<?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">2019-05-24T07:12:48.000+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="8.37958783"
                        xFract="0.88778623"
                        y3="1.61580415"
                        yFract="0.22243464"
                        z3="4.55458561"
                        zFract="0.20845998"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="2.7953988"
                        xFract="0.22222249"
                        y3="1.61324709"
                        yFract="0.22208263"
                        z3="4.52954981"
                        zFract="0.20731411"/>
                  <atom elementType="Pt"
                        id="a21"
                        x3="5.59964185"
                        xFract="0.55639186"
                        y3="1.61540942"
                        yFract="0.2223803"
                        z3="4.55477067"
                        zFract="0.20846845"/>
                  <atom elementType="Pt"
                        id="a22"
                        x3="9.77781951"
                        xFract="0.88747922"
                        y3="4.04207303"
                        yFract="0.55643938"
                        z3="4.55835626"
                        zFract="0.20863256"/>
                  <atom elementType="Pt"
                        id="a23"
                        x3="4.19990705"
                        xFract="0.2225344"
                        y3="4.04139543"
                        yFract="0.5563461"
                        z3="4.55622601"
                        zFract="0.20853506"/>
                  <atom elementType="Pt"
                        id="a24"
                        x3="6.98954501"
                        xFract="0.55554154"
                        y3="4.03514628"
                        yFract="0.55548583"
                        z3="4.55959159"
                        zFract="0.2086891"/>
                  <atom elementType="Pt"
                        id="a25"
                        x3="11.18310734"
                        xFract="0.88886331"
                        y3="6.45599463"
                        yFract="0.88874437"
                        z3="4.55085953"
                        zFract="0.20828944"/>
                  <atom elementType="Pt"
                        id="a26"
                        x3="5.58943112"
                        xFract="0.22258079"
                        y3="6.44744797"
                        yFract="0.88756782"
                        z3="4.55648339"
                        zFract="0.20854684"/>
                  <atom elementType="Pt"
                        id="a27"
                        x3="8.38935136"
                        xFract="0.55647613"
                        y3="6.44610417"
                        yFract="0.88738283"
                        z3="4.55791951"
                        zFract="0.20861257"/>
                  <atom elementType="Pt"
                        id="a28"
                        x3="4.1935747"
                        xFract="0.00010953"
                        y3="7.26189383"
                        yFract="0.99968597"
                        z3="6.8543282"
                        zFract="0.31371748"/>
                  <atom elementType="Pt"
                        id="a29"
                        x3="2.79434867"
                        xFract="0.33239666"
                        y3="0.01077931"
                        yFract="0.0014839"
                        z3="6.84296096"
                        zFract="0.31319721"/>
                  <atom elementType="Pt"
                        id="a30"
                        x3="9.78331441"
                        xFract="0.66657607"
                        y3="7.26094876"
                        yFract="0.99955587"
                        z3="6.85434634"
                        zFract="0.31371831"/>
                  <atom elementType="Pt"
                        id="a31"
                        x3="1.40825993"
                        xFract="0.00182164"
                        y3="2.41271255"
                        yFract="0.33213855"
                        z3="6.84304093"
                        zFract="0.31320087"/>
                  <atom elementType="Pt"
                        id="a32"
                        x3="4.18020737"
                        xFract="0.33233005"
                        y3="2.41212495"
                        yFract="0.33205766"
                        z3="6.84271102"
                        zFract="0.31318577"/>
                  <atom elementType="Pt"
                        id="a33"
                        x3="6.98671928"
                        xFract="0.66678312"
                        y3="2.41409536"
                        yFract="0.33232891"
                        z3="6.89191719"
                        zFract="0.3154379"/>
                  <atom elementType="Pt"
                        id="a34"
                        x3="11.18151971"
                        xFract="0.99987761"
                        y3="4.84039018"
                        yFract="0.66633722"
                        z3="6.8545633"
                        zFract="0.31372824"/>
                  <atom elementType="Pt"
                        id="a35"
                        x3="5.58997806"
                        xFract="0.33339949"
                        y3="4.83838243"
                        yFract="0.66606083"
                        z3="6.89939579"
                        zFract="0.31578019"/>
                  <atom elementType="Pt"
                        id="a36"
                        x3="8.38032626"
                        xFract="0.66623615"
                        y3="4.83584026"
                        yFract="0.66571087"
                        z3="6.90581124"
                        zFract="0.31607382"/>
                  <atom elementType="C"
                        id="a37"
                        x3="6.99082455"
                        xFract="0.555402"
                        y3="4.03938979"
                        yFract="0.55607"
                        z3="8.85738297"
                        zFract="0.4053958"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.01671617"
                        xFract="0.48702868"
                        y3="5.07758692"
                        yFract="0.69899017"
                        z3="9.21355483"
                        zFract="0.42169752"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.87608242"
                        xFract="0.69869918"
                        y3="3.49082995"
                        yFract="0.48055422"
                        z3="9.20498139"
                        zFract="0.42130512"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.07419203"
                        xFract="0.48045352"
                        y3="3.5406133"
                        yFract="0.48740749"
                        z3="9.19571797"
                        zFract="0.42088114"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a25" 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 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a34" 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 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
               </bondArray>
               <formula concise="CH3Pt36">
                  <atomArray count="1 3 36" elementType="C H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7034.818700000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH3.36Pt/h1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:40PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtC3HHH/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1s2s4;s2s3s5s10;s3s6s11;s4s5s7s10s11;s5s6s8s11s12s13;s6s9s12s14;s7s8s13s14;s8s9s14s15s16;s9s15s17;s12s15;s10s11s13;s11s12s14s19s20;s15s18s19;s13s14s16s20s21;s14s15s17s19s21s22s23;s18s22;s16s17s23s24;s17s18s22s24s25s26;s26;s20;s25s27;s20s29;s20s21s23s29s31;s19s21s24s32;s22s25s30;s23s24s26s28s32s33;s22s24s27s30s33s34s35;;s37;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0500</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">367.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Pt 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Pt C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">195.080 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">36 1 3</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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                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
               </bondArray>
               <formula concise="CH3Pt36">
                  <atomArray count="1 3 36" elementType="C H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7034.818700000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH3.36Pt/h1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:40PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtC3HHH/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1s2s4;s2s3s5s10;s3s6s11;s4s5s7s10s11;s5s6s8s11s12s13;s6s9s12s14;s7s8s13s14;s8s9s14s15s16;s9s15s17;s12s15;s10s11s13;s11s12s14s19s20;s15s18s19;s13s14s16s20s21;s14s15s17s19s21s22s23;s18s22;s16s17s23s24;s17s18s22s24s25s26;s26;s20;s25s27;s20s29;s20s21s23s29s31;s19s21s24s32;s22s25s30;s23s24s26s28s32s33;s22s24s27s30s33s34s35;;s37;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
