vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 05 19
17:02:31
No title
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-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
200
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
282
4
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
type
atomspertype
element
mass
valence
pseudopotential
147Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
42O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
76H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
17C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
11.60079000 0.00000000 0.00000000
0.00000000 30.46772000 0.00000000
0.00000000 0.00000000 16.40601000
5798.69802481
0.08620103 0.00000000 0.00000000
0.00000000 0.03282162 0.00000000
0.00000000 0.00000000 0.06095327
0.92333271 0.34138955 0.13854257
0.92333271 0.40484901 0.05520924
0.08999938 0.34138955 0.22187590
0.08999938 0.40484901 0.97187590
0.92542551 0.59584047 0.13516028
0.92020165 0.14926698 0.05592892
0.09129838 0.59749380 0.21916918
0.08687821 0.14922067 0.97125974
0.92259061 0.21423243 0.13774254
0.92280716 0.53116233 0.05491616
0.08924615 0.21420593 0.22280586
0.08989968 0.53155614 0.97126181
0.92333271 0.46830847 0.13854257
0.92333271 0.27793009 0.05520924
0.08999938 0.46830847 0.22187590
0.08999938 0.27793009 0.97187590
0.92333271 0.34138955 0.47187590
0.92333271 0.40484901 0.38854257
0.08999938 0.34138955 0.55520924
0.08999938 0.40484901 0.30520924
0.92962724 0.59594419 0.47122769
0.92008058 0.14922246 0.38930352
0.09602206 0.59562774 0.55610542
0.08672300 0.14921391 0.30461249
0.92276746 0.21420682 0.47102410
0.92542546 0.53157349 0.38859465
0.08939585 0.21421319 0.55610239
0.09173134 0.53284290 0.30338340
0.92333271 0.46830847 0.47187590
0.92333271 0.27793009 0.38854257
0.08999938 0.46830847 0.55520924
0.08999938 0.27793009 0.30520924
0.92333271 0.34138955 0.80520924
0.92333271 0.40484901 0.72187590
0.08999938 0.34138955 0.88854257
0.08999938 0.40484901 0.63854257
0.92724473 0.59663424 0.80482450
0.92002357 0.14923931 0.72257520
0.09287572 0.59647031 0.89038674
0.08668390 0.14929922 0.63792107
0.92303829 0.21420049 0.80438197
0.92434149 0.53180172 0.72284851
0.08971098 0.21420568 0.88947990
0.09209540 0.53160420 0.63910542
0.92333271 0.46830847 0.80520924
0.92333271 0.27793009 0.72187590
0.08999938 0.46830847 0.88854257
0.08999938 0.27793009 0.63854257
0.25666604 0.34138955 0.13854257
0.25666604 0.40484901 0.05520924
0.42333271 0.34138955 0.22187590
0.42333271 0.40484901 0.97187590
0.25872156 0.59653486 0.13630342
0.25352455 0.14924654 0.05592885
0.42404216 0.59704887 0.22194029
0.42020560 0.14920870 0.97126876
0.25590628 0.21421966 0.13770900
0.25673717 0.53150005 0.05585175
0.42253567 0.21421412 0.22280370
0.42412511 0.53115902 0.97257828
0.25666604 0.46830847 0.13854257
0.25666604 0.27793009 0.05520924
0.42333271 0.46830847 0.22187590
0.42333271 0.27793009 0.97187590
0.25666604 0.34138955 0.47187590
0.25666604 0.40484901 0.38854257
0.42333271 0.34138955 0.55520924
0.42333271 0.40484901 0.30520924
0.26452060 0.59645241 0.47260036
0.25340492 0.14924479 0.38926559
0.43330972 0.60404546 0.55306804
0.42006906 0.14922960 0.30461150
0.25606243 0.21421688 0.47102328
0.25794681 0.53246652 0.38909837
0.42276897 0.21425112 0.55598982
0.42413710 0.53201690 0.30365035
0.25666604 0.46830847 0.47187590
0.25666604 0.27793009 0.38854257
0.42333271 0.46830847 0.55520924
