vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 05 19
17:02:30
No title
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F
F
F
-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
0.92060879 0.34013076 0.14106756
0.92060879 0.40359022 0.05773423
0.08727546 0.34013076 0.22440089
0.08727546 0.40359022 0.97440089
0.92266394 0.59476859 0.13797704
0.91747204 0.14802218 0.05843248
0.08886480 0.59627175 0.22186355
0.08414128 0.14799537 0.97374688
0.91993199 0.21296943 0.14024520
0.91987826 0.53003117 0.05754717
0.08658773 0.21294763 0.22531648
0.08684448 0.53028321 0.97385922
0.92060879 0.46704968 0.14106756
0.92060879 0.27667130 0.05773423
0.08727546 0.46704968 0.22440089
0.08727546 0.27667130 0.97440089
0.92060879 0.34013076 0.47440089
0.92060879 0.40359022 0.39106756
0.08727546 0.34013076 0.55773423
0.08727546 0.40359022 0.30773423
0.92700203 0.59505515 0.47394934
0.91736943 0.14797968 0.39178309
0.09323253 0.59445647 0.55885233
0.08403127 0.14796565 0.30712957
0.92001219 0.21297166 0.47353485
0.92264666 0.53051236 0.39138219
0.08665953 0.21299143 0.55858979
0.08879399 0.53154725 0.30584478
0.92060879 0.46704968 0.47440089
0.92060879 0.27667130 0.39106756
0.08727546 0.46704968 0.55773423
0.08727546 0.27667130 0.30773423
0.92060879 0.34013076 0.80773423
0.92060879 0.40359022 0.72440089
0.08727546 0.34013076 0.89106756
0.08727546 0.40359022 0.64106756
0.92419440 0.59541567 0.80724803
0.91728512 0.14801972 0.72508604
0.08977515 0.59518037 0.89298281
0.08394728 0.14805926 0.64043666
0.92033066 0.21296305 0.80687472
0.92160507 0.53057858 0.72528065
0.08698929 0.21296423 0.89197532
0.08934741 0.53034738 0.64155097
0.92060879 0.46704968 0.80773423
0.92060879 0.27667130 0.72440089
0.08727546 0.46704968 0.89106756
0.08727546 0.27667130 0.64106756
0.25394212 0.34013076 0.14106756
0.25394212 0.40359022 0.05773423
0.42060879 0.34013076 0.22440089
0.42060879 0.40359022 0.97440089
0.25598614 0.59522575 0.13860945
0.25079672 0.14800442 0.05843357
0.42148686 0.59567234 0.22411842
0.41747131 0.14798714 0.97375395
0.25325764 0.21296215 0.14023034
0.25400562 0.53024373 0.05812410
0.41989428 0.21295698 0.22530953
0.42133607 0.53000316 0.97483105
0.25394212 0.46704968 0.14106756
0.25394212 0.27667130 0.05773423
0.42060879 0.46704968 0.22440089
0.42060879 0.27667130 0.97440089
0.25394212 0.34013076 0.47440089
0.25394212 0.40359022 0.39106756
0.42060879 0.34013076 0.55773423
0.42060879 0.40359022 0.30773423
0.26210726 0.59463499 0.47579909
0.25068658 0.14799421 0.39175945
0.43040882 0.60039550 0.55710893
0.41737962 0.14798866 0.30711999
0.25330548 0.21297955 0.47354228
0.25491953 0.53129616 0.39135074
0.42003666 0.21302364 0.55852036
0.42155510 0.53077120 0.30617239
0.25394212 0.46704968 0.47440089
0.25394212 0.27667130 0.39106756
0.42060879 0.46704968 0.55773423
0.42060879 0.27667130 0.30773423
0.25394212 0.34013076 0.80773423
0.25394212 0.40359022 0.72440089
0.42060879 0.34013076 0.89106756
0.42060879 0.40359022 0.64106756
0.25713630 0.59574702 0.81005971
0.25061953 0.14802588 0.72508687
0.42318243 0.59468078 0.89423017
0.41728425 0.14811305 0.64043193
0.25365381 0.21296210 0.80688235
0.25666186 0.53133597 0.72603601
0.42031662 0.21295748 0.89198408
