<?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">2022-10-24T15:18:08.000</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="1.15998175"
                        xFract="0.13416122"
                        y3="0.69816675"
                        yFract="0.14234038"
                        z3="5.86475845"
                        zFract="0.24872782"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="3.98822101"
                        xFract="0.63408711"
                        y3="0.69874028"
                        yFract="0.14245731"
                        z3="6.03768127"
                        zFract="0.24871993"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="2.56853909"
                        xFract="0.13136671"
                        y3="3.17759768"
                        yFract="0.64784016"
                        z3="6.04412156"
                        zFract="0.24895786"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.39725398"
                        xFract="0.63144387"
                        y3="3.17750964"
                        yFract="0.64782221"
                        z3="6.21746662"
                        zFract="0.24896793"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.43267963"
                        xFract="0.27685628"
                        y3="1.5085114"
                        yFract="0.30755129"
                        z3="8.22753906"
                        zFract="0.34600174"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="5.26119609"
                        xFract="0.77690673"
                        y3="1.50834095"
                        yFract="0.30751654"
                        z3="8.40064871"
                        zFract="0.34600231"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="3.83311229"
                        xFract="0.27607695"
                        y3="3.95395659"
                        yFract="0.80612215"
                        z3="8.5122766"
                        zFract="0.35084826"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.66097678"
                        xFract="0.77595417"
                        y3="3.95435698"
                        yFract="0.80620378"
                        z3="8.68673248"
                        zFract="0.35090772"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.62756002"
                        xFract="0.2514969"
                        y3="3.8381785"
                        yFract="0.78251762"
                        z3="10.5031251"
                        zFract="0.43740139"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.45600334"
                        xFract="0.75074712"
                        y3="3.84576036"
                        yFract="0.78406339"
                        z3="10.67810852"
                        zFract="0.4374711"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.52982996"
                        xFract="0.41214326"
                        y3="3.82694807"
                        yFract="0.78022799"
                        z3="10.88192193"
                        zFract="0.4513694"/>
                  <atom elementType="H"
                        id="a20"
                        x3="7.35863075"
                        xFract="0.91155074"
                        y3="3.83360369"
                        yFract="0.78158492"
                        z3="11.05561294"
                        zFract="0.45138386"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" 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 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <formula concise="H2O2Pt16">
                  <atomArray count="2 2 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3153.2468000000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2H2O.16Pt/h2*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;2*+1/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:17;18;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:20PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtOOHH/rB:s1;s1s2;s2s3;s1s2s3;s2s4s5;s3s4s5s6;s4s6s7;;s5s9;s5s9s10;s5s6s7s10s11;s9s10s11;s10s12s13;s11s12s13s14;s12s14s15;s15;s16;s17;s18;/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">174.0000</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 2 2</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="2900">-19.9164 -19.3573 -9.6646 -8.4012 -8.1641 -7.3569 -7.2264 -7.1179 -7.0902 -7.0508 -6.9241 -6.9186 -6.8704 -6.7524 -6.5538 -6.4944 -6.3976 -6.2767 -6.2544 -6.2479 -6.1226 -6.1180 -6.1052 -5.5961 -5.5274 -5.3989 -5.0458 -4.7602 -4.5008 -4.4159 -4.3747 -4.3621 -4.3518 -4.2923 -4.2573 -4.2088 -4.2069 -4.1319 -4.1206 -4.0287 -4.0169 -3.9863 -3.7987 -3.7913 -3.7702 -3.6116 -3.6054 -3.4280 -3.4133 -3.2701 -3.1912 -3.0522 -3.0041 -2.9223 -2.7294 -2.6786 -2.5592 -2.4550 -2.3248 -2.3000 -2.1980 -2.0698 -2.0424 -1.8206 -1.8059 -1.6694 -1.5267 -1.4744 -1.4584 -1.3641 -1.2257 -1.0818 -1.0773 -1.0432 -1.0212 -1.0202 -0.9939 -0.9333 -0.9116 -0.8918 -0.8797 -0.7425 -0.7366 -0.7333 -0.6463 -0.5525 -0.5055 -0.4058 -0.4049 -0.4042 -0.3985 -0.3495 0.3606 0.3795 0.5840 1.4817 1.7275 1.7511 1.8092 1.9722 2.0327 2.0733 2.2295 2.2558 2.2733 4.4299 4.6288 4.7564 4.8478 4.8860 4.9580 5.2613 5.3659 5.5298 5.9762 6.2496 -19.8911 -19.3877 -9.4980 -8.2416 -8.0748 -7.1997 -7.0928 -7.0761 -7.0243 -6.9393 -6.8472 -6.8191 -6.7728 -6.6924 -6.4698 -6.4185 -6.3486 -6.2501 -6.1382 -6.1201 -6.0568 -5.9824 -5.9695 -5.5565 -5.4765 -5.3452 -5.0292 -4.7928 -4.6048 -4.5307 -4.3915 -4.3697 -4.3277 -4.2938 -4.2828 -4.2305 -4.1989 -4.0948 -4.0497 -4.0106 -3.9813 -3.9752 -3.8841 -3.8121 -3.6897 -3.6286 -3.5213 -3.4949 -3.4728 -3.4117 -3.3532 -3.1576 -3.0774 -3.0095 -2.8756 -2.7764 -2.6722 -2.5568 -2.4241 -2.3754 -2.3082 -2.0877 -2.0037 -1.8959 -1.8867 -1.7798 -1.7300 -1.6810 -1.5745 -1.5216 -1.5115 -1.3927 -1.3225 -1.2176 -1.1887 -1.1563 -1.1149 -1.0866 -1.0484 -0.9803 -0.9693 -0.9574 -0.8882 -0.8608 -0.8342 -0.8029 -0.7357 -0.6970 -0.6272 -0.6243 -0.5778 -0.2040 0.1970 0.2435 0.7091 0.7128 1.4046 1.4120 1.5494 1.7566 2.2729 2.3853 3.2439 3.2591 3.7167 4.5413 4.7564 4.8107 4.8921 4.9409 5.2721 5.5331 5.6378 6.0694 6.1132 6.3354 -19.8189 -19.4712 -9.0232 -7.8375 -7.8103 -7.1819 -6.9494 -6.7566 -6.7313 -6.6288 -6.6264 -6.5937 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                  <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 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" 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 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" 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 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <formula concise="H2O2Pt16">
                  <atomArray count="2 2 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3153.2468000000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2H2O.16Pt/h2*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;2*+1/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:17;18;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:20PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtOOHH/rB:s1;s1s2;s2s3;s1s2s3;s2s4s5;s3s4s5s6;s4s6s7;;s5s9;s5s9s10;s5s6s7s10s11;s9s10s11;s10s12s13;s11s12s13s14;s12s14s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
