<?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">
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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">19.042354095</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">120.0</scalar>
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                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
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                  <bond atomRefs2="a19 a22" order="S"/>
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                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
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                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
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                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
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                  <bond atomRefs2="a22 a23" order="S"/>
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                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a65" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
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                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
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                  <bond atomRefs2="a28 a32" order="S"/>
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                  <bond atomRefs2="a28 a65" order="S"/>
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                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a58" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a59" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a60" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a61" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a62" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a63" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a64" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a64" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a56" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="Co64O">
                  <atomArray count="64 1" elementType="Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3787.724199999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/64Co.O">
                  <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/rA:65CoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoCoO3/rB:s1;s2;s3;s1;s1s2s3s5;s3s6;s3s4s7;s5;s5s6s7s9;s7s10;s7s8s11;s9;s9s10s11s13;s11s14;s11s12s15;s1s2;s2s17;s2s3s4s18;s4s19;s1s5s6s17;s2s6s17s18s19s21;s3s6s7s8s19s22;s4s8s19s20s23;s5s9s10s21;s6s10s21s22s23s25;s7s10s11s12s23s26;s8s12s23s24s27;s9s13s14s25;s10s14s25s26s27s29;s11s14s15s16s27s30;s12s16s27s28s31;s17s18;s18s33;s18s19s20s34;s20s35;s17s21s22s33;s18s22s33s34s35s37;s19s22s23s24s35s38;s20s24s35s36s39;s21s25s26s37;s22s26s37s38s39s41;s23s26s27s28s39s42;s24s28s39s40s43;s25s29s30s41;s26s30s41s42s43s45;s27s30s31s32s43s46;s28s32s43s44s47;s33s34;s34s49;s34s35s36s50;s36s51;s33s37s38s49;s34s38s49s50s51s53;s35s38s39s40s51s54;s36s40s51s52s55;s37s41s42s53;s38s42s53s54s55s57;s39s42s43s44s55s58;s40s44s55s56s59;s41s45s46s57;s42s46s57s58s59s61;s43s46s47s48s59s62;s44s48s59s60s63;s24s28s44;/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">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2500</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">582.0000</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">0.03</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="2">PAW_PBE Co 02Aug2007|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Co O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.93 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">9.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.025</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">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 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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      </module>
   </module>
</module>
