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        xmlns:convention="http://www.xml-cml.org/convention/"
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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H6O.C3H3.96Pt.24H/c1-4(2)5(3)6;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2,6H,3H3;1-3H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,7,4,2,42;1,5,3;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;11;12;13;14;15;16;17;18;19;20;21;23;24;25;27;28;29;32;34;35;39;41/E:(1,2);(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.2,2.2,4.3,5.3;1.2,2.2,3.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:138C2C3C3C3C2C2CC2H3H3H2H2HH3H3H2H3H3H3H3H3HH3H3H3HH2H2H3HHH3HH2H3HHHH2HH2OPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPt/rB:;s1;s2;s3;s4;s2;s4;;;;;;;;;;;;;;s1;;;;;;;;s7;s8;;s7;;;s3;s7;s6;;s5;;s2s26;s12s20s28;;s23s34;s15s18s21;;s46;;s43;s45;s49;s49s52;s52s53;s16s20s39s43;s50s55;s52s53s54;s49s53s57;s17s28s34s43s45s50;s35;s46s48s50s56;s49s50s52s56s57s58;s60;s45s47s50s51s59s61;s10s19s29;;s58;s47s49;s56s61s62s67;s56s57s58s62s67s69;s44;s44;s11s21s41s46;;s72s74;s44s71s72s75;s10s11s27s65s73;s65s66s77;;s79;s74s76;s49s58s62s67s68s69;s65s66s78s81;s78s79s80s81;s71s76s80s81s84;s83;s27s29s65s66s77s78;s47s49s50s52s62s68;s78s79s80s84;s44s72;s19s24s25s65s83s86;s66s71s78s81s83s84s85s89;s86;s67s69s82;s9s24s91s93;s48s74s81s84;s48s73s77s78s79s84;s67s69s70s79;s67s79s80s94s98;s10s21s32s46s48s65s73s77s97;s66s83s86;s9s14s95;s48s69s79s84s94s96s97s98s99;s80s84s85s94s96s99s103;s12s13s39s43s55;s14s15s32s46s48s100s102;s48s74s96s102s106;s48s61s69s94s96s103;s94s96s104s108;s60s63s86s93;s43s50s52s55s56s57s62s105;s48s65s78s81s83s84s96s97s100s107;s72s74s75s76s81s86s93;s25s29s65s66s83s87s91s101;s74s93s95s102s107;s47s51s64s108;s24s35s60s86s91s93s95s110;s9s19s32s65s91s95s100s102s106s107s112;s74s81s83s86s91s93s95s107s112s113s115s118;s74s75s76s81s85s96s104s109;s46s48s56s61s69s73s97s98s103;s16s18s41s46s55s56s73s121;s25s35s60s86s91s101s114s117;s109s116;s51s102s107s115;s74s96s107s108s109s116s124s125;s14s23s45s51s102s106s125;s60s63s86s101s110s123;s68s82s94s108s109s116s124;s47s50s61s62s64s68s69s82s88s108s116s129;s48s51s61s64s106s107s108s116s125s126s127;s15s17s23s45s46s59s61s64s106s127s131;s17s18s20s43s46s50s55s56s59s61s122s132;s47s68s116s124s129;s44s72s86s90s110s113s128;s74s75s109s120s124s126;s71s80s85s89s92;s44s71s76s81s83s86s92s101s113s135;/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">2</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">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">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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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
