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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>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
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               <parameter dictRef="cc:subversion">
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a106 a108" order="S"/>
                  <bond atomRefs2="a106 a112" order="S"/>
                  <bond atomRefs2="a106 a129" order="S"/>
                  <bond atomRefs2="a106 a110" order="S"/>
                  <bond atomRefs2="a107 a108" order="S"/>
                  <bond atomRefs2="a107 a115" order="S"/>
                  <bond atomRefs2="a107 a133" order="S"/>
                  <bond atomRefs2="a107 a130" order="S"/>
                  <bond atomRefs2="a107 a111" order="S"/>
                  <bond atomRefs2="a108 a110" order="S"/>
                  <bond atomRefs2="a108 a111" order="S"/>
                  <bond atomRefs2="a108 a130" order="S"/>
                  <bond atomRefs2="a109 a115" order="S"/>
                  <bond atomRefs2="a109 a111" order="S"/>
                  <bond atomRefs2="a109 a114" order="S"/>
                  <bond atomRefs2="a109 a110" order="S"/>
                  <bond atomRefs2="a109 a117" order="S"/>
                  <bond atomRefs2="a110 a114" order="S"/>
                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a110 a112" order="S"/>
                  <bond atomRefs2="a111 a117" order="S"/>
                  <bond atomRefs2="a111 a115" order="S"/>
                  <bond atomRefs2="a112 a113" order="S"/>
                  <bond atomRefs2="a112 a114" order="S"/>
                  <bond atomRefs2="a112 a129" order="S"/>
                  <bond atomRefs2="a113 a118" order="S"/>
                  <bond atomRefs2="a113 a136" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a114 a118" order="S"/>
                  <bond atomRefs2="a114 a117" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a115 a133" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a137" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a118 a136" order="S"/>
                  <bond atomRefs2="a118 a137" order="S"/>
                  <bond atomRefs2="a119 a125" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a134 a140" order="S"/>
                  <bond atomRefs2="a135 a140" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a135 a138" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a137 a140" order="S"/>
               </bondArray>
               <formula concise="Ni22Pt118">
                  <atomArray count="22 118" elementType="Ni Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">24310.458800000037</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/22Ni.118Pt">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;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/rA:140PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNi/rB:s1;s1;s2s3;s1;s5;s5s6;s2;s7s8;s8s9;s1s2s5s7s8s9;s5s11;s8s9s11s12;s1s3s5s12;s3s14;s14s15;s15s16;s2s4s8s13;s4s18;s13s18s19;s18s19;s3s4s15s19s20;s15s17s22;s19s22s23;s19s21s24;s6;s26;s26;s7s9;s27s29;s29s30;s6s7s26s27s29s30;s6s7s12;s26s27s28s32s33;s29s30s32s33s34;s6s26s28s33;s16s36;s28s36s37;s33s34s36s37s38;s37s38;s10;s31s41;s9s10s13;s29s31s35s43;s41s42s43s44;s12s13s20;s33s35s39s46;s43s44s46s47;s16s17s23;s37s39s40s49;s46s47s49s50;s16s17s37s40s49s50;s17s52;s40s52s53;s49s50s52s53s54;s41s45;s10s41s43s45s56;s21s57;s43s45s48s57s58;s56s57s58s59;s13s20s21s43s46s48s58s59;s20s21s24s25s61;s46s48s51s61s62;s58s59s61s62s63;s20s23s24s46s49s51s62s63;s23s24s65;s49s51s55s65s66;s62s63s65s67;s17s23s53s55s66s67;s53s55s69;s66s67s69s70;s58s60s64;s25;s62s64s68s73;s72s73s74;s24s25s62s66s68s73s74;s66s68s71s76;s73s74s76s77;s27s28s34;s34s35s39s47;s79s80;s80s81;s28s38s79s80s81;s38s40s50s83;s42s45s56;s31s42s44s85;s44s45s48s59s86;s85s86s87;s35s44s47s48s80s82s87;s47s48s51s63s89;s80s82s89s90;s87s89s90s91;s39s47s50s51s80s84s90s91;s50s51s55s67s93;s84s93s94;s90s91s93s94s95;s54s55s70;s94s95s97;s59s60s64s72;s48s59s63s64s87s90s92s99;s90s92s96s100;s99s100s101;s51s63s67s68s90s94s96s101;s74s75s78;s102s104;s81s82s91;s88s92;s82s91s92s106s107;s91s92s96s101;s106s108s109;s107s108s109s110;s91s95s96s106s110;s95s96s98s112;s109s110s112s113;s92s101s102s107s109s111;s101s102s105s115;s109s111s114s115s116;s96s101s113s114s116s117;s5s6s12s14s16s33s36s37;