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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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only</scalar>
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               <parameter dictRef="v:platform">
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            </parameterList>
         </module>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.0</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="a302 a304" order="S"/>
                  <bond atomRefs2="a302 a405" order="S"/>
                  <bond atomRefs2="a304 a394" order="S"/>
                  <bond atomRefs2="a306 a327" order="S"/>
                  <bond atomRefs2="a307 a308" order="S"/>
                  <bond atomRefs2="a311 a332" order="S"/>
                  <bond atomRefs2="a312 a313" order="S"/>
                  <bond atomRefs2="a316 a317" order="S"/>
                  <bond atomRefs2="a319 a340" order="S"/>
                  <bond atomRefs2="a320 a321" order="S"/>
                  <bond atomRefs2="a330 a331" order="S"/>
                  <bond atomRefs2="a337 a338" order="S"/>
                  <bond atomRefs2="a345 a352" order="S"/>
                  <bond atomRefs2="a346 a347" order="S"/>
                  <bond atomRefs2="a351 a357" order="S"/>
                  <bond atomRefs2="a369 a370" order="S"/>
                  <bond atomRefs2="a373 a374" order="S"/>
                  <bond atomRefs2="a382 a384" order="S"/>
                  <bond atomRefs2="a387 a388" order="S"/>
                  <bond atomRefs2="a390 a391" order="S"/>
                  <bond atomRefs2="a393 a394" order="S"/>
               </bondArray>
               <formula concise="Ni100OPt305">
                  <atomArray count="100 1 305" elementType="Ni O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">65384.12939999993</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/100Ni.O.305Pt">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:306;307;308;309;310;311;312;313;314;315;316;317;318;319;320;321;322;323;324;325;326;327;328;329;330;331;332;333;334;335;336;337;338;339;340;341;342;343;344;345;346;347;348;349;350;351;352;353;354;355;356;357;358;359;360;361;362;363;364;365;366;367;368;369;370;371;372;373;374;375;376;377;378;379;380;381;382;383;384;385;386;387;388;389;390;391;392;393;394;395;396;397;398;399;400;401;402;403;404;405;406;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;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198;199;200;201;202;203;204;205;206;207;208;209;210;211;212;213;214;215;216;217;218;219;220;221;222;223;224;225;226;227;228;229;230;231;232;233;234;235;236;237;238;239;240;241;242;243;244;245;246;247;248;249;250;251;252;253;254;255;256;257;258;259;260;261;262;263;264;265;266;267;268;269;270;271;272;273;274;275;276;277;278;279;280;281;282;283;284;285;286;287;288;289;290;291;292;293;294;295;296;297;298;299;300;301;302;303;304;305/rA:406PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiO3/rB:s1;s2;s1;s2s4;s4;s3;s3s5;s7s8;s5s6;s8s10;s6;s10s12;s9s11;s11s13;s14s15;;s1s2;s17s18;s18s19;s1s17s18s19;s1s4s21;s17s21s22;s22s23;s3s7;s20s25;s25s26;s2s3s18s20s25s26;s18s20s28;s22s24;s29s30;s4s6s22s24s30;s6s12s32;s24s32s33;s30s32s33s34;s33s34;s27;s7s25s27s37;s7s9s38;s37s38s39;s3s7s8s9s25s39;s31s41;s31s35;s42s43;s12s13;s43s45;s12s33s36s45;s36s47;s45s47s48;s39s40;s9s14s39s50;s14s16s51;s44s51s52;s50s51s52s53;s15s16;s44s46s55;s13s15s45s46s55s56;s45s46s49s57;s55s56s57s58;s52s54;s16s52s55s60;s55s59s61;s60s61s62;s17s19;s64;s17s23;s64s66;s66;s20s26;s65s69;s69s70;s19s20s64s65s69s70;s19s20s29s72;s23s24s30;s73s74;s23s24s66s68s74;s24s34s76;s68s76s77;s74s76s77s78;s77s78;s27s37;s71s81;s26s27s69s71s81s82;s26s27s83;s69s71s83s84;s29s31s42;s73s75s86;s74s75s79;s86s87s88;s77s79s80;s88s90;s34s36s77s80s90;s36s48s92;s80s92s93;s37s40;s81s95;s40s50;s84s97;s42s84s86s97s98;s42s44s53s99;s86s89s99s100;s89s91;s100s101s102;s35s43s46s91s102;s91s104;s102s104s105;s36s48s49s93s105;s48s49s107;s93s107s108;s95;s40s50s95s97s110;s50s54s111;s97s111s112;s110s111s112s113;s53s54s60;s100s103s115;s112s113s115s116;s56s59s62;s103s106s118;s115s116s118s119;s58s59;s106s121;s118s119s121s122;s49s58s108s121s122;s108s124;s121s122s124s125;s112s114s117;s54s60s112s115s117s127;s60s63s128;s127s128s129;s62s63;s129s131;s59s62s118s121s123s131;s121s123s126s133;s131s133s134;s65s70;s65s67;s136s137;s67s68;s137s139;s68s78;s139s141;s71s82;s70s71s136s143;s136s138s144;s143s144s145;s65s70s136s137s138s145;s75s87s147;s75s79s88;s148s149;s141s142;s149s151;s78s80s141s151;s80s94s153;s151s153s154;s82s96;s143s146s156;s85s98;s146s158;s85s87s148s158s159;s87s89s101s160;s148s150s160s161;s88s89s91s102;s161s162s163;s90s91s105;s152s155s165;s163s165s166;s94s109;s154s155s168;s96s110;s156s170;s98s113;s158s172;s101s103s116;s161s164s174;s172s173s174s175;s102s103s106s119;s174s175s177;s105s106s122;s165s167s179;s177s179s180;s109s125;s168s182;s110s114;s170s184;s172s176;s184s185s186;s116s117s120;s174s176s178s188;s186s188s189;s119s120s123;s188s189s191;s179s181;s191s193;s125s126;s182s195;s193s195s196;s114s127s184s187;s127s130s198;s187s190s198s199;s130s132;s199s200s201;s132s135;s201s203;s134s135;s194s197s205;s203s205s206;s126s134s195s197s205s206;s138s140;s140s142;s209s210;s145s146s159;s138s145s209s212;s150s162s213;s209s211s213s214;s212s213s214s215;s150s152;s210s211s217;s142s151s152s210s217s218;s151s152s155s166s219;s217s218s219s220;s157s171;s146s157s159s212s222;s159s173s223;s212s216s223s224;s222s223s224s225;s162s164s175;s214s216s227;s224s225s227s228;s164s167;s217s221s230;s227s228s230s231;s166s167s180;s220s221s233;s230s231s233s234;s155s166s169s220s233s234;s169s183s236;s233s234s236s237;s171s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               </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">415</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">0.2000</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">4056.0000</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 O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Pt Ni O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">195.080 58.690 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 10.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">305 100 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>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                            units="nonsi:electronvolt">-2268.76135864</array>
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                            dictRef="v:efermi"
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                            units="nonsi:electronvolt">-2.7336</array>
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