0.42278538 0.53322465 0.63965264
0.25394212 0.46704968 0.80773423
0.25394212 0.27667130 0.72440089
0.42060879 0.46704968 0.89106756
0.42060879 0.27667130 0.64106756
0.58727546 0.34013076 0.14106756
0.58727546 0.40359022 0.05773423
0.75394212 0.34013076 0.22440089
0.75394212 0.40359022 0.97440089
0.58997744 0.59588105 0.14110346
0.58413298 0.14802745 0.05843316
0.75828332 0.59537424 0.22421321
0.75080580 0.14801139 0.97374962
0.58659588 0.21297468 0.14026043
0.58788181 0.53075688 0.05933840
0.75326160 0.21295822 0.22532613
0.75359230 0.53060628 0.97316885
0.58727546 0.46704968 0.14106756
0.58727546 0.27667130 0.05773423
0.75394212 0.46704968 0.22440089
0.75394212 0.27667130 0.97440089
0.58727546 0.34013076 0.47440089
0.58727546 0.40359022 0.39106756
0.75394212 0.34013076 0.55773423
0.75394212 0.40359022 0.30773423
0.59290294 0.59382742 0.47041921
0.58402518 0.14799787 0.39177131
0.75851510 0.59410023 0.55672063
0.75072228 0.14799152 0.30713921
0.58670581 0.21297827 0.47351150
0.58973050 0.52966959 0.38944674
0.75335548 0.21300789 0.55857028
0.75621958 0.53046758 0.30598374
0.58727546 0.46704968 0.47440089
0.58727546 0.27667130 0.39106756
0.75394212 0.46704968 0.55773423
0.75394212 0.27667130 0.30773423
0.58727546 0.34013076 0.80773423
0.58727546 0.40359022 0.72440089
0.75394212 0.34013076 0.89106756
0.75394212 0.40359022 0.64106756
0.58822939 0.59461043 0.80856509
0.58396625 0.14802505 0.72508032
0.75641753 0.59555515 0.89114045
0.75062094 0.14808622 0.64042010
0.58697097 0.21295843 0.80686941
0.58789621 0.53039856 0.72539259
0.75364361 0.21297230 0.89195457
0.75494569 0.53021774 0.64046042
0.58727546 0.46704968 0.80773423
0.58727546 0.27667130 0.72440089
0.75394212 0.46704968 0.89106756
0.75394212 0.27667130 0.64106756
0.72533919 0.77085483 0.57126200
0.61185497 0.77313317 0.39697306
0.47080205 0.73763238 0.55093456
0.92832710 0.63793028 0.07273809
0.91077221 0.10522128 0.12427360
0.09325959 0.64175657 0.27764784
0.07735699 0.10517904 0.90794575
0.93523980 0.63798934 0.40867513
0.91075121 0.10518287 0.45764934
0.10112417 0.63798459 0.62369745
0.07746829 0.10519330 0.24123667
0.93224246 0.63812253 0.74079878
0.91068178 0.10515594 0.79079307
0.09546077 0.63821522 0.95833078
0.07736808 0.10525604 0.57456496
0.26387177 0.63816205 0.07291744
0.24410323 0.10521228 0.12428248
0.42447057 0.63861118 0.28989339
0.41072352 0.10516938 0.90795259
0.26624464 0.63934502 0.41214095
0.24407856 0.10521918 0.45766619
0.43807734 0.64870381 0.60019801
0.41082247 0.10521114 0.24122795
0.26652157 0.64049108 0.75218851
0.24406728 0.10514851 0.79077144
0.43161970 0.63781672 0.95937428
0.41071226 0.10532550 0.57450989
0.59718357 0.63853528 0.07485090
0.57747434 0.10523935 0.12430185
0.76907444 0.63834292 0.28924448
0.74401220 0.10519562 0.90794941
0.59937852 0.63732112 0.40446653
0.57742417 0.10521066 0.45766944
0.76170976 0.63611827 0.62535289
0.74418177 0.10522059 0.24121397
0.59235540 0.63774417 0.74302790
0.57737176 0.10514119 0.79074729
0.76244607 0.63863762 0.95652650
0.74402779 0.10528786 0.57451861
0.59016258 0.82629913 0.37879859
0.40545091 0.76775031 0.61710406
0.70469002 0.82105072 0.60131051
0.26122880 0.70601855 0.51550899
0.64272026 0.74603996 0.31320195
0.84860912 0.75764777 0.61398320
