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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
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        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"
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        convention="convention:compchem"
        id="vasp.outcar">
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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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>
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            <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">1031.0000</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 33 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">Gamma</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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                  <bond atomRefs2="a127 a131" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a131" order="S"/>
                  <bond atomRefs2="a131 a137" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a138" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
               </bondArray>
               <formula concise="C8H33OPt96">
                  <atomArray count="8 33 1 96" elementType="C H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">18839.573000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H7O.C2H2.96Pt.24H/c1-4-5(2)6(3)7;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,4,6-7H,3H3;1-2H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,8,7,6,4,2,42;3,5;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;9;10;12;13;15;19;20;22;23;24;26;28;29;30;31;32;33;34;35;36;37;38;40;41/E:;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.2,2.1,4.3,5.3;1.2,2.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:138C2CC2C3C2C3CC1H2H3HH0H3HH2HHHH2H2HH2H3H3HH3HH3H3H2HH3H3H2H3H3H3H3HH2H3OPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPt/rB:;;s2;s3;s1s4;s2;s4;;;s7;;;s7;;s6;s3;s7;;;s5;;;;s2;;;;;;;;;;;;;;s1;;;s2s27;s20s30s31;s13s32s33;s44;s43;;;s45;s47;s47;s50s51;s26s28;;s13s29s38s44s49;s50s52;s52s56;s49s52s55;s45s47s49s50s51s52;;s47s50s51s52s56;s48s53s60;s28s32s44s45s53;s10s24s54;s22s36s40;s51;;s47;s48s60;s66;s35s36s37s65;s33s35s41s44s71;s44s45s51s66s72;s51s66;s47s51s61s66s70s74;s48s54s69;s32s41s44s63s72s73;s45s47s51s59s66s68s73;s45s63s73s77s78;s47s66s68s70s75s78;s10s23s54s64s76;s67;s52s57s58s65;s47s50s59s68;s45s49s53s60s62;s13s28s44s45s49s53s55s63s85;s23s26s48s53s62s81;s45s53s62s63s79s85;s10s26s53s64s81s85s86s87;s61s74s75;s67s82;s46s74s90;s51s71s72s73s74s83;s23s48s76s81s87;s9s15s35s71s72;s90s92;s46s92s96;s46s65s71s83s92s93;s20s37s40s43s46s65s71s98;s97;s48s76s94;s96s97s100;s66s73s77s79;s46s71s74s92s93s95s98;s90s92s96s102;s44s45s49s51s52s55s58s59s73s83s93;s66s70s74;s33s36s38s44s55s65s71s72s83s93s106;s15s41s72s77s95s103;s69;s9s30s37s43s46s71s95s99s104;s46s92s97s100s102s105;s66s72s73s74s93s95s103s104s107s109;s24s29s49s55s64s86s89;s54s64s82;s74s92s104s105s107s112;s19s24s64s114s115;s48s54s60s62s69s76s81s85s87s89;s50s67s82s84;s49s50s52s58s59s82s91s119;s49s54s64s82s85s89s114s115s118;s49s59s60s82s84s85s119s120s121;s50s56s67s91s119s120;s52s56s57s58s91s120s123;s49s58s82s91s114s115s117s120s121;s19s29s34s55s58s114s117s125;s60s84s110s119s122;s60s68s84s127;s45s59s60s68s78s84s85s88s122s128;s22s34s38s55s58s65s83s108s126;s60s69s110s127s128;s67s82s110s119s127;s54s60s69s82s110s118s121s122s127s132;s51s52s57s61s74s83s90s92s93s98;s70s74s75s90s105s107s116;s56s57s61s90s96s134;s69s110s131;s57s92s96s97s98s134s136;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
