<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-01-20T02:12:28.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.609300614</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.304599762</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>
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                  <bond atomRefs2="a30 a101" order="S"/>
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                  <bond atomRefs2="a32 a85" order="S"/>
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                  <bond atomRefs2="a56 a109" order="S"/>
                  <bond atomRefs2="a56 a127" order="S"/>
                  <bond atomRefs2="a56 a128" order="S"/>
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                  <bond atomRefs2="a57 a112" order="S"/>
                  <bond atomRefs2="a57 a130" order="S"/>
                  <bond atomRefs2="a57 a129" order="S"/>
                  <bond atomRefs2="a57 a128" order="S"/>
                  <bond atomRefs2="a58 a111" order="S"/>
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                  <bond atomRefs2="a58 a129" order="S"/>
                  <bond atomRefs2="a58 a130" order="S"/>
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                  <bond atomRefs2="a59 a131" order="S"/>
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                  <bond atomRefs2="a60 a113" order="S"/>
                  <bond atomRefs2="a60 a132" order="S"/>
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                  <bond atomRefs2="a60 a131" order="S"/>
                  <bond atomRefs2="a61 a116" order="S"/>
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                  <bond atomRefs2="a61 a134" order="S"/>
                  <bond atomRefs2="a61 a127" order="S"/>
                  <bond atomRefs2="a62 a115" order="S"/>
                  <bond atomRefs2="a62 a140" order="S"/>
                  <bond atomRefs2="a62 a134" order="S"/>
                  <bond atomRefs2="a62 a133" order="S"/>
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                  <bond atomRefs2="a63 a118" order="S"/>
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                  <bond atomRefs2="a63 a135" order="S"/>
                  <bond atomRefs2="a63 a129" order="S"/>
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                  <bond atomRefs2="a64 a117" order="S"/>
                  <bond atomRefs2="a64 a142" order="S"/>
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                  <bond atomRefs2="a64 a136" order="S"/>
                  <bond atomRefs2="a64 a135" order="S"/>
                  <bond atomRefs2="a65 a120" order="S"/>
                  <bond atomRefs2="a65 a137" order="S"/>
                  <bond atomRefs2="a65 a136" order="S"/>
                  <bond atomRefs2="a65 a138" order="S"/>
                  <bond atomRefs2="a65 a131" order="S"/>
                  <bond atomRefs2="a66 a119" order="S"/>
                  <bond atomRefs2="a66 a138" order="S"/>
                  <bond atomRefs2="a66 a144" order="S"/>
                  <bond atomRefs2="a66 a137" order="S"/>
                  <bond atomRefs2="a67 a122" order="S"/>
                  <bond atomRefs2="a67 a133" order="S"/>
                  <bond atomRefs2="a67 a140" order="S"/>
                  <bond atomRefs2="a67 a139" order="S"/>
                  <bond atomRefs2="a68 a121" order="S"/>
                  <bond atomRefs2="a68 a139" order="S"/>
                  <bond atomRefs2="a68 a141" order="S"/>
                  <bond atomRefs2="a68 a140" order="S"/>
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                  <bond atomRefs2="a69 a142" order="S"/>
                  <bond atomRefs2="a69 a135" order="S"/>
                  <bond atomRefs2="a69 a141" order="S"/>
                  <bond atomRefs2="a69 a140" order="S"/>
                  <bond atomRefs2="a70 a123" order="S"/>
                  <bond atomRefs2="a70 a143" order="S"/>
                  <bond atomRefs2="a70 a141" order="S"/>
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                  <bond atomRefs2="a71 a142" order="S"/>
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                  <bond atomRefs2="a72 a144" order="S"/>
                  <bond atomRefs2="a72 a143" order="S"/>
               </bondArray>
               <formula concise="Ni72O72">
                  <atomArray count="72 72" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5377.881599999983</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/72Ni.72O">
