<?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 Oct 02 2019 15:04:02) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-10-24T15:20:32.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="2.86415874"
                        xFract="0.337978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.39371295"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27302674"
                        xFract="0.337978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69248774"
                        xFract="0.837978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10135574"
                        xFract="0.837978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.73989495"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13530936"
                        xFract="0.487977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.81698516"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54417736"
                        xFract="0.487977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96363836"
                        xFract="0.987977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37250636"
                        xFract="0.987977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="4.16316716"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.19120686"
                        xFract="0.14242706"
                        y3="0.67112991"
                        yFract="0.13682818"
                        z3="5.85857022"
                        zFract="0.24841992"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="3.9947044"
                        xFract="0.63772086"
                        y3="0.67424565"
                        yFract="0.13746341"
                        z3="6.06051291"
                        zFract="0.2497246"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="2.57956459"
                        xFract="0.13828564"
                        y3="3.12866144"
                        yFract="0.63786317"
                        z3="6.05976319"
                        zFract="0.24967788"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.41399078"
                        xFract="0.63717009"
                        y3="3.15025948"
                        yFract="0.64226652"
                        z3="6.203245"
                        zFract="0.24835223"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.52875948"
                        xFract="0.29898262"
                        y3="1.4578888"
                        yFract="0.29723049"
                        z3="8.30698707"
                        zFract="0.34925088"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="5.36085499"
                        xFract="0.79880881"
                        y3="1.46615672"
                        yFract="0.29891613"
                        z3="8.36319875"
                        zFract="0.34418915"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="3.93084595"
                        xFract="0.29771245"
                        y3="3.91104599"
                        yFract="0.79737365"
                        z3="8.48698527"
                        zFract="0.3495655"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.76344639"
                        xFract="0.79767526"
                        y3="3.91884759"
                        yFract="0.79896422"
                        z3="8.65429964"
                        zFract="0.34929326"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.69622178"
                        xFract="0.27220704"
                        y3="3.75377339"
                        yFract="0.76530933"
                        z3="10.49318909"
                        zFract="0.43692074"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.57422233"
                        xFract="0.77492115"
                        y3="3.81351298"
                        yFract="0.77748888"
                        z3="10.627933"
                        zFract="0.43504514"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.34033829"
                        xFract="0.2772782"
                        y3="1.34361578"
                        yFract="0.27393281"
                        z3="10.27945232"
                        zFract="0.43496393"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.47188908"
                        xFract="0.36523387"
                        y3="4.18799143"
                        yFract="0.85383655"
                        z3="10.89526729"
                        zFract="0.45154628"/>
                  <atom elementType="H"
                        id="a21"
                        x3="7.46634153"
                        xFract="0.91381844"
                        y3="3.99876942"
                        yFract="0.81525847"
                        z3="10.99411303"
                        zFract="0.4481959"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.95338109"
                        xFract="0.31693519"
                        y3="2.02026567"
                        yFract="0.41188639"
                        z3="10.64203597"
                        zFract="0.44794555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="H3O3Pt16">
                  <atomArray count="3 3 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3169.2462000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3H2O.16Pt/h3*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;3*+1/p-3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:17;18;19;1;2;3;4;5;6;7;8;9;10;11;12;14;13;15;16/rA:22PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtOOOHHH/rB:s1;s1s2;s2s3;s1s2s3;s2s4s5;s3s4s5s6;s4s6s7;;s5s9;s5s9s10;s5s6s7s10s11;s9s10s11;s10s12s13;s11s12s13s14;s12s14s15;s15;s16;s13;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-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">181.0000</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">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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>
            </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 05Jan2001|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Pt O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">195.080 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 3 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 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="25">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3000">-20.0540 -19.4442 -19.2867 -9.5474 -8.3475 -8.2495 -7.3018 -7.2803 -7.0438 -6.9573 -6.9174 -6.9089 -6.7851 -6.7124 -6.7007 -6.6261 -6.3937 -6.2775 -6.2360 -6.2034 -6.1843 -6.1528 -5.9715 -5.9378 -5.9219 -5.5308 -5.4434 -5.1738 -5.0768 -4.9981 -4.5007 -4.3050 -4.1776 -4.1461 -4.1455 -4.1119 -4.0586 -4.0478 -4.0267 -4.0185 -3.9863 -3.9381 -3.9222 -3.7858 -3.7790 -3.7082 -3.6983 -3.5825 -3.4856 -3.3933 -3.3907 -3.2642 -3.1050 -3.1023 -2.8862 -2.8262 -2.7075 -2.5879 -2.4896 -2.3459 -2.2646 -2.1467 -2.1406 -2.0583 -2.0335 -1.8716 -1.7910 -1.6266 -1.5883 -1.3603 -1.3278 -1.2917 -1.0608 -1.0108 -0.9287 -0.8862 -0.8487 -0.8193 -0.7820 -0.7692 -0.7196 -0.6938 -0.6717 -0.6131 -0.5870 -0.5516 -0.5445 -0.4344 -0.4124 -0.4053 -0.2329 -0.2280 -0.2093 -0.1729 -0.1676 -0.1665 0.4816 0.7582 0.8044 1.8823 1.9492 1.9560 1.9735 2.1132 2.1751 2.3737 2.3987 2.4653 2.6141 4.6016 4.7746 5.0331 5.0685 5.0755 5.3581 5.4795 5.5270 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                        id="a14"
                        x3="5.36085"
                        xFract="0.79880759"
                        y3="1.46616"
                        yFract="0.2989168"
                        z3="8.3632"
                        zFract="0.34418921"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="3.93085"
                        xFract="0.29771276"
                        y3="3.91105"
                        yFract="0.79737447"
                        z3="8.48699"
                        zFract="0.34956569"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.76345"
                        xFract="0.79767565"
                        y3="3.91885"
                        yFract="0.79896471"
                        z3="8.6543"
                        zFract="0.34929326"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.69622"
                        xFract="0.27220707"
                        y3="3.75377"
                        yFract="0.76530864"
                        z3="10.49319"
                        zFract="0.43692079"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.57422"
                        xFract="0.77492104"
                        y3="3.81351"
                        yFract="0.77748827"
                        z3="10.62793"
                        zFract="0.43504502"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.34034"
                        xFract="0.27727807"
                        y3="1.34362"
                        yFract="0.27393367"
                        z3="10.27945"
                        zFract="0.43496382"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.47189"
                        xFract="0.36523418"
                        y3="4.18799"
                        yFract="0.85383626"
                        z3="10.89527"
                        zFract="0.4515464"/>
                  <atom elementType="H"
                        id="a21"
                        x3="7.46634"
                        xFract="0.91381811"
                        y3="3.99877"
                        yFract="0.81525859"
                        z3="10.99411"
                        zFract="0.44819577"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.95338"
                        xFract="0.31693456"
                        y3="2.02027"
                        yFract="0.41188727"
                        z3="10.64204"
                        zFract="0.44794572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="H3O3Pt16">
                  <atomArray count="3 3 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3169.2462000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3H2O.16Pt/h3*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;3*+1/p-3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:17;18;19;1;2;3;4;5;6;7;8;9;10;11;12;14;13;15;16/rA:22PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtOOOHHH/rB:s1;s1s2;s2s3;s1s2s3;s2s4s5;s3s4s5s6;s4s6s7;;s5s9;s5s9s10;s5s6s7s10s11;s9s10s11;s10s12s13;s11s12s13s14;s12s14s15;s15;s16;s13;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
