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<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>
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                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
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               <parameter dictRef="cc:subversion">
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               </parameter>
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         <module dictRef="cc:initialization" id="initialization">
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                  <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>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H7O.C3H3.96Pt.24H/c1-3-4-5(2)6;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,3,5-6H,2H3;1-3H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,7,6,4,2,43;3,8,5;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;9;10;13;15;19;20;22;23;24;26;28;29;30;31;32;33;34;35;36;37;38;39;41;42/E:;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.2,3.3,4.2;1.2,2.2,3.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:139C2CC2C2C3C3CC2H2H3HHH3HH2HHHH2H2HH2H3H3HH3HH3H3H2HH3H3H2H3H3H3H3H3HH2H3OPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPt/rB:;;s2;s3;s1s4;s2;s5;;;s7;s8;;s7;;s6;s3;s7;;;s5;;;;s2;;;;;;;;;;;;;;;s1;;;s2s27;s20s30s31;s13s32s33;s45;s44;;;s46;s48;s48;s51s52;s26s28;;s13s29s39s45s50;s51s53;s53s57;s50s53s56;s46s48s50s51s52s53;;s48s51s52s53s57;s49s54s61;s28s32s45s46s54;s10s24s55;s22s36s41;s52;;s48;s49s61;s67;s35s36s38s66;s33s35s42s45s72;s45s46s52s67s73;s52s67;s48s52s62s67s71s75;s49s55s70;s32s42s45s64s73s74;s46s48s52s60s67s69s74;s46s64s74s78s79;s48s67s69s71s76s79;s10s23s55s65s77;s68;s53s58s59s66;s48s51s60s69;s46s50s54s61s63;s13s28s37s45s46s50s54s56s64s86;s23s26s49s54s63s82;s46s54s63s64s80s86;s10s26s37s54s65s82s86s87s88;s62s75s76;s68s83;s47s75s91;s52s72s73s74s75s84;s23s49s77s82s88;s9s15s35s72s73;s91s93;s47s93s97;s47s66s72s84s93s94;s20s38s41s44s47s66s72s99;s98;s49s77s95;s97s98s101;s67s74s78s80;s47s72s75s93s94s96s99;s91s93s97s103;s45s46s50s52s53s56s59s60s74s84s94;s67s71s75;s33s36s39s45s56s66s72s73s84s94s107;s15s42s73s78s96s104;s70;s9s30s38s44s47s72s96s100s105;s47s93s98s101s103s106;s67s73s74s75s94s96s104s105s108s110;s24s29s37s50s56s65s87s90;s55s65s83;s75s93s105s106s108s113;s19s24s65s115s116;s49s55s61s63s70s77s82s86s88s90;s51s68s83s85;s50s51s53s59s60s83s92s120;s50s55s65s83s86s90s115s116s119;s50s60s61s83s85s86s120s121s122;s51s57s68s92s120s121;s53s57s58s59s92s121s124;s50s59s83s92s115s116s118s121s122;s19s29s34s56s59s115s118s126;s61s85s111s120s123;s61s69s85s128;s46s60s61s69s79s85s86s89s123s129;s22s34s39s56s59s66s84s109s127;s61s70s111s128s129;s68s83s111s120s128;s55s61s70s83s111s119s122s123s128s133;s52s53s58s62s75s84s91s93s94s99;s71s75s76s91s106s108s117;s57s58s62s91s97s135;s70s111s132;s58s93s97s98s99s135s137;/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">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</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">1032.0000</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="4">PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE Pt 05Jan2001</array>
                  <array dictRef="cc:atomType" size="4">C H O Pt</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 1.000 16.000 195.080</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">4.000 1.000 6.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">8 34 1 96</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">Monkhorst-pack</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 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="8">1 2 3 4 5 6 7 8</array>
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               </bondArray>
               <formula concise="C8H34OPt96">
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               </formula>
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               </property>
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
