<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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">2020-04-22T14:41:37.000+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="2.7959792"
                        xFract="0.333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.5919668"
                        xFract="0.666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="1.3979896"
                        xFract="0.0000"
                        y3="2.42138925"
                        yFract="0.333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.19396881"
                        xFract="0.333333"
                        y3="2.42138925"
                        yFract="0.333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="6.9899564"
                        xFract="0.666667"
                        y3="2.42138925"
                        yFract="0.333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="2.7959834"
                        xFract="0.0000"
                        y3="4.84278575"
                        yFract="0.666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="5.5919626"
                        xFract="0.333333"
                        y3="4.84278575"
                        yFract="0.666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="8.38795019"
                        xFract="0.666667"
                        y3="4.84278575"
                        yFract="0.666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="1.3979896"
                        xFract="0.111111"
                        y3="0.80712975"
                        yFract="0.111111"
                        z3="2.28290815"
                        zFract="0.104487"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="4.19396881"
                        xFract="0.444444"
                        y3="0.80712975"
                        yFract="0.111111"
                        z3="2.28290815"
                        zFract="0.104487"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="6.9899564"
                        xFract="0.777778"
                        y3="0.80712975"
                        yFract="0.111111"
                        z3="2.28290815"
                        zFract="0.104487"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.7959792"
                        xFract="0.111111"
                        y3="3.22851899"
                        yFract="0.444444"
                        z3="2.28290815"
                        zFract="0.104487"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="5.59195841"
                        xFract="0.444444"
                        y3="3.22851899"
                        yFract="0.444444"
                        z3="2.28290815"
                        zFract="0.104487"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="8.387946"
                        xFract="0.777778"
                        y3="3.22851899"
                        yFract="0.444444"
                        z3="2.28290815"
                        zFract="0.104487"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="4.193973"
                        xFract="0.111111"
                        y3="5.6499155"
                        yFract="0.777778"
                        z3="2.28290815"
                        zFract="0.104487"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="6.9899522"
                        xFract="0.444444"
                        y3="5.6499155"
                        yFract="0.777778"
                        z3="2.28290815"
                        zFract="0.104487"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="9.7859398"
                        xFract="0.777778"
                        y3="5.6499155"
                        yFract="0.777778"
                        z3="2.28290815"
                        zFract="0.104487"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="8.38995751"
                        xFract="0.89002796"
                        y3="1.60119633"
                        yFract="0.2204237"
                        z3="4.57019063"
                        zFract="0.20917421"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="2.79925377"
                        xFract="0.22260174"
                        y3="1.61441422"
                        yFract="0.2222433"
                        z3="4.54626321"
                        zFract="0.20807907"/>
                  <atom elementType="Pt"
                        id="a21"
                        x3="5.59429437"
                        xFract="0.55589552"
                        y3="1.6133583"
                        yFract="0.22209794"
                        z3="4.55019336"
                        zFract="0.20825895"/>
                  <atom elementType="Pt"
                        id="a22"
                        x3="9.78653257"
                        xFract="0.88882689"
                        y3="4.03758508"
                        yFract="0.55582156"
                        z3="4.539184"
                        zFract="0.20775506"/>
                  <atom elementType="Pt"
                        id="a23"
                        x3="4.19620931"
                        xFract="0.22256864"
                        y3="4.0344933"
                        yFract="0.55539594"
                        z3="4.54915423"
                        zFract="0.20821139"/>
                  <atom elementType="Pt"
                        id="a24"
                        x3="6.99396487"
                        xFract="0.55610275"
                        y3="4.03464825"
                        yFract="0.55541727"
                        z3="4.54180607"
                        zFract="0.20787507"/>
                  <atom elementType="Pt"
                        id="a25"
                        x3="11.19590105"
                        xFract="0.89003132"
                        y3="6.46118474"
                        yFract="0.88945885"
                        z3="4.57008379"
                        zFract="0.20916932"/>
                  <atom elementType="Pt"
                        id="a26"
                        x3="5.58561582"
                        xFract="0.22122705"
                        y3="6.46050728"
                        yFract="0.88936559"
                        z3="4.56791989"
                        zFract="0.20907028"/>
                  <atom elementType="Pt"
                        id="a27"
                        x3="8.39215201"
                        xFract="0.55629645"
                        y3="6.45356549"
                        yFract="0.88840997"
                        z3="4.53899501"
                        zFract="0.20774641"/>
                  <atom elementType="Pt"
                        id="a28"
                        x3="4.19800811"
                        xFract="0.00051521"
                        y3="7.26367886"
