<?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">5.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">24Jun15 (build Dec 04 2017 09:28:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">IFC13.0_ompi</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2018-10-29T20:40:13.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">3.893939</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">3.893939</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">59.999955</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.03154858"
                        xFract="0.00810197"
                        y3="0.00740179"
                        yFract="0.00190085"
                        z3="2.64932921"
                        zFract="0.04415552"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.02833857"
                        xFract="0.00727761"
                        y3="0.01059992"
                        yFract="0.00272216"
                        z3="8.22076303"
                        zFract="0.13701282"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="0.02402502"
                        xFract="0.00616985"
                        y3="0.01488964"
                        yFract="0.0038238"
                        z3="13.74862609"
                        zFract="0.22914394"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="1.97739549"
                        xFract="0.50781368"
                        y3="1.9554901"
                        yFract="0.50218817"
                        z3="5.48811668"
                        zFract="0.09146868"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="1.97253823"
                        xFract="0.50656629"
                        y3="1.9603268"
                        yFract="0.50343028"
                        z3="10.96732457"
                        zFract="0.18278888"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="1.96997306"
                        xFract="0.50590753"
                        y3="1.96285046"
                        yFract="0.50407838"
                        z3="16.64810111"
                        zFract="0.27746856"/>
                  <atom elementType="Li"
                        id="a7"
                        x3="0.03112772"
                        xFract="0.00799389"
                        y3="0.00782055"
                        yFract="0.00200839"
                        z3="5.40270015"
                        zFract="0.09004507"/>
                  <atom elementType="Li"
                        id="a8"
                        x3="0.0254847"
                        xFract="0.00654471"
                        y3="0.01344149"
                        yFract="0.0034519"
                        z3="11.03613792"
                        zFract="0.18393577"/>
                  <atom elementType="Li"
                        id="a9"
                        x3="0.0209057"
                        xFract="0.00536878"
                        y3="0.0180215"
                        yFract="0.00462809"
                        z3="17.31089182"
                        zFract="0.28851508"/>
                  <atom elementType="Li"
                        id="a10"
                        x3="1.98011272"
                        xFract="0.50851149"
                        y3="1.95277735"
                        yFract="0.50149151"
                        z3="2.90462962"
                        zFract="0.04841053"/>
                  <atom elementType="Li"
                        id="a11"
                        x3="1.97639331"
                        xFract="0.50755631"
                        y3="1.9564857"
                        yFract="0.50244385"
                        z3="8.25412961"
                        zFract="0.13756893"/>
                  <atom elementType="Li"
                        id="a12"
                        x3="1.97112555"
                        xFract="0.5062035"
                        y3="1.9617278"
                        yFract="0.50379007"
                        z3="13.62349858"
                        zFract="0.22705848"/>
                  <atom elementType="K"
                        id="a13"
                        x3="0.02356351"
                        xFract="0.00605133"
                        y3="0.01530976"
                        yFract="0.00393169"
                        z3="26.05274306"
                        zFract="0.43421271"/>
                  <atom elementType="K"
                        id="a14"
                        x3="0.0234192"
                        xFract="0.00601427"
                        y3="0.01545462"
                        yFract="0.00396889"
                        z3="21.65440376"
                        zFract="0.360907"/>
                  <atom elementType="Nb"
                        id="a15"
                        x3="1.97058998"
                        xFract="0.50606596"
                        y3="1.96222159"
                        yFract="0.50391688"
                        z3="23.92344306"
                        zFract="0.39872435"/>
                  <atom elementType="Nb"
                        id="a16"
                        x3="1.970347"
                        xFract="0.50600356"
                        y3="1.96246746"
                        yFract="0.50398002"
                        z3="19.57893092"
                        zFract="0.32631576"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.97064737"
                        xFract="0.5060807"
                        y3="1.96216458"
                        yFract="0.50390224"
                        z3="25.77631487"
                        zFract="0.42960557"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.97048103"
                        xFract="0.50603798"
                        y3="1.96233109"
                        yFract="0.503945"
                        z3="21.43906152"
                        zFract="0.35731796"/>
