<?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">2019-05-19T00:41:58.000+02:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.387946</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.387946587535831</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.848729</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="Pt"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="2.79598197"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.59196403"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="1.39799099"
                        xFract="0.0000"
                        y3="2.42139164"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.19397296"
                        xFract="0.33333333"
                        y3="2.42139164"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="6.98995501"
                        xFract="0.66666667"
                        y3="2.42139164"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="2.79598201"
                        xFract="0.0000"
                        y3="4.84278336"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="5.59196399"
                        xFract="0.33333333"
                        y3="4.84278336"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="8.38794604"
                        xFract="0.66666667"
                        y3="4.84278336"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="1.39799099"
                        xFract="0.11111111"
                        y3="0.80713055"
                        yFract="0.11111111"
                        z3="2.28290968"
                        zFract="0.10448707"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="4.19397296"
                        xFract="0.44444444"
                        y3="0.80713055"
                        yFract="0.11111111"
                        z3="2.28290968"
                        zFract="0.10448707"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="6.98995501"
                        xFract="0.77777778"
                        y3="0.80713055"
                        yFract="0.11111111"
                        z3="2.28290968"
                        zFract="0.10448707"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.79598197"
                        xFract="0.11111111"
                        y3="3.22852219"
                        yFract="0.44444444"
                        z3="2.28290968"
                        zFract="0.10448707"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="5.59196394"
                        xFract="0.44444444"
                        y3="3.22852219"
                        yFract="0.44444444"
                        z3="2.28290968"
                        zFract="0.10448707"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="8.387946"
                        xFract="0.77777778"
                        y3="3.22852219"
                        yFract="0.44444444"
                        z3="2.28290968"
                        zFract="0.10448707"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="4.193973"
                        xFract="0.11111111"
                        y3="5.64991391"
                        yFract="0.77777778"
                        z3="2.28290968"
                        zFract="0.10448707"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="6.98995497"
                        xFract="0.44444444"
                        y3="5.64991391"
                        yFract="0.77777778"
                        z3="2.28290968"
                        zFract="0.10448707"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="9.78593703"
                        xFract="0.77777778"
                        y3="5.64991391"
                        yFract="0.77777778"
                        z3="2.28290968"
                        zFract="0.10448707"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="8.38099692"
                        xFract="0.88640136"
                        y3="1.63836464"
                        yFract="0.22554036"
                        z3="4.60394036"
                        zFract="0.21071891"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="2.8186634"
                        xFract="0.22467344"
                        y3="1.6179343"
                        yFract="0.22272788"
                        z3="4.522558"
                        zFract="0.2069941"/>
                  <atom elementType="Pt"
                        id="a21"
                        x3="5.6205254"
                        xFract="0.55807535"
                        y3="1.62712246"
                        yFract="0.22399274"
                        z3="4.56910125"
                        zFract="0.20912435"/>
                  <atom elementType="Pt"
                        id="a22"
                        x3="9.80452987"
                        xFract="0.89009078"
                        y3="4.05039509"
                        yFract="0.55758501"
                        z3="4.55787494"
                        zFract="0.20861053"/>
                  <atom elementType="Pt"
                        id="a23"
                        x3="4.21603498"
                        xFract="0.22436027"
                        y3="4.04280294"
                        yFract="0.55653986"
                        z3="4.53900703"
                        zFract="0.20774696"/>
                  <atom elementType="Pt"
                        id="a24"
                        x3="7.01345657"
                        xFract="0.55757923"
                        y3="4.04695805"
                        yFract="0.55711186"
                        z3="4.56732517"
                        zFract="0.20904306"/>
                  <atom elementType="Pt"
                        id="a25"
                        x3="11.20925273"
                        xFract="0.8911818"
                        y3="6.46759596"
                        yFract="0.89034143"
                        z3="4.55232449"
                        zFract="0.20835649"/>
                  <atom elementType="Pt"
                        id="a26"
                        x3="5.61422794"
                        xFract="0.22375601"
                        y3="6.47332332"
                        yFract="0.89112987"
                        z3="4.53814575"
                        zFract="0.20770754"/>
                  <atom elementType="Pt"
                        id="a27"
                        x3="8.41402593"
                        xFract="0.55866897"
                        y3="6.45698343"
                        yFract="0.88888049"
                        z3="4.56040305"
                        zFract="0.20872624"/>
                  <atom elementType="Pt"
                        id="a28"
                        x3="4.26196502"
                        xFract="0.00868268"
                        y3="7.25579563"
                        yFract="0.99884648"
                        z3="6.87089194"
                        zFract="0.31447559"/>
                  <atom elementType="Pt"
                        id="a29"
                        x3="2.84557331"
