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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>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">24Jun15 (build Jul 19 2019 12:39:51) gamma-only</scalar>
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               <parameter dictRef="v:platform">
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               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-11-20T21:28:16.000</scalar>
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            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.6</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>
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                  <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 a136" order="S"/>
                  <bond atomRefs2="a112 a113" order="S"/>
                  <bond atomRefs2="a112 a114" order="S"/>
                  <bond atomRefs2="a113 a118" order="S"/>
                  <bond atomRefs2="a113 a136" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a114 a117" order="S"/>
                  <bond atomRefs2="a114 a118" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a115 a138" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a116 a140" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a123" order="S"/>
                  <bond atomRefs2="a121 a127" order="S"/>
                  <bond atomRefs2="a122 a125" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a126" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
                  <bond atomRefs2="a123 a128" order="S"/>
                  <bond atomRefs2="a123 a126" order="S"/>
                  <bond atomRefs2="a123 a131" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a126 a131" order="S"/>
                  <bond atomRefs2="a128 a131" order="S"/>
                  <bond atomRefs2="a133 a135" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a137 a138" 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;;s1s2s5s7;s5s7s9;s1s3s5;s3s11;s11s12;s10s11s12s13;s8;s4;s15s16;s3s4s12s14s16;s12s14s18;s16s18s19;s16s17s20;s6;s22;s22;s7;s23s25;s25s26;s6s7s22s23s25s26;s6s7s10s28;s22s23s24s28s29;s25s26s29s30;s6s22s24s29;s13s32;s24s32s33;s29s30s32s33s34;s33s34;s8;s27s37;s8s25s27s37s38;s8s15;s25s27s31s39s40;s37s38s40s41;s40s41;s10s13s14s29s33s35;s13s14s19s44;s33s35s36s44s45;s13s33s36s45s46;s47;s36s47s48;s45s46s47s48s49;s37s42;s8s15s37s42s51;s15s17s52;s40s42s43s52s53;s51s52s53s54;s17s20s21;s43s56;s53s54s56s57;s14s19s20s45s56s57;s19s20;s45s50s59s60;s56s57s59s60s61;s19s45s48s50s60s61;s48s50s63;s60s61s63s64;s53s55s58;s17s21s53s56s58s66;s21s67;s56s58s62s67s68;s66s67s68s69;s20s21s60s62s68s69;s60s62s65s71;s68s69s71s72;s23s24s30;s26s27s31s41;s23s26s30s74s75;s30s31s35s76;s74s76s77;s75s76s77s78;s24s34s35s74s78;s34s35s36s46s80;s77s78s80s81;s38s42s51;s27s38s41s75s83;s41s42s43s54s84;s83s84s85;s77s79;s35s46s77s82s87;s46s50s61s88;s81s82s88s89;s36s46s49s50s81s89s90;s49s50s64s91;s89s90s91s92;s51s54s55s83s85s86;s43s54s57s58s85;s57s58s62s69s95;s95s96;s95s96s97;s57s61s62s89s96s97;s61s62s65s72s99;s89s93s99s100;s96s97s99s100s101;s58s66s69s70s96s98;s69s70s73s103;s62s69s72s73s96s100s102s104;s78s79s82s87;s86;s79s87s106s107;s87s97s108;s106s108s109;s107s108s109s110;s82s87s90s106s109s110;s90s93s101s112;s109s110s112s113;s97s98s107s109s111;s97s98s102s115;s109s111s114s115s116;s97s101s102s109s113s114s116s117;s5s6s11s13s29s32s33s44;s2s8s9s15;s7s8s9s25s39s40s120;s1s2s4s9s10s14;s9s10s15s40s120s122;s12s13s19s45s47s48s63;s2s4s15s16s17s122s123;s14s16s17s56s59s122s123s125;s7s10s29s31s40s41s43s121;s10s14s43s44s57s59s123s126;s29s31s35s43s44s77s88;s44s45s46s57s59s61s88s89s99;s15s17s40s43s54s56s57s58s123s126s128;s75s79s84s85s86s107s108;s31s41s43s75s77s79s85s87;s43s57s87s88s95s97s99s133;s85s87s95s97s107s108s109s133;s87s88s89s97s99s109s112s113;s54s55s58s66s94s95s98s103;s85s86s94s95s98s107s115s137;s50s61s64s65s89s92s93s100s101;s96s98s102s103s104s105s116;/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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                            dictRef="cc:freeEnergy"
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                            units="nonsi:electronvolt">-747.84389866</array>
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                            units="nonsi:electronvolt">-747.96342146</array>
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                            units="nonsi:electronvolt">-747.88373959</array>
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                            dictRef="v:efermi"
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                            units="nonsi:electronvolt">-3.8248</array>
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                            units="nonsi:electronvolt">0.1082329E-02</array>
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                  <bond atomRefs2="a109 a117" order="S"/>
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                  <bond atomRefs2="a109 a110" order="S"/>
                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a110 a114" order="S"/>
                  <bond atomRefs2="a110 a112" order="S"/>
                  <bond atomRefs2="a111 a117" order="S"/>
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                  <bond atomRefs2="a113 a118" order="S"/>
                  <bond atomRefs2="a113 a136" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a114 a117" order="S"/>
                  <bond atomRefs2="a114 a118" order="S"/>
                  <bond atomRefs2="a115 a135" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a115 a138" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a116 a140" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a120 a125" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a123" order="S"/>
                  <bond atomRefs2="a122 a125" order="S"/>
                  <bond atomRefs2="a122 a126" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a123 a128" order="S"/>
                  <bond atomRefs2="a123 a131" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
                  <bond atomRefs2="a123 a126" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
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                  <bond atomRefs2="a128 a131" order="S"/>
                  <bond atomRefs2="a133 a135" order="S"/>
                  <bond atomRefs2="a137 a138" 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">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