                  <atom elementType="O"
                        id="a19"
                        x3="0.02370576"
                        xFract="0.00608786"
                        y3="1.96203157"
                        yFract="0.50386808"
                        z3="23.66912125"
                        zFract="0.39448565"/>
                  <atom elementType="O"
                        id="a20"
                        x3="0.02379146"
                        xFract="0.00610987"
                        y3="1.9612867"
                        yFract="0.50367679"
                        z3="19.29218693"
                        zFract="0.32153669"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.97078028"
                        xFract="0.50611483"
                        y3="0.01516689"
                        yFract="0.003895"
                        z3="23.66912185"
                        zFract="0.39448566"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.97150642"
                        xFract="0.50630131"
                        y3="0.01507667"
                        yFract="0.00387183"
                        z3="19.29218753"
                        zFract="0.3215367"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Br6Li6Nb2O6K2">
                  <atomArray count="6 6 2 6 2" elementType="Br Li Nb O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">881.0757600000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2BrH.4Br.2K.6Li.2Nb.6O/h2*1H;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;2*+1;;;;;;;;/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;1;2;5;6;13;14;7;9;11;12;8;10;15;16;17;18;19;20;21;22/rA:22Br0Br0BrBrBr2Br0Li0LiLi0LiLiLiK2K5NbNbOOOO1OO1/rB:;;;;;;s3;;s4;s5;s5;;;s13s14;s14;s13s15;s14s16;s14s15;s16;s14s15;s16;/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">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.3000</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">140.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</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:ldaul">
                  <array dataType="xsd:integer" size="5">-1 -1 -1 2 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">0 0 0 2.1 0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">0 0 0 0 0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Br 06Sep2000|PAW_PBE Li_sv 10Sep2004|PAW_PBE K_sv 06Sep2000|PAW_PBE Nb_sv 25May2007|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Br Li K Nb O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">79.904 7.010 39.098 92.910 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">7.000 3.000 9.000 13.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">6 6 2 2 6</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">3.893939000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 3.893939000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 59.999955000</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1760">-57.9288 -57.7142 -47.2844 -46.4769 -46.3844 -46.3837 -46.3129 -46.3061 -34.1282 -34.0097 -34.0097 -33.9245 -33.7673 -33.7673 -31.5586 -30.1571 -20.1694 -19.7797 -19.7435 -19.3674 -18.9200 -18.6890 -15.5472 -15.3224 -15.1886 -15.1584 -14.9588 -14.9588 -14.8773 -14.7550 -14.6893 -13.6822 -13.6542 -13.6542 -6.6652 -5.6423 -5.4726 -5.4726 -5.1927 -5.1926 -4.9517 -4.6205 -4.6169 -4.6169 -4.5881 -4.4224 -4.2819 -4.2819 -4.1598 -4.0272 -3.6613 -3.6613 -3.5894 -3.3323 -3.3322 -3.0634 -3.0003 -3.0003 -2.9049 -2.9049 -2.7453 -2.7453 -2.4957 -2.3746 -2.3746 -2.1535 -2.1535 -2.0680 -1.9785 -1.9784 -0.7277 -0.4181 0.1639 0.8463 0.8463 1.4818 1.4818 1.5970 2.1918 2.6849 2.8666 3.0112 3.1333 3.3700 3.5109 3.5987 3.7152 3.8035 -57.9279 -57.7133 -47.2843 -46.4768 -46.3844 -46.3836 -46.3128 -46.3060 -34.1263 -34.0543 -34.0082 -33.9227 -33.8105 -33.7658 -31.5540 -30.1513 -20.0524 -19.6635 -19.5812 -19.2095 -18.9384 -18.7105 -15.5044 -15.2572 -15.1602 -15.1373 -14.9477 -14.9471 -14.8431 -14.7302 -14.6823 -13.6897 -13.6462 -13.6393 -6.7396 -6.1934 -6.0486 -5.4995 -5.4530 -5.2052 -5.1993 -4.8440 -4.7767 -4.6809 -4.4934 -4.4335 -4.4259 -4.1812 -4.1175 -4.0111 -3.9517 -3.8116 -3.7868 -3.7500 -3.7033 -3.4702 -3.3408 -3.1896 -2.9319 -2.8819 -2.8475 -2.8169 -2.6528 -2.5886 -2.4183 -2.2987 -2.1260 -2.1062 -2.0550 -1.9599 0.0106 0.3172 0.4336 0.7680 0.8801 1.3370 1.5033 1.8761 2.4740 2.9677 3.2813 3.3784 3.4816 3.5862 3.8797 3.9615 4.0626 4.2174 -57.9261 -57.7116 -47.2842 -46.4766 -46.3842 -46.3834 -46.3126 -46.3059 -34.1438 -34.1202 -34.0051 -33.9196 -33.8945 -33.7629 -31.5448 -30.1396 -19.9706 -19.5757 -19.0704 -18.9650 -18.7660 -18.6793 -15.4168 -15.1579 -15.1067 -15.0201 -14.9299 -14.9237 -14.7881 -14.6848 -14.6755 -13.7017 -13.6303 -13.6091 -7.4585 -7.1597 -6.5037 -6.1167 -5.8116 -5.5603 -5.2676 -5.1575 -5.1389 -4.8454 -4.7817 -4.5925 -4.4776 -4.4649 -4.4127 -4.3885 -4.3721 -4.1411 -4.1119 -4.0170 -4.0136 -3.8479 -3.7153 -3.5594 -3.3527 -3.1091 -2.7792 -2.6534 -2.5609 -2.4867 -2.4257 -2.2713 -2.2157 -2.1407 -2.0293 -1.9707 0.8842 1.2028 1.3066 1.4697 1.5004 1.6271 1.8914 2.6920 3.2402 3.4193 3.8283 3.8419 3.8983 4.0763 4.1480 4.2782 4.4015 4.4546 -57.9252 -57.7107 -47.2841 -46.4765 -46.3841 -46.3833 -46.3125 -46.3058 -34.1857 -34.1190 -34.0035 -33.9372 -33.9163 -33.7614 -31.5402 -30.1338 -19.9562 -19.5564 -19.0074 -18.7787 -18.7229 -18.3743 -15.3723 -15.1543 -15.0178 -14.9341 -14.9228 -14.9119 -14.7966 -14.6772 -14.6569 -13.7063 -13.6219 -13.5939 -8.0304 -7.6570 -6.7104 -6.3667 -6.1256 -5.6010 -5.4132 -5.2137 -5.1990 -4.9626 -4.8536 -4.8213 -4.6870 -4.6502 -4.5742 -4.4907 -4.3663 -4.3652 -4.2988 -4.2046 -4.0885 -4.0329 -3.9668 -3.3376 -3.3333 -3.0125 -2.9658 -2.5560 -2.5511 -2.4798 -2.3248 -2.2427 -2.2106 -2.1257 -2.0239 -2.0106 0.9354 1.5510 1.8801 2.0333 2.1377 2.3870 2.4224 2.5160 3.3125 3.8411 3.8909 4.0213 4.0498 4.2383 4.3592 4.4106 4.6519 4.6724 -57.9279 -57.7133 -47.2843 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