<?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">2019-05-19T00:39:26.000+02:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.143749</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.143748303092686</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.649343</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="Br"
                        id="a1"
                        x3="7.40263049"
                        xFract="0.73350721"
                        y3="2.47532915"
                        yFract="0.35097645"
                        z3="9.08166384"
                        zFract="0.41948912"/>
                  <atom elementType="C"
                        id="a2"
                        x3="4.06478919"
                        xFract="0.33395924"
                        y3="2.32979718"
                        yFract="0.3303415"
                        z3="8.80733787"
                        zFract="0.40681779"/>
                  <atom elementType="H"
                        id="a3"
                        x3="4.0953367"
                        xFract="0.40382685"
                        y3="1.3971973"
                        yFract="0.19810834"
                        z3="9.38879961"
                        zFract="0.43367596"/>
                  <atom elementType="H"
                        id="a4"
                        x3="4.02737609"
                        xFract="0.2639283"
                        y3="3.25280935"
                        yFract="0.46121522"
                        z3="9.4040139"
                        zFract="0.43437872"/>
                  <atom elementType="Ir"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a6"
                        x3="2.71458029"
                        xFract="0.333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a7"
                        x3="5.42916871"
                        xFract="0.666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a8"
                        x3="9.50103898"
                        xFract="1.0000"
                        y3="2.35089532"
                        yFract="0.333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a9"
                        x3="4.07187026"
                        xFract="0.333333"
                        y3="2.35089532"
                        yFract="0.333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a10"
                        x3="6.78645869"
                        xFract="0.666667"
                        y3="2.35089532"
                        yFract="0.333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a11"
                        x3="2.71458402"
                        xFract="0.0000"
                        y3="4.70179768"
                        yFract="0.666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a12"
                        x3="5.42916431"
                        xFract="0.333333"
                        y3="4.70179768"
                        yFract="0.666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a13"
                        x3="8.14375274"
                        xFract="0.666667"
                        y3="4.70179768"
                        yFract="0.666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a14"
                        x3="1.35729009"
                        xFract="0.111111"
                        y3="0.78363177"
                        yFract="0.111111"
                        z3="2.21643809"
                        zFract="0.102379"/>
                  <atom elementType="Ir"
                        id="a15"
                        x3="4.07187037"
                        xFract="0.444444"
                        y3="0.78363177"
                        yFract="0.111111"
                        z3="2.21643809"
                        zFract="0.102379"/>
                  <atom elementType="Ir"
                        id="a16"
                        x3="6.7864588"
                        xFract="0.777778"
                        y3="0.78363177"
                        yFract="0.111111"
                        z3="2.21643809"
                        zFract="0.102379"/>
                  <atom elementType="Ir"
                        id="a17"
                        x3="2.71458006"
                        xFract="0.111111"
                        y3="3.13452709"
                        yFract="0.444444"
                        z3="2.21643809"
                        zFract="0.102379"/>
                  <atom elementType="Ir"
                        id="a18"
                        x3="5.42916035"
                        xFract="0.444444"
                        y3="3.13452709"
                        yFract="0.444444"
                        z3="2.21643809"
                        zFract="0.102379"/>
                  <atom elementType="Ir"
                        id="a19"
                        x3="8.14374878"
                        xFract="0.777778"
                        y3="3.13452709"
                        yFract="0.444444"
                        z3="2.21643809"
                        zFract="0.102379"/>
                  <atom elementType="Ir"
                        id="a20"
                        x3="4.07187411"
                        xFract="0.111111"
                        y3="5.48542946"
                        yFract="0.777778"
                        z3="2.21643809"
                        zFract="0.102379"/>
                  <atom elementType="Ir"
                        id="a21"
                        x3="6.7864544"
                        xFract="0.444444"
                        y3="5.48542946"
                        yFract="0.777778"
                        z3="2.21643809"
                        zFract="0.102379"/>
                  <atom elementType="Ir"
                        id="a22"
                        x3="9.50104283"
                        xFract="0.777778"
                        y3="5.48542946"
                        yFract="0.777778"
                        z3="2.21643809"
                        zFract="0.102379"/>
                  <atom elementType="Ir"
                        id="a23"