                        yFract="0.9999317"
                        z3="6.93485148"
                        zFract="0.31740297"/>
                  <atom elementType="Pt"
                        id="a29"
                        x3="7.01325878"
                        xFract="0.33612351"
                        y3="7.26400168"
                        yFract="0.99997614"
                        z3="6.84503528"
                        zFract="0.31329215"/>
                  <atom elementType="Pt"
                        id="a30"
                        x3="5.57694004"
                        xFract="0.66478554"
                        y3="0.00130741"
                        yFract="0.00017998"
                        z3="6.85521723"
                        zFract="0.31375817"/>
                  <atom elementType="Pt"
                        id="a31"
                        x3="1.410222"
                        xFract="0.00041416"
                        y3="2.43655931"
                        yFract="0.33542134"
                        z3="6.84721535"
                        zFract="0.31339193"/>
                  <atom elementType="Pt"
                        id="a32"
                        x3="4.19501633"
                        xFract="0.33350085"
                        y3="2.42076503"
                        yFract="0.33324707"
                        z3="6.86592026"
                        zFract="0.31424804"/>
                  <atom elementType="Pt"
                        id="a33"
                        x3="6.98234912"
                        xFract="0.66498012"
                        y3="2.43272063"
                        yFract="0.3348929"
                        z3="6.85446978"
                        zFract="0.31372396"/>
                  <atom elementType="Pt"
                        id="a34"
                        x3="2.79040978"
                        xFract="0.00064229"
                        y3="4.82380054"
                        yFract="0.66405346"
                        z3="6.8555218"
                        zFract="0.31377211"/>
                  <atom elementType="Pt"
                        id="a35"
                        x3="5.60193788"
                        xFract="0.33582323"
                        y3="4.82388452"
                        yFract="0.66406502"
                        z3="6.8506574"
                        zFract="0.31354947"/>
                  <atom elementType="Pt"
                        id="a36"
                        x3="8.38947588"
                        xFract="0.66689618"
                        y3="4.84209871"
                        yFract="0.66657242"
                        z3="6.86027499"
                        zFract="0.31398966"/>
                  <atom elementType="C"
                        id="a37"
                        x3="1.44982367"
                        xFract="0.10753826"
                        y3="0.94881501"
                        yFract="0.13061566"
                        z3="10.13017325"
                        zFract="0.46365046"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.50468566"
                        xFract="0.12363978"
                        y3="0.80991026"
                        yFract="0.11149377"
                        z3="11.21564717"
                        zFract="0.51333179"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.25322468"
                        xFract="0.01271566"
                        y3="1.98591147"
                        yFract="0.27338431"
                        z3="9.83929216"
                        zFract="0.45033705"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.32404803"
                        xFract="0.23941405"
                        y3="0.54707853"
                        yFract="0.07531186"
                        z3="9.60373228"
                        zFract="0.43955565"/>
                  <atom elementType="Cl"
                        id="a41"
                        x3="12.48234947"
                        xFract="0.99584454"
                        y3="7.15208747"
                        yFract="0.98456982"
                        z3="9.52610964"
                        zFract="0.43600292"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" 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 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" 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 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a22" 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 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" 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 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" 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 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
               </bondArray>
               <formula concise="CH3ClPt36">
                  <atomArray count="1 3 1 36" elementType="C H Cl Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7070.271700000007</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH3.Cl.36Pt/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/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:41PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtC3HHHCl0/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1s2s4;s2s3s5s10;s3s6s11;s4s5s7s10s11;s5s6s8s11s12s13;s6s9s12s14;s7s8s13s14;s8s9s14s15s16;s9s15s17;s12s15;s10s11s13;s11s12s14s19s20;s15s18s19;s13s14s16s20s21;s14s15s17s19s21s22s23;s18s22;s16s17s23s24;s17s18s22s24s25s26;s26;s26s27s28;s21;s20;s20s21s23s30s31;s19s21s24s30s32;s23s28s31s32;s23s24s26s28s29s32s33s34;s22s24s27s29s33s35;;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">2</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 Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Pt C H Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">195.08 12.01 1.00 35.45</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>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
               </bondArray>
               <formula concise="CH3ClPt36">
                  <atomArray count="1 3 1 36" elementType="C H Cl Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7070.271700000007</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH3.Cl.36Pt/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/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:41PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtC3HHHCl0/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1s2s4;s2s3s5s10;s3s6s11;s4s5s7s10s11;s5s6s8s11s12s13;s6s9s12s14;s7s8s13s14;s8s9s14s15s16;s9s15s17;s12s15;s10s11s13;s11s12s14s19s20;s15s18s19;s13s14s16s20s21;s14s15s17s19s21s22s23;s18s22;s16s17s23s24;s17s18s22s24s25s26;s26;s26s27s28;s21;s20;s20s21s23s30s31;s19s21s24s30s32;s23s28s31s32;s23s24s26s28s29s32s33s34;s22s24s27s29s33s35;;s37;s37;s37;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