s1s2s3s4s12s13s20;s12s14s15s20s46s49s65s120;s8s10s18s21s43s57s58s61;s9s10s29s31s41s42s43s44s45;s7s9s12s13s33s35s43s44s46s47s48;s12s16s33s37s39s46s47s49s50s51s119;s21s25s58s62s64s72s73s74s75;s30s31s35s44s82s86s89;s27s30s34s35s79s80s81s82s127;s81s83s84s91s93s95s106s112;s82s86s87s88s89s92s107s108;s40s50s54s55s84s94s95s97s98;s45s56s59s60s85s87s88s99;s87s88s92s99s100s102s107s115s132;s63s64s68s74s100s101s103s105;s67s68s71s77s103;s94s96s98s103s113s118s135;s101s103s105s116s118s135s136;s55s67s70s71s94s97s98s135s136;s64s72s74s75s99s102s104s105;s68s74s77s78s104s105s134s135s137;/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">270</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.2E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.3000</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">1400.0000</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">0.10</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">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>
            </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 Pt 05Jan2001|PAW_PBE Ni 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Pt Ni</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">195.080 58.690</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">118 22</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="1">1</array>
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               </module>
            </module>
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                     </list>
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                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a134 a139" order="S"/>
                  <bond atomRefs2="a135 a140" order="S"/>
                  <bond atomRefs2="a135 a138" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a137 a140" order="S"/>
               </bondArray>
               <formula concise="Ni22Pt118">
                  <atomArray count="22 118" elementType="Ni Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">24310.458800000037</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/22Ni.118Pt">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;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/rA:140PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNi/rB:s1;s1;s2s3;s1;s5;s5s6;s2;s7s8;s8s9;s1s2s5s7s8s9;s5s11;s8s9s11s12;s1s3s5s12;s3s14;s14s15;s15s16;s2s4s8s13;s4s18;s13s18s19;s18s19;s3s4s15s19s20;s15s17s22;s19s22s23;s19s21s24;s6;s26;s26;s7s9;s27s29;s29s30;s6s7s26s27s29s30;s6s7s12s32;s26s27s28s32s33;s29s30s32s33s34;s6s26s28s33;s16s36;s28s36s37;s33s34s36s37s38;s37s38;s10;s31s41;s9s10s13;s29s31s35s43;s41s42s43s44;s12s13s20;s33s35s39s46;s43s44s46s47;s16s17s23;s37s39s40s49;s46s47s49s50;s16s17s37s40s49s50;s17s52;s40s52s53;s49s50s52s53s54;s41s45;s10s41s43s45s56;s21s57;s43s45s48s57s58;s56s57s58s59;s13s20s21s43s46s48s58s59;s20s21s24s25s61;s46s48s51s61s62;s58s59s61s62s63;s20s23s24s46s49s51s62s63;s23s24s65;s49s51s55s65s66;s62s63s65s66s67;s17s23s53s55s66s67;s53s55s69;s66s67s69s70;s58s60s64;s25;s62s64s68s73;s72s73s74;s24s25s62s66s68s73s74;s66s68s71s76;s73s74s76s77;s27s28s34;s34s35s39s47;s79s80;s80s81;s28s38s39s79s80s81;s38s39s40s50s83;s42s45s56;s31s42s44s85;s44s45s48s59s86;s85s86s87;s35s44s47s48s80s82s87;s47s48s51s63s89;s80s82s89s90;s87s89s90s91;s39s47s50s51s80s84s90s91;s50s51s55s67s93;s84s93s94;s90s91s93s94s95;s54s55s70;s94s95s97;s59s60s64s72;s48s59s63s64s87s90s92s99;s90s92s96s100;s99s100s101;s51s63s67s68s90s94s96s101;s74s75s78;s102s104;s81s82s91;s88s92;s82s91s92s106s107;s91s92s96s101s108;s106s108s109;s107s108s109s110;s91s95s96s106s110;s95s96s98s112;s109s110s112s113;s92s101s102s107s109s111;s101s102s105s115;s109s111s114s115s116;s96s101s113s114s116s117;s5s6s12s14s16s33s36s37;s1s2s3s4s12s13s20;s12s14s15s20s46s49s65s120;s8s10s18s21s43s57s58s61;s9s10s29s31s41s42s43s44s45;s7s9s12s13s33s35s43s44s46s47s48;s12s16s33s37s39s46s47s49s50s51s119;s21s25s58s62s64s72s73s74s75;s30s31s35s44s82s86s89;s27s30s34s35s79s80s81s82s127;s80s81s83s84s91s93s95s106s112;s82s86s87s88s89s92s107s108s127;s40s50s54s55s84s94s95s97s98;s45s56s59s60s85s87s88s99;s87s88s92s99s100s102s107s115s132;s63s64s68s74s100s101s103s105;s67s68s71s77s103;s94s96s98s103s113s118s135;s101s103s105s116s118s135s136;s67s70s71s94s97s98s135s136;s64s72s74s75s99s102s104s105s134;s68s74s77s78s104s105s135s137;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