                        x3="8.14391246"
                        xFract="0.88867756"
                        y3="1.57052929"
                        yFract="0.22268505"
                        z3="4.43139038"
                        zFract="0.20468937"/>
                  <atom elementType="Ir"
                        id="a24"
                        x3="2.72808996"
                        xFract="0.22251642"
                        y3="1.58651027"
                        yFract="0.22495099"
                        z3="4.43687069"
                        zFract="0.20494251"/>
                  <atom elementType="Ir"
                        id="a25"
                        x3="5.42406451"
                        xFract="0.5533605"
                        y3="1.58939137"
                        yFract="0.2253595"
                        z3="4.4598558"
                        zFract="0.20600421"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="9.50344958"
                        xFract="0.8894676"
                        y3="3.91417296"
                        yFract="0.55498984"
                        z3="4.42329547"
                        zFract="0.20431546"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="4.0743134"
                        xFract="0.22370948"
                        y3="3.90140921"
                        yFract="0.55318007"
                        z3="4.43293051"
                        zFract="0.20476051"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="6.78310649"
                        xFract="0.556063"
                        y3="3.90520144"
                        yFract="0.55371777"
                        z3="4.4346984"
                        zFract="0.20484217"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="10.86275814"
                        xFract="0.88901318"
                        y3="6.27497435"
                        yFract="0.88972742"
                        z3="4.4160607"
                        zFract="0.20398128"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="5.42987295"
                        xFract="0.22200165"
                        y3="6.27339694"
                        yFract="0.88950376"
                        z3="4.41661708"
                        zFract="0.20400698"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="8.146552"
                        xFract="0.55557382"
                        y3="6.27365853"
                        yFract="0.88954085"
                        z3="4.41490679"
                        zFract="0.20392798"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="4.07962657"
                        xFract="0.00255983"
                        y3="7.03001344"
                        yFract="0.99678427"
                        z3="6.61093452"
                        zFract="0.30536421"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="6.7878847"
                        xFract="0.33451593"
                        y3="7.03848486"
                        yFract="0.99798543"
                        z3="6.6194451"
                        zFract="0.30575732"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="9.50620247"
                        xFract="0.66927767"
                        y3="7.02480545"
                        yFract="0.99604583"
                        z3="6.61468614"
                        zFract="0.3055375"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="1.37940824"
                        xFract="0.00276423"
                        y3="2.35021473"
                        yFract="0.3332365"
                        z3="6.61542373"
                        zFract="0.30557157"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="4.08592446"
                        xFract="0.33501135"
                        y3="2.35156412"
                        yFract="0.33342783"
                        z3="6.93513473"
                        zFract="0.32033927"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="6.80475464"
                        xFract="0.668447"
                        y3="2.35747724"
                        yFract="0.33426625"
                        z3="6.65583807"
                        zFract="0.30743834"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="10.85327547"
                        xFract="0.99856766"
                        y3="4.71324145"
                        yFract="0.66828961"
                        z3="6.61766054"
                        zFract="0.30567489"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="5.42756703"
                        xFract="0.33073701"
                        y3="4.73564857"
                        yFract="0.67146671"
                        z3="6.61482772"
                        zFract="0.30554404"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="8.15024982"
                        xFract="0.66468908"
                        y3="4.74095029"
                        yFract="0.67221844"
                        z3="6.61106312"
                        zFract="0.30537015"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
               </bondArray>
               <formula concise="CH2BrIr36">
                  <atomArray count="1 2 1 36" elementType="C H Br Ir"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7011.726699999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH2.BrH.36Ir/h1H2;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;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;39;40;37/CRV:1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:40BrC3HHIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIr/rB:;s2;s2;;s5;s6;;s6s7;s7s8s9;s9;s9s10s11;s8s10s12;s5s6;s6s7s9s14;s7s10s15;s9s11s14s15;s9s10s12s15s16s17;s8s10s13s16s18;s11s12s17s18;s12s13s18s19s20;s13s19s21;s16s19;s14s15s17;s15s16s18s23s24;s19s22s23;s17s18s20s24s25;s18s19s21s23s25s26s27;s22s26;s20s21s27s28;s21s22s26s28s29s30;s30;s30s31s32;s29s31s33;s24;s2s35;s1s23s25s28s36;s26s29s34;s27s28s30s32s33s36s37;s26s28s31s33s34s37s38s39;/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 Br 06Sep2000|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Ir 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Br C H Ir</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">79.90 12.01 1.00192 .22</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">7.00 4.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">1 1 2 36</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">8.143749000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">4.071874000 7.052693000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 21.649343000</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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                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="7.40263"
