33408211"
                        z3="6.55807"
                        zFract="0.30343256"/>
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                        id="a33"
                        x3="6.75436"
                        xFract="0.66741612"
                        y3="2.33627"
                        yFract="0.33308269"
                        z3="6.70052"
                        zFract="0.31002352"/>
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                        id="a34"
                        x3="10.79515"
                        xFract="0.99936425"
                        y3="4.6785"
                        yFract="0.66701511"
                        z3="6.5335"
                        zFract="0.30229574"/>
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                        id="a35"
                        x3="5.39192"
                        xFract="0.33042234"
                        y3="4.70386"
                        yFract="0.67063069"
                        z3="6.52377"
                        zFract="0.30184555"/>
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                        id="a36"
                        x3="8.11123"
                        xFract="0.66731903"
                        y3="4.6878"
                        yFract="0.66834101"
                        z3="6.52348"
                        zFract="0.30183213"/>
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                        id="a37"
                        x3="6.75838"
                        xFract="0.66980794"
                        y3="2.30968"
                        yFract="0.32929175"
                        z3="8.90247"
                        zFract="0.41190461"/>
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                        id="a38"
                        x3="5.61469"
                        xFract="0.52321651"
                        y3="2.38516"
                        yFract="0.34005296"
                        z3="7.88889"
                        zFract="0.36500771"/>
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                        id="a39"
                        x3="6.52917"
                        xFract="0.7123799"
                        y3="1.31547"
                        yFract="0.18754694"
                        z3="9.30687"
                        zFract="0.43061562"/>
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                        id="a40"
                        x3="6.23042"
                        xFract="0.5487926"
                        y3="3.09285"
                        yFract="0.44094853"
                        z3="9.46399"
                        zFract="0.43788534"/>
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                        id="a41"
                        x3="7.83943"
                        xFract="0.7891652"
                        y3="2.50775"
                        yFract="0.35753065"
                        z3="8.9505"
                        zFract="0.41412689"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
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                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" 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="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" 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"/>
                  <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 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" 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 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" 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 a26" order="S"/>
                  <bond atomRefs2="a17 a27" 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 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" 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 a28" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
               </bondArray>
               <formula concise="CH4Rh36">
                  <atomArray count="1 4 36" elementType="C H Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3716.608699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH3.36Rh.H/h1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37;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;38/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:41RhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhRhCHHHH/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;s20;s25s27;s20s29;s20s21s23s29s31;s19s21s24s32;s22s25s30;s23s24s26s28s32s33;s22s24s27s30s33s34s35;s33;s33;s37;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
