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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">
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                  <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="a344 a351" order="S"/>
                  <bond atomRefs2="a345 a346" order="S"/>
                  <bond atomRefs2="a350 a356" order="S"/>
                  <bond atomRefs2="a368 a369" order="S"/>
                  <bond atomRefs2="a372 a373" order="S"/>
                  <bond atomRefs2="a381 a383" order="S"/>
                  <bond atomRefs2="a386 a387" order="S"/>
                  <bond atomRefs2="a392 a393" order="S"/>
               </bondArray>
               <formula concise="Ni100Pt304Zr">
                  <atomArray count="100 304 1" elementType="Ni Pt Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">65264.27599999993</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/100Ni.304Pt.Zr">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:305;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;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;405/rA:405PtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiZr/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;s171s185;s2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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">4052.0000</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">304 100 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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <array dataType="xsd:double" dictRef="v:coefftotal" size="405">0.144 0.174 0.168 0.185 0.280 0.179 0.144 0.255 0.171 0.271 0.278 0.170 0.185 0.172 0.183 0.139 0.149 0.111 0.113 0.093 0.140 0.146 0.122 0.111 0.135 0.124 0.123 0.139 0.397 0.445 0.419 0.092 0.124 0.120 0.400 0.136 0.157 0.152 0.136 0.120 0.435 0.359 0.388 0.422 0.129 0.403 0.156 0.138 0.138 0.119 0.133 0.104 0.391 0.091 0.136 0.448 0.096 0.124 0.110 0.113 0.140 0.115 0.153 0.180 0.171 0.182 0.270 0.174 0.124 0.140 0.125 0.147 0.399 0.402 0.373 0.113 0.092 0.102 0.369 0.102 0.192 0.193 0.068 0.404 0.404 0.296 0.298 0.290 0.251 0.384 0.277 0.135 0.169 0.167 0.190 0.288 0.397 0.380 0.326 0.304 0.236 0.257 0.232 0.322 0.338 0.271 0.433 0.176 0.263 0.202 0.088 0.113 0.419 0.141 0.387 0.300 0.384 0.383 0.278 0.355 0.091 0.378 0.367 0.138 0.170 0.097 0.127 0.127 0.198 0.202 0.191 0.284 0.105 0.098 0.183 0.145 0.256 0.173 0.274 0.273 0.151 0.183 0.164 0.161 0.139 0.122 0.434 0.345 0.391 0.406 0.145 0.412 0.132 0.142 0.130 0.285 0.190 0.381 0.400 0.331 0.246 0.304 0.271 0.262 0.378 0.406 0.318 0.277 0.190 0.286 0.283 0.366 0.366 0.209 0.228 0.145 0.261 0.239 0.378 0.389 0.322 0.274 0.266 0.148 0.163 0.248 0.055 0.320 0.161 0.243 0.381 0.353 0.400 0.413 0.140 0.184 0.125 0.133 0.145 0.059 0.284 0.177 0.286 0.285 0.141 0.142 0.188 0.131 0.167 0.174 0.136 0.118 0.130 0.390 0.106 0.087 0.429 0.136 0.112 0.097 0.100 0.201 0.092 0.423 0.107 0.138 0.284 0.386 0.373 0.315 0.390 0.356 0.356 0.087 0.352 0.109 0.182 0.097 0.165 0.146 0.256 0.062 0.169 0.323 0.246 0.307 0.376 0.321 0.361 0.355 0.182 0.146 0.102 0.061 0.010 0.010 0.263 0.266 0.010 0.409 0.385 0.094 0.085 0.100 0.104 0.067 0.171 0.086 0.193 0.138 0.143 0.110 0.109 0.131 0.133 0.153 0.125 0.123 0.194 0.198 0.196 0.291 0.104 0.093 0.191 0.132 0.074 0.138 0.287 0.174 0.289 0.288 0.101 0.144 0.195 0.147 0.071 0.083 0.176 0.129 0.201 0.149 0.115 0.124 0.957 0.855 0.876 0.923 0.892 0.934 0.862 0.871 0.823 0.891 0.937 0.926 0.923 0.947 0.834 0.872 0.935 0.880 0.915 0.918 0.752 0.786 0.823 0.908 0.871 0.828 0.927 0.869 0.796 0.776 0.822 0.873 0.831 0.906 0.797 0.908 0.841 0.937 0.891 0.935 0.867 0.878 0.834 0.870 0.930 0.935 0.929 0.873 0.822 0.743 0.851 0.777 0.929 0.876 0.808 0.818 0.810 0.755 0.691 0.735 0.826 0.882 0.895 0.928 0.783 0.738 0.854 0.778 0.934 0.928 0.906 0.821 0.834 0.854 0.924 0.926 0.934 0.902 0.787 0.892 0.894 0.925 0.777 0.733 0.787 0.929 0.932 0.776 0.909 0.883 0.897 0.855 0.934 0.891 0.908 0.806 0.832 0.865 0.930 0.902 -0.058</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.294</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-2.618</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">153.946</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">151.622</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2270.20678008</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2270.20251153</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-2270.20535723</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.7328</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9993879E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">30.0</scalar>
                  <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>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="5.55871"
                        xFract="0.18529033"
                        y3="9.36962"
                        yFract="0.31232067"
                        z3="14.98179"
                        zFract="0.499393"/>
                  <atom elementType="Pt"
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