                        xFract="0.73350709"
                        y3="2.47533"
                        yFract="0.35097657"
                        z3="9.08166"
                        zFract="0.41948894"/>
                  <atom elementType="C"
                        id="a2"
                        x3="4.06479"
                        xFract="0.33395914"
                        y3="2.3298"
                        yFract="0.3303419"
                        z3="8.80734"
                        zFract="0.40681789"/>
                  <atom elementType="H"
                        id="a3"
                        x3="4.09534"
                        xFract="0.40382706"
                        y3="1.3972"
                        yFract="0.19810872"
                        z3="9.3888"
                        zFract="0.43367598"/>
                  <atom elementType="H"
                        id="a4"
                        x3="4.02738"
                        xFract="0.26392873"
                        y3="3.25281"
                        yFract="0.46121531"
                        z3="9.40401"
                        zFract="0.43437854"/>
                  <atom elementType="Ir"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a6"
                        x3="2.71458"
                        xFract="0.33333296"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a7"
                        x3="5.42917"
                        xFract="0.66666716"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a8"
                        x3="9.50104"
                        xFract="0.99999979"
                        y3="2.3509"
                        yFract="0.33333366"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a9"
                        x3="4.07187"
                        xFract="0.33333264"
                        y3="2.3509"
                        yFract="0.33333366"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a10"
                        x3="6.78646"
                        xFract="0.66666683"
                        y3="2.3509"
                        yFract="0.33333366"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a11"
                        x3="2.71458"
                        xFract="-0.00000066"
                        y3="4.7018"
                        yFract="0.66666733"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a12"
                        x3="5.42916"
                        xFract="0.33333231"
                        y3="4.7018"
                        yFract="0.66666733"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a13"
                        x3="8.14375"
                        xFract="0.6666665"
                        y3="4.7018"
                        yFract="0.66666733"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a14"
                        x3="1.35729"
                        xFract="0.11111111"
                        y3="0.78363"
                        yFract="0.11111075"
                        z3="2.21644"
                        zFract="0.10237909"/>
                  <atom elementType="Ir"
                        id="a15"
                        x3="4.07187"
                        xFract="0.44444408"
                        y3="0.78363"
                        yFract="0.11111075"
                        z3="2.21644"
                        zFract="0.10237909"/>
                  <atom elementType="Ir"
                        id="a16"
                        x3="6.78646"
                        xFract="0.77777827"
                        y3="0.78363"
                        yFract="0.11111075"
                        z3="2.21644"
                        zFract="0.10237909"/>
                  <atom elementType="Ir"
                        id="a17"
                        x3="2.71458"
                        xFract="0.11111079"
                        y3="3.13453"
                        yFract="0.44444441"
                        z3="2.21644"
                        zFract="0.10237909"/>
                  <atom elementType="Ir"
                        id="a18"
                        x3="5.42916"
                        xFract="0.44444375"
                        y3="3.13453"
                        yFract="0.44444441"
                        z3="2.21644"
                        zFract="0.10237909"/>
                  <atom elementType="Ir"
                        id="a19"
                        x3="8.14375"
                        xFract="0.77777794"
                        y3="3.13453"
                        yFract="0.44444441"
                        z3="2.21644"
                        zFract="0.10237909"/>
                  <atom elementType="Ir"
                        id="a20"
                        x3="4.07187"
                        xFract="0.11111046"
                        y3="5.48543"
                        yFract="0.77777808"
                        z3="2.21644"
                        zFract="0.10237909"/>
                  <atom elementType="Ir"
                        id="a21"
                        x3="6.78645"
                        xFract="0.44444342"
                        y3="5.48543"
                        yFract="0.77777808"
                        z3="2.21644"
                        zFract="0.10237909"/>
                  <atom elementType="Ir"
                        id="a22"
                        x3="9.50104"
                        xFract="0.77777761"
