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<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        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>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">IFC91_ompi</scalar>
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               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-11-25T01:44:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">25.6</scalar>
                  <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="a111 a135" order="S"/>
                  <bond atomRefs2="a111 a112" order="S"/>
                  <bond atomRefs2="a111 a113" order="S"/>
                  <bond atomRefs2="a112 a117" order="S"/>
                  <bond atomRefs2="a112 a113" order="S"/>
                  <bond atomRefs2="a112 a135" order="S"/>
                  <bond atomRefs2="a113 a116" order="S"/>
                  <bond atomRefs2="a113 a117" order="S"/>
                  <bond atomRefs2="a113 a139" order="S"/>
                  <bond atomRefs2="a114 a139" order="S"/>
                  <bond atomRefs2="a114 a134" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a114 a116" order="S"/>
                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a116 a139" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a117 a139" order="S"/>
                  <bond atomRefs2="a117 a135" order="S"/>
                  <bond atomRefs2="a118 a120" order="S"/>
                  <bond atomRefs2="a121 a140" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a122 a140" order="S"/>
                  <bond atomRefs2="a122 a132" order="S"/>
                  <bond atomRefs2="a126 a140" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a132 a140" order="S"/>
                  <bond atomRefs2="a134 a139" order="S"/>
                  <bond atomRefs2="a135 a139" order="S"/>
               </bondArray>
               <formula concise="Ni22Pt117Zr">
                  <atomArray count="22 117 1" elementType="Ni Pt Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">24206.604800000034</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/22Ni.117Pt.Zr">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;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;140/rA:140PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiZr/rB:s1;s1;s2s3;s1;s5;s5s6;s5s6;s2;s7s9;s9s10;s1s2s5s7s9s10;s5s12;s1s3s5s8s13;s3s14;s8s14s15;s15s16;s9s11;s2s4s9s18;s4s19;s19s20;s18s19s20s21;s3s4s15s20s21;s15s17s23;s20s21s23s24;s20s22s25;s6;s27;s27;s7s10;s28s30;s30s31;s6s7s27s28s30s31;s30s31s33;s6s8s27s29;s8s16s35;s29s35s36;s36s37;s11;s32s39;s10s11s30s32s39s40;s10s11s18s41;s7s10s13s30s34s42;s34s43;s42s43s44;s8s13s16s36s44;s16s17s24s46;s44s46s47;s16s17s36s38s47;s17s49;s38s49s50;s39;s11s18s39s42s52;s18s22s53;s52s53s54;s18s21s22s42s45s54;s45s48s56;s54s56s57;s21s24s25s47s48s57;s24s25s59;s57s59s60;s17s24s47s50s60;s50s62;s60s62s63;s54s55s58;s22s26s54s58s65;s26s66;s65s66s67;s25s26s60s61s67;s60s61s64s69;s67s69s70;s28s29;s31s32s34;s28s31s34s72s73;s72s74;s73s74s75;s29s37s72s75;s37s38s77;s75s77s78;s40s52;s32s40s73s80;s45s81;s73s76s81s82;s80s81s82s83;s44s45s48s57;s76s85;s44s48s78s79s85s86;s48s87;s78s79s87s88;s38s51s78s88s89;s51s63s90;s88s89s90s91;s52s55s80s82s84;s55s58s65s93;s82s84s93s94;s85;s94s95s96;s61s64s70;s88s92s98;s96s98s99;s63s64s88s91s92s98s99;s58s65s68s94s97;s68s71s102;s97s100s102s103;s61s70s71s98s100s103s104;s75s76s79s86;s83s84s95;s76s83s86s106s107;s106s108;s107s108s109;s79s86s89s106s109;s89s92s99s111;s109s111s112;s95s96s97s107s110;s96s97s100s104s114;s110s113s114s115;s96s99s100s112s113s115s116;s1s2s3s4s12s13s14s19s21s23;s9s12s13s19s21s42s43s56;s13s14s15s21s23s46s47s59s118;s6s13s33s34s43s44s46;s27s29s34s72s121;s32s34s41s42s43s45s73s81s82;s39s40s42s52s80s81s82s93;s13s21s43s44s45s46s48s56s57s59;s38s46s47s48s49s87s88s90;s47s50s51s63s88s91s101s126;s42s45s53s55s56s58s82s93s94;s26s56s57s58s59s61s66s69;s47s48s59s61s62s64s88s98s101;s58s61s66s67s68s69s71s102s103s105s129;s34s44s75s86s87s122;s34s44s45s73s76s82s83s85s86;s82s85s86s95s96s107s108s114;s85s86s87s88s96s111s112s117;s45s57s58s82s85s94s95s96s97;s57s58s61s96s97s100s102s104s105;s48s57s61s85s88s96s98s99s100;s86s96s109s110s113s114s116s117s134s135;s35s36s37s44s46s77s78s87s121s122s126s132;/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">1402.0000</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="3">PAW_PBE Pt 05Jan2001|PAW_PBE Ni 06Sep2000|PAW_PBE Zr_sv 07Sep2000</array>
                  <array dictRef="cc:atomType" size="3">Pt Ni Zr</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">195.080 58.690 91.224</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 10.000 12.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">117 22 1</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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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.404</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.453</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">45.365</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">45.316</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-761.39546215</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-761.45680569</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-761.41591000</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.8679</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5209308E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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               <formula convention="iupac:inchi" inline="InChI=1S/22Ni.117Pt.Zr">
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               </formula>
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</module>
