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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>
               </parameter>
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </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="a130 a139" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a136" order="S"/>
                  <bond atomRefs2="a133 a138" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a140" order="S"/>
                  <bond atomRefs2="a135 a138" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a137 a140" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
               </bondArray>
               <formula concise="Ni22Pt118">
                  <atomArray count="22 118" elementType="Ni Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">24310.458800000044</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/22Ni.118Pt">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140/rA:140NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPt/rB:;;;;;;;;;;;;;;;;s14;;;;;s1;s5s23;s23s24;s23s24;s2;s25s27;s8s27s28;s1s2s23s25s27s28;s1s2s3s4s30;s23s30s31;s27s30s31s32;s1s3s23s26s31s32;s3s34;s26s34s35;s31s32s34s35;s10s35s36;s27s29;s2s4s27s31s33s39;s4s40;s31s33s37s40s41;s39s40s41;s3s4s31s35s37s41s42;s35s38s44;s41s44s45;s41s43s46;s25s28;s6s48;s9s48s49;s5s6s24s25s48s49;s24s32s51;s5s6s7s15s51s52;s49s51s52s53;s5s7s24s26s52s53;s26s36s55;s7s55s56;s52s53s55s57;s11s56s57;s8s9s28s29s48s50;s29s33s60;s50s54s60s61;s8s9s12s16s60s61s62;s25s28s32s33s48s52s54s61s62;s32s33s37s42s64;s52s54s58s64s65;s61s62s64s65s66;s26s32s36s37s52s56s58s65s66;s37s38s68;s58s59s68s69;s65s66s68s69s70;s10s11s36s38s56s59s69s70;s10s11s13s17s69s70s72;s8s12s29s39s61s63;s39s43s74;s61s63s67s74;s12s74s75s76;s33s39s42s43s61s65s67s75s76;s42s47s78;s65s67s71s78s79;s76s78s79s80;s37s42s45s46s65s69s71s79s80;s45s46s82;s69s71s73s82;s79s80s82s84;s10s13s38s45s69s73s83s84;s13s83s84s86;s75s77s81;s43s47s75s79s81s88;s14s47s89;s14s18s79s81s85s89s90;s18s88s89s90s91;s14s46s47s79s83s85s90s91;s14s83s85s87s93;s49s50;s6s15s49s53s54s95;s53s54s58s66s96;s15s96s97;s95s96s98;s7s15s53s57s58s97s98;s57s59s100;s98s100s101;s9s16s50s62s63s95;s62s63s67s76s103;s95s99s103;s16s103s104s105;s54s62s66s67s95s97s99s104s105;s66s67s71s80s107;s97s107s108;s104s107s108s109;s58s66s70s71s97s101s102s108s109;s70s71s73s84s111;s101s102s111;s108s109s111s112;s11s17s59s70s73s101s112s113;s17s112s113s115;s12s16s63s76s77s104s106;s77s88s117;s106s117s118;s67s76s80s81s104s108s110s118s119;s80s81s85s91s120;s108s110s114s120s121;s118s119s120;s71s80s84s85s108s112s114s121s122;s87s94s124;s116s124s125;s124s125s126;s13s17s73s84s87s112s116s125s126;s18s81s88s91s92s118s121s123;s18s121s123s127s129;s14s18s85s91s94s121s125s127s130;s19s98s99s102s109;s20s105s106s110s119;s19s20s99s105s109s110s132s133;s19s20s21s22s109s110s114s122s134;s19s21s102s109s113s114s132s135;s21s113s114s116s126s136;s20s22s110s119s122s123s133s135;s22s122s123s127s130s138;s21s22s114s122s126s127s135s137s139;/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 Ni 06Sep2000|PAW_PBE Pt 05Jan2001</array>
                  <array dictRef="cc:atomType" size="2">Ni Pt</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.690 195.080</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">22 118</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>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.093</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.226</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">38.035</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">37.902</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-743.92320436</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-744.11127274</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-743.98589382</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.6041</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2526358E-02</array>
                  </module>
               </property>
            </propertyList>
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               <formula concise="Ni22Pt118">
                  <atomArray count="22 118" elementType="Ni Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">24310.458800000044</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/22Ni.118Pt">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