                  <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;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144/rA:144NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiO5O3O5O4O4O4O5O4O5O5O4O5O4O4O4O5O3O5O5O5O6O5O6O4O5O6O6O6O6O5O4O6O5O6O5O5O6O4O6O5O5O5O6O5O6O6O5O6O5O5O5O6O4O6O4O4O5O4O5O3O4O5O5O5O5O4O3O5O4O5O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2s4s7s20;s1s2s19;s3s4s6s9s22;s1s3s4s21;s5s6s11s24;s3s5s6s23;s7s8s10s13s26;s2s7s8s25;s9s10s12s15s28;s4s7s9s10s27;s11s12s17s30;s6s9s11s12s29;s13s14s16s32;s8s13s14s31;s15s16s18s34;s10s13s15s16s33;s17s18s36;s12s15s17s18s35;s2s19s20s25s38;s1s19s20s21s37;s4s20s21s22s27s40;s3s21s22s23s39;s6s22s23s24s29s42;s5s23s24s41;s8s25s26s31s44;s7s20s25s26s27s43;s10s26s27s28s33s46;s9s22s27s28s29s45;s12s28s29s30s35s48;s11s24s29s30s47;s14s31s32s50;s13s26s31s32s33s49;s16s32s33s34s52;s15s28s33s34s35s51;s18s34s35s36s54;s17s30s35s36s53;s20s37s38s40s43s56;s19s37s38s55;s22s39s40s42s45s58;s21s37s39s40s57;s24s41s42s47s60;s23s39s41s42s59;s26s43s44s46s49s62;s25s38s43s44s61;s28s45s46s48s51s64;s27s40s43s45s46s63;s30s47s48s53s66;s29s42s45s47s48s65;s32s49s50s52s68;s31s44s49s50s67;s34s51s52s54s70;s33s46s49s51s52s69;s36s53s54s72;s35s48s51s53s54s71;s38s55s56s61;s37s55s56s57;s40s56s57s58s63;s39s57s58s59;s42s58s59s60s65;s41s59s60;s44s61s62s67;s43s56s61s62s63;s46s62s63s64s69;s45s58s63s64s65;s48s64s65s66s71;s47s60s65s66;s50s67s68;s49s62s67s68s69;s52s68s69s70;s51s64s69s70s71;s54s70s71s72;s53s66s71s72;/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">-.5E-02</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</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">1152.0000</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: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:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="2">2 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="2">6.3 0.0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="2">1.0 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="2">PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Ni O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.69 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">72 72</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">4 4 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>
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                  <bond atomRefs2="a69 a141" order="S"/>
                  <bond atomRefs2="a69 a142" order="S"/>
                  <bond atomRefs2="a70 a123" order="S"/>
                  <bond atomRefs2="a70 a143" order="S"/>
                  <bond atomRefs2="a70 a142" order="S"/>
                  <bond atomRefs2="a70 a141" order="S"/>
                  <bond atomRefs2="a71 a126" order="S"/>
                  <bond atomRefs2="a71 a137" order="S"/>
                  <bond atomRefs2="a71 a142" order="S"/>
                  <bond atomRefs2="a71 a144" order="S"/>
                  <bond atomRefs2="a71 a143" order="S"/>
                  <bond atomRefs2="a72 a125" order="S"/>
                  <bond atomRefs2="a72 a143" order="S"/>
                  <bond atomRefs2="a72 a144" order="S"/>
               </bondArray>
               <formula concise="Ni72O72">
                  <atomArray count="72 72" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5377.881599999983</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/72Ni.72O">
                  <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;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144/rA:144NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiO5O3O5O4O4O4O5O4O5O5O4O5O4O4O4O5O3O5O5O5O6O5O6O4O5O6O6O6O6O5O4O6O5O6O5O5O6O4O6O5O5O5O6O5O6O6O5O6O5O5O5O6O4O6O4O4O5O4O5O3O4O5O5O5O5O4O3O5O4O5O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2s4s7s20;s1s2s19;s3s4s6s9s22;s1s3s4s21;s5s6s11s24;s3s5s6s23;s7s8s10s13s26;s2s7s8s25;s9s10s12s15s28;s4s7s9s10s27;s11s12s17s30;s6s9s11s12s29;s13s14s16s32;s8s13s14s31;s15s16s18s34;s10s13s15s16s33;s17s18s36;s12s15s17s18s35;s2s19s20s25s38;s1s19s20s21s37;s4s20s21s22s27s40;s3s21s22s23s39;s6s22s23s24s29s42;s5s23s24s41;s8s25s26s31s44;s7s20s25s26s27s43;s10s26s27s28s33s46;s9s22s27s28s29s45;s12s28s29s30s35s48;s11s24s29s30s47;s14s31s32s50;s13s26s31s32s33s49;s16s32s33s34s52;s15s28s33s34s35s51;s18s34s35s36s54;s17s30s35s36s53;s20s37s38s40s43s56;s19s37s38s55;s22s39s40s42s45s58;s21s37s39s40s57;s24s41s42s47s60;s23s39s41s42s59;s26s43s44s46s49s62;s25s38s43s44s61;s28s45s46s48s51s64;s27s40s43s45s46s63;s30s47s48s53s66;s29s42s45s47s48s65;s32s49s50s52s68;s31s44s49s50s67;s34s51s52s54s70;s33s46s49s51s52s69;s36s53s54s72;s35s48s51s53s54s71;s38s55s56s61;s37s55s56s57;s40s56s57s58s63;s39s57s58s59;s42s58s59s60s65;s41s59s60;s44s61s62s67;s43s56s61s62s63;s46s62s63s64s69;s45s58s63s64s65;s48s64s65s66s71;s47s60s65s66;s50s67s68;s49s62s67s68s69;s52s68s69s70;s51s64s69s70s71;s54s70s71s72;s53s66s71s72;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