                        xFract="0.33777931"
                        y3="0.02130198"
                        yFract="0.00293247"
                        z3="6.85955267"
                        zFract="0.3139566"/>
                  <atom elementType="Pt"
                        id="a30"
                        x3="5.64902647"
                        xFract="0.67261748"
                        y3="0.01237961"
                        yFract="0.0017042"
                        z3="6.86423748"
                        zFract="0.31417102"/>
                  <atom elementType="Pt"
                        id="a31"
                        x3="1.49866982"
                        xFract="0.01217428"
                        y3="2.41890032"
                        yFract="0.33299037"
                        z3="6.83891436"
                        zFract="0.313012"/>
                  <atom elementType="Pt"
                        id="a32"
                        x3="4.21650613"
                        xFract="0.33516997"
                        y3="2.43373689"
                        yFract="0.3350328"
                        z3="6.84401167"
                        zFract="0.3132453"/>
                  <atom elementType="Pt"
                        id="a33"
                        x3="7.08772915"
                        xFract="0.67869324"
                        y3="2.41601521"
                        yFract="0.3325932"
                        z3="6.95509826"
                        zFract="0.31832965"/>
                  <atom elementType="Pt"
                        id="a34"
                        x3="2.86018994"
                        xFract="0.00619825"
                        y3="4.86394441"
                        yFract="0.66957974"
                        z3="6.85876896"
                        zFract="0.31392073"/>
                  <atom elementType="Pt"
                        id="a35"
                        x3="5.61334926"
                        xFract="0.33273261"
                        y3="4.88855122"
                        yFract="0.67296716"
                        z3="6.84265443"
                        zFract="0.31318318"/>
                  <atom elementType="Pt"
                        id="a36"
                        x3="8.47266677"
                        xFract="0.67345633"
                        y3="4.89088142"
                        yFract="0.67328794"
                        z3="6.89974953"
                        zFract="0.31579638"/>
                  <atom elementType="C"
                        id="a37"
                        x3="7.13022164"
                        xFract="0.6592968"
                        y3="2.77141265"
                        yFract="0.38151788"
                        z3="9.17610677"
                        zFract="0.41998355"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.7467324"
                        xFract="0.79384231"
                        y3="1.88451644"
                        yFract="0.25942608"
                        z3="9.35314112"
                        zFract="0.42808628"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.28405442"
                        xFract="0.55620011"
                        y3="2.80363268"
                        yFract="0.38595335"
                        z3="9.8757791"
                        zFract="0.45200703"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.2203759"
                        xFract="0.52178083"
                        y3="3.19339358"
                        yFract="0.43960857"
                        z3="8.17997493"
                        zFract="0.37439134"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="8.22654418"
                        xFract="0.67978303"
                        y3="4.37266803"
                        yFract="0.60194971"
                        z3="9.53814676"
                        zFract="0.43655385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 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 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" 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 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="CH3BrPt36">
                  <atomArray count="1 3 1 36" elementType="C H Br Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7114.722700000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH3Br.36Pt/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,41;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/rA:41PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtC5HHH2Br2/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;s21s29;s20s29;s20s21s23s29s30s31;s19s21s24s30s32;s23s28s31s32;s23s24s26s28s32s33s34;s22s24s27s33s35;s33;s37;s37;s33s37;s36s37;/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">374.0000</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 Pt 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Pt C H Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">195.08 12.01 1.00 79.90</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 4.00 1.00 7.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 1 3 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">8.387946000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">4.193973000 7.264175000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 21.848729000</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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2912">-15.1775 -11.3255 -7.6599 -6.7234 -6.2132 -5.4772 -5.1789 -5.1443 -5.1382 -5.1210 -5.1195 -5.0960 -5.0862 -4.9645 -4.5699 -4.5592 -4.5389 -4.5287 -4.5248 -4.5013 -4.3787 -4.0969 -4.0784 -4.0538 -4.0500 -4.0397 -4.0012 -3.8379 -3.8140 -3.7989 -3.7960 -3.7928 -3.7144 -3.6428 -3.6018 -3.5986 -3.5914 -3.5799 -3.5662 -3.5282 -3.5189 -3.5119 -3.4991 -3.4572 -3.4306 -2.9728 -2.9226 -2.9100 -2.9013 -2.8804 -2.8726 -2.8471 -2.8384 -2.8245 -2.7884 -2.7519 -2.6530 -2.6378 -2.5591 -2.3880 -2.1162 -2.0983 -2.0631 -2.0382 -2.0345 -1.9997 -1.9616 -1.9328 -1.8645 -1.8532 -1.8357 -1.8216 -1.8166 -1.8034 -1.7977 -1.7941 -1.7856 -1.7741 -1.7669 -1.7380 -1.6872 -1.6832 -1.6680 -1.6078 -1.5923 -1.5774 -1.5595 -1.5555 -1.5245 -1.3738 -1.3429 -1.3382 -1.3274 -1.3131 -1.2954 -1.2885 -1.2702 -1.2636 -1.2423 -1.2232 -1.2130 -1.1605 -1.1456 -1.1371 -1.0844 -1.0786 -1.0730 -1.0100 -0.9645 -0.9493 -0.9314 -0.8941 -0.8000 -0.7127 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                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="CH3BrPt36">
                  <atomArray count="1 3 1 36" elementType="C H Br Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7114.722700000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH3Br.36Pt/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,41;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/rA:41PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtC5HHH2Br2/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;s21s29;s20s29;s20s21s23s29s30s31;s19s21s24s30s32;s23s28s31s32;s23s24s26s28s32s33s34;s22s24s27s33s35;s33;s37;s37;s33s37;s36s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