                        y3="5.48543"
                        yFract="0.77777808"
                        z3="2.21644"
                        zFract="0.10237909"/>
                  <atom elementType="Ir"
                        id="a23"
                        x3="8.14391"
                        xFract="0.88867721"
                        y3="1.57053"
                        yFract="0.22268515"
                        z3="4.43139"
                        zFract="0.20468935"/>
                  <atom elementType="Ir"
                        id="a24"
                        x3="2.72809"
                        xFract="0.22251644"
                        y3="1.58651"
                        yFract="0.22495095"
                        z3="4.43687"
                        zFract="0.20494248"/>
                  <atom elementType="Ir"
                        id="a25"
                        x3="5.42406"
                        xFract="0.55336004"
                        y3="1.58939"
                        yFract="0.22535931"
                        z3="4.45986"
                        zFract="0.2060044"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="9.50345"
                        xFract="0.88946786"
                        y3="3.91417"
                        yFract="0.55498942"
                        z3="4.4233"
                        zFract="0.20431567"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="4.07431"
                        xFract="0.22370901"
                        y3="3.90141"
                        yFract="0.55318018"
                        z3="4.43293"
                        zFract="0.20476049"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="6.78311"
                        xFract="0.55606353"
                        y3="3.9052"
                        yFract="0.55371757"
                        z3="4.4347"
                        zFract="0.20484224"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="10.86276"
                        xFract="0.88901372"
                        y3="6.27497"
                        yFract="0.8897268"
                        z3="4.41606"
                        zFract="0.20398125"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="5.42987"
                        xFract="0.22200107"
                        y3="6.2734"
                        yFract="0.88950419"
                        z3="4.41662"
                        zFract="0.20400711"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="8.14655"
                        xFract="0.55557347"
                        y3="6.27366"
                        yFract="0.88954106"
                        z3="4.41491"
                        zFract="0.20392813"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="4.07963"
                        xFract="0.0025605"
                        y3="7.03001"
                        yFract="0.99678378"
                        z3="6.61093"
                        zFract="0.305364"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="6.78788"
                        xFract="0.3345157"
                        y3="7.03848"
                        yFract="0.99798474"
                        z3="6.61945"
                        zFract="0.30575755"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="9.5062"
                        xFract="0.66927704"
                        y3="7.02481"
                        yFract="0.99604647"
                        z3="6.61469"
                        zFract="0.30553768"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="1.37941"
                        xFract="0.00276478"
                        y3="2.35021"
                        yFract="0.33323583"
                        z3="6.61542"
                        zFract="0.3055714"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="4.08592"
                        xFract="0.33501109"
                        y3="2.35156"
                        yFract="0.33342725"
                        z3="6.93513"
                        zFract="0.32033905"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="6.80475"
                        xFract="0.66844623"
                        y3="2.35748"
                        yFract="0.33426664"
                        z3="6.65584"
                        zFract="0.30743843"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="10.85328"
                        xFract="0.99856832"
                        y3="4.71324"
                        yFract="0.6682894"
                        z3="6.61766"
                        zFract="0.30567487"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="5.42757"
                        xFract="0.33073727"
                        y3="4.73565"
                        yFract="0.67146691"
                        z3="6.61483"
                        zFract="0.30554415"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="8.15025"
                        xFract="0.66468912"
                        y3="4.74095"
                        yFract="0.6722184"
                        z3="6.61106"
                        zFract="0.30537001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
               </bondArray>
               <formula concise="CH2BrIr36">
                  <atomArray count="1 2 1 36" elementType="C H Br Ir"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7011.726699999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH2.BrH.36Ir/h1H2;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;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;39;40;37/CRV:1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:40BrC3HHIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIrIr/rB:;s2;s2;;s5;s6;;s6s7;s7s8s9;s9;s9s10s11;s8s10s12;s5s6;s6s7s9s14;s7s10s15;s9s11s14s15;s9s10s12s15s16s17;s8s10s13s16s18;s11s12s17s18;s12s13s18s19s20;s13s19s21;s16s19;s14s15s17;s15s16s18s23s24;s19s22s23;s17s18s20s24s25;s18s19s21s23s25s26s27;s22s26;s20s21s27s28;s21s22s26s28s29s30;s30;s30s31s32;s29s31s33;s24;s2s35;s1s23s25s28s36;s26s29s34;s27s28s30s32s33s36s37;s26s28s31s33s34s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