0.86317933 0.64025569 0.03274342
0.97612172 0.10298573 0.16407679
0.04551754 0.64228081 0.32768114
0.14266319 0.10289884 0.86813712
0.87275154 0.63967784 0.36656461
0.97605975 0.10300891 0.49752390
0.03796254 0.63999270 0.66535572
0.14277850 0.10300561 0.20137410
0.86680242 0.63994584 0.70102615
0.97597348 0.10292063 0.83063350
0.03007182 0.64033106 0.99833146
0.14270878 0.10306357 0.53473214
0.19804366 0.64064127 0.03339844
0.30944498 0.10297846 0.16409163
0.35568636 0.64121727 0.32679557
0.47601999 0.10290078 0.86813120
0.25610190 0.66717797 0.44027536
0.30939694 0.10307228 0.49754278
0.27057485 0.68101742 0.55999417
0.47612544 0.10304637 0.20135201
0.21551092 0.64159274 0.70394190
0.30934180 0.10292628 0.83062822
0.36560170 0.64030805 0.99887402
0.47607211 0.10314230 0.53467827
0.53189627 0.64030370 0.03460236
0.64281733 0.10303476 0.16412288
0.70324643 0.64178143 0.32828361
0.80931613 0.10291944 0.86813173
0.53216582 0.63936382 0.36629356
0.64273534 0.10308644 0.49756376
0.69489073 0.63694893 0.66416082
0.80948668 0.10307648 0.20133080
0.52163080 0.64412519 0.71083048
0.64264328 0.10291287 0.83060479
0.69755296 0.64063668 0.99673688
0.80939579 0.10309036 0.53470319
0.79420050 0.76280280 0.73608543
0.92703230 0.73550962 0.71723884
0.96224019 0.80871081 0.77872494
0.88287349 0.83473549 0.69835734
0.01599670 0.80789140 0.67646636
0.29216408 0.81460288 0.57224464
0.22964155 0.76784796 0.62257034
0.21433987 0.83285203 0.71266570
0.36876854 0.83875521 0.70884995
0.30354319 0.79129177 0.75657050
0.29296981 0.77940939 0.45899371
0.39697740 0.82118613 0.45060868
0.26615952 0.81876273 0.33056312
0.30887487 0.76380974 0.30901532
0.40986398 0.80786895 0.30060302
0.52758371 0.72375361 0.22645242
0.54141005 0.78203408 0.23164138
0.64224424 0.75104631 0.10882146
0.73252598 0.71883933 0.17348636
0.74209109 0.77731976 0.17622848
0.08637708 0.69911038 0.54567616
0.14593073 0.75203593 0.56656499
0.01140322 0.75342558 0.45545966
0.09839569 0.71583316 0.39738606
0.15128587 0.77058183 0.42224807
0.76014215 0.84866036 0.38296620
0.70279544 0.84062217 0.28190986
0.71633610 0.92025989 0.31363637
0.62861866 0.91221831 0.40283154
0.56928326 0.90416120 0.30224545
0.58165889 0.85156931 0.52626175
0.54029877 0.84342851 0.63069855
0.69484698 0.89587992 0.67600697
0.59397621 0.92096121 0.60622026
0.73523723 0.90404688 0.57170487
0.77256241 0.73083584 0.45025681
0.81026292 0.78669461 0.43758059
0.44693863 0.72456677 0.40602228
0.64755286 0.69985716 0.58870387
0.58973510 0.73328657 0.66872619
0.74261050 0.76461820 0.46026818
0.46634780 0.75453567 0.44117608
0.60860658 0.73150933 0.60312148
0.87380075 0.76372967 0.69909552
0.93744839 0.80649785 0.71400012
0.30007572 0.79192157 0.62499494
0.29665118 0.81512876 0.70574190
0.37042229 0.78921761 0.42575701
0.33733158 0.79500617 0.33622275
0.58979821 0.75080241 0.23465568
0.68249299 0.74942438 0.16940578
0.14511634 0.72482532 0.52371072
0.10053832 0.74190655 0.44287381
0.68228573 0.85243810 0.34423618
0.64685438 0.90024248 0.34062701
0.61336759 0.85186338 0.59007144
0.66228591 0.89627647 0.61271605
F F F
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465.65079506
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