0.42333271 0.27793009 0.30520924
0.25666604 0.34138955 0.80520924
0.25666604 0.40484901 0.72187590
0.42333271 0.34138955 0.88854257
0.42333271 0.40484901 0.63854257
0.26033472 0.59682942 0.80740003
0.25335465 0.14924545 0.72257554
0.42589168 0.59580539 0.89206964
0.42002513 0.14935415 0.63792562
0.25637155 0.21419802 0.80439378
0.25963101 0.53254981 0.72328317
0.42304289 0.21419516 0.88949923
0.42556540 0.53553738 0.63663257
0.25666604 0.46830847 0.80520924
0.25666604 0.27793009 0.72187590
0.42333271 0.46830847 0.88854257
0.42333271 0.27793009 0.63854257
0.58999938 0.34138955 0.13854257
0.58999938 0.40484901 0.05520924
0.75666604 0.34138955 0.22187590
0.75666604 0.40484901 0.97187590
0.59255270 0.59721756 0.13871397
0.58686564 0.14926988 0.05592743
0.76112140 0.59657774 0.22142520
0.75355085 0.14923967 0.97125727
0.58925291 0.21423590 0.13775213
0.59067461 0.53206608 0.05701483
0.75589785 0.21421340 0.22282439
0.75645913 0.53177748 0.97081424
0.58999938 0.46830847 0.13854257
0.58999938 0.27793009 0.05520924
0.75666604 0.46830847 0.22187590
0.75666604 0.27793009 0.97187590
0.58999938 0.34138955 0.47187590
0.58999938 0.40484901 0.38854257
0.75666604 0.34138955 0.55520924
0.75666604 0.40484901 0.30520924
0.59610374 0.59525285 0.46757290
0.58674346 0.14925403 0.38928060
0.76139291 0.59486620 0.55418062
0.75340865 0.14923194 0.30462908
0.58949557 0.21422102 0.47100243
0.59208966 0.53087793 0.38707560
0.75610297 0.21421898 0.55610606
0.75879707 0.53177056 0.30347886
0.58999938 0.46830847 0.47187590
0.58999938 0.27793009 0.38854257
0.75666604 0.46830847 0.55520924
0.75666604 0.27793009 0.30520924
0.58999938 0.34138955 0.80520924
0.58999938 0.40484901 0.72187590
0.75666604 0.34138955 0.88854257
0.75666604 0.40484901 0.63854257
0.59115353 0.59534323 0.80682078
0.58671782 0.14924195 0.72256850
0.75956734 0.59667820 0.88886781
0.75336474 0.14931307 0.63790583
0.58967302 0.21419457 0.80437751
0.59021075 0.53157804 0.72270462
0.75636496 0.21421465 0.88945579
0.75759980 0.53123049 0.63812532
0.58999938 0.46830847 0.80520924
0.58999938 0.27793009 0.72187590
0.75666604 0.46830847 0.88854257
0.75666604 0.27793009 0.63854257
0.72437081 0.76833349 0.58236101
0.61232774 0.76777252 0.40902697
0.47331696 0.72540227 0.56294062
0.93127225 0.63900553 0.07000444
0.91348511 0.10649037 0.12175667
0.09406639 0.64307180 0.27458580
0.08009085 0.10644465 0.90545413
0.93721468 0.63879278 0.40597654
0.91347296 0.10645149 0.45515762
0.10418660 0.63961309 0.62021557
0.08016091 0.10646510 0.23873294
0.93581847 0.63924753 0.73827716
0.91337631 0.10642693 0.78830812
0.09844959 0.63947233 0.95571627
0.08007696 0.10653247 0.57204734
0.26673256 0.63938716 0.07046158
0.24682066 0.10647826 0.12176651
0.42684097 0.63975733 0.28793432
0.41345582 0.10643126 0.90546242
0.26706720 0.64015317 0.40835849
0.24679734 0.10649643 0.45517141
0.44378216 0.65511920 0.59154940
0.41351653 0.10648235 0.23872982
0.27158179 0.64133903 0.74874269
0.24676255 0.10641529 0.78827564
0.43432150 0.63900434 0.95689773
0.41342531 0.10661664 0.57198668
0.59996317 0.63980971 0.07244043
0.58019309 0.10650772 0.12178458
0.77253327 0.63956901 0.28618874
0.74674556 0.10646207 0.90545564
0.60341409 0.63825131 0.40118972
0.58014314 0.10650166 0.45518939
0.76486122 0.63648767 0.62346383
0.74686454 0.10649203 0.23871862
0.59599998 0.63854927 0.74131687
0.58005731 0.10640697 0.78826009
0.76516970 0.63980708 0.95405171
0.74674450 0.10655613 0.57200846
