<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        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">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.708249</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>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a47" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a8 a48" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a10 a51" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a54" order="S"/>
                  <bond atomRefs2="a12 a55" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a57" order="S"/>
                  <bond atomRefs2="a13 a58" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a54" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a59" order="S"/>
                  <bond atomRefs2="a14 a60" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a14 a56" order="S"/>
                  <bond atomRefs2="a14 a52" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a62" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a15 a54" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a63" order="S"/>
                  <bond atomRefs2="a16 a64" order="S"/>
                  <bond atomRefs2="a16 a56" order="S"/>
                  <bond atomRefs2="a16 a55" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a17 a65" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a58" order="S"/>
                  <bond atomRefs2="a18 a59" order="S"/>
                  <bond atomRefs2="a18 a66" order="S"/>
                  <bond atomRefs2="a18 a67" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a53" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a19 a61" order="S"/>
                  <bond atomRefs2="a19 a69" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a55" order="S"/>
                  <bond atomRefs2="a20 a58" order="S"/>
                  <bond atomRefs2="a20 a62" order="S"/>
                  <bond atomRefs2="a20 a59" order="S"/>
                  <bond atomRefs2="a20 a63" order="S"/>
                  <bond atomRefs2="a20 a70" order="S"/>
                  <bond atomRefs2="a20 a71" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a21 a70" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a71" order="S"/>
                  <bond atomRefs2="a22 a67" order="S"/>
                  <bond atomRefs2="a22 a72" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a60" order="S"/>
                  <bond atomRefs2="a23 a69" order="S"/>
                  <bond atomRefs2="a23 a70" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a62" order="S"/>
                  <bond atomRefs2="a24 a71" order="S"/>
                  <bond atomRefs2="a24 a72" order="S"/>
                  <bond atomRefs2="a24 a63" order="S"/>
                  <bond atomRefs2="a24 a64" order="S"/>
               </bondArray>
               <formula concise="Ce24O48">
                  <atomArray count="24 48" elementType="Ce O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4130.755200000006</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/24Ce.48O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72/rA:72CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO3O3O3O1OOOO1O3O3O3O1O4O4O4OO4O4O4OO3O3O3OO3O3O3O1O4O4O4OO4O4O4OO3O3O3OOOOO1O3O3O3O/rB:;s1;s2;s1s2s3s4;s2s4;s3s4s5;s4s6;s1s5;s2s5s6;s3s5s7s9;s4s5s6s7s8s10;s5s9s10s11s12;s6s10s12;s7s11s12s13;s8s12s14;s9s13;s10s13s14;s11s13s15s17;s12s13s14s15s16s18;s13s17s18s19s20;s14s18s20;s15s19s20s21;s16s20s22;s1s3s5;s2s4s5;s2s4s6;s6;s3s7;s4s7;s4s8;s8;s1s5s9;s2s5s10;s2s6s10;s6;s3s5s7s11;s4s5s7s12;s4s6s8s12;s6s8;s5s9s11s13;s5s10s12s13;s6s10s12s14;s6s14;s7s11s15;s7s12s15;s8s12s16;s8s16;s9s13s17;s10s13s18;s10s14s18;s14;s11s13s15s19;s12s13s15s20;s12s14s16s20;s14s16;s13s17s19s21;s13s18s20s21;s14s18s20s22;s14s22;s15s19s23;s15s20s23;s16s20s24;s16s24;s17s21;s18s21;s18s22;s22;s19s21s23;s20s21s23;s20s22s24;s22s24;/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-06</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</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">577.0000</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">T</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">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:ldaul">
                  <array dataType="xsd:integer" size="4">3 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="4">5.5 0.0 0.0 0.0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="4">1.0 0.0 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="4">PAW_PBE Ce 23Dec2003|PAW_PBE O 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ce O O O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">140.115 16.000 16.000 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">12.000 6.000 6.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">24 32 1 15</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">10.982500080 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 7.765800480 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 24.708249000</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="9">1 2 3 4 5 6 7 8 9</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3456">-34.0566 -34.0455 -34.0063 -33.9961 -33.9205 -33.8461 -33.7871 -33.7389 -33.6534 -33.5949 -33.5919 -33.5636 -33.5539 -33.5502 -33.5163 -33.4925 -33.4828 -33.4630 -33.4582 -33.4525 -33.4277 -33.4206 -33.1615 -32.7690 -22.1281 -19.1561 -18.9887 -18.9219 -18.8803 -18.7518 -18.7188 -18.6929 -18.6690 -18.6509 -18.6259 -18.5886 -18.5326 -18.4518 -18.4163 -18.3401 -18.3359 -18.3229 -18.2850 -18.2468 -18.2057 -18.1352 -18.0943 -18.0604 -18.0002 -17.9077 -17.7291 -17.6386 -17.5553 -17.5089 -17.5040 -17.2874 -17.2066 -17.0953 -16.9557 -16.8674 -16.7987 -16.6853 -16.6798 -16.6508 -16.6032 -16.5569 -16.5337 -16.4930 -16.4922 -16.4729 -16.4729 -16.4533 -16.3662 -16.3066 -16.2799 -16.2664 -16.2527 -16.1769 -16.1612 -16.1366 -16.1353 -16.1192 -16.1001 -16.0634 -16.0483 -16.0085 -16.0072 -15.9803 -15.9720 -15.9477 -15.9220 -15.9070 -15.8704 -15.8165 -15.8137 -15.8020 -15.7686 -15.7478 -15.7201 -15.6535 -15.6362 -15.6131 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               </formula>
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      </module>
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</module>