0.58853664 0.82134261 0.39548196
0.39693561 0.75586938 0.62457254
0.70026667 0.81958485 0.60612763
0.21311733 0.70432207 0.50280486
0.64591783 0.74377772 0.32202238
0.84874873 0.75730830 0.62615145
0.86604358 0.64147674 0.03011507
0.97881252 0.10420836 0.16156363
0.04679168 0.64325597 0.32484410
0.14537474 0.10412697 0.86564427
0.87487660 0.64046865 0.36367433
0.97877889 0.10421892 0.49501153
0.04143141 0.64154967 0.66232804
0.14547134 0.10423247 0.19888592
0.87035271 0.64111971 0.69855489
0.97867475 0.10414688 0.82812454
0.03302393 0.64156726 0.99572517
0.14542319 0.10427859 0.53224184
0.20090807 0.64194872 0.03098353
0.31214120 0.10420146 0.16157949
0.35780539 0.64265856 0.32463030
0.47872989 0.10412949 0.86563621
0.23888744 0.66782135 0.43381925
0.31210972 0.10428029 0.49502765
0.21089835 0.68405611 0.55043348
0.47882202 0.10426769 0.19887395
0.21994554 0.64273174 0.70095399
0.31204001 0.10414538 0.82811149
0.36837932 0.64154610 0.99647269
0.47879468 0.10436332 0.53218784
0.53467690 0.64165746 0.03225872
0.64551453 0.10424999 0.16160652
0.70673573 0.64329352 0.32517615
0.81202612 0.10414801 0.86563476
0.53578286 0.64069868 0.36344170
0.64545496 0.10429423 0.49505449
0.69827327 0.63703013 0.66242126
0.81217394 0.10429279 0.19885910
0.52435058 0.64638291 0.71220055
0.64533675 0.10413742 0.82809587
0.70031344 0.64185980 0.99429058
0.81211594 0.10429297 0.53222373
0.79207560 0.76067504 0.74785155
0.92953175 0.73688179 0.72968145
0.95193450 0.81059081 0.79186923
0.86856536 0.83488698 0.71166392
0.00589334 0.81155576 0.68969863
0.26426088 0.79476169 0.58048968
0.22221241 0.74671806 0.63769954
0.19273392 0.81433690 0.72169284
0.34179179 0.82848995 0.70888344
0.30109391 0.78026429 0.76578925
0.29217985 0.76821687 0.46644867
0.39254877 0.81174039 0.46512867
0.27029507 0.81131221 0.34092322
0.31704035 0.75729377 0.31605438
0.41587407 0.80227025 0.31416909
0.53355998 0.72654921 0.22958442
0.55461684 0.78417045 0.24179568
0.65878469 0.75534400 0.11868948
0.74068036 0.71928790 0.18200149
0.75770758 0.77726538 0.19177848
0.03397195 0.70423236 0.51909082
0.10566574 0.75488391 0.54564998
0.99239311 0.75994372 0.41978802
0.07767000 0.71797670 0.37263173
0.14173206 0.77016268 0.40076594
0.75105052 0.84875238 0.41369246
0.71508979 0.83772246 0.30887409
0.70688998 0.91791012 0.33704429
0.60414062 0.90834485 0.41700833
0.56704976 0.89739097 0.31238738
0.56208634 0.84706027 0.54224123
0.53283439 0.83254320 0.64614914
0.67257910 0.89011247 0.69416517
0.55975903 0.91308157 0.63175523
0.70196006 0.90427488 0.59036794
0.77134060 0.72494592 0.46465039
0.81200230 0.78025881 0.44780484
0.45234488 0.71671549 0.41458851
0.65541575 0.69772565 0.60738074
0.58856390 0.73225562 0.68153556
0.74329379 0.75916589 0.47212032
0.46869309 0.74598002 0.45233937
0.61135206 0.72897300 0.61680790
0.87177374 0.76377827 0.71128021
0.92773222 0.80799955 0.72709371
0.28421245 0.77417709 0.63444535
0.28000571 0.80093626 0.71247251
0.37045589 0.78009240 0.43680497
0.34242480 0.78794254 0.34674307
0.59869820 0.75199542 0.24278023
0.69495696 0.75089120 0.18008589
0.10308971 0.72742807 0.50197924
0.07850467 0.74466823 0.41753715
0.68072473 0.84962526 0.36797686
0.63681750 0.89619653 0.35804842
0.59908959 0.84609024 0.60449090
0.63542525 0.89142890 0.63223363
F F F
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-3.00000000 0.00000000 0.00010000 0.00010000
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