vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 05 19
17:02:33
No title
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-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
0.92469468 0.34201895 0.13728007
0.92469468 0.40547841 0.05394674
0.09136135 0.34201895 0.22061340
0.09136135 0.40547841 0.97061340
0.92675799 0.59639520 0.13368139
0.92158715 0.14988644 0.05468540
0.09248059 0.59808406 0.21781076
0.08828154 0.14986424 0.96996898
0.92397992 0.21486325 0.13648795
0.92428203 0.53175438 0.05350984
0.09064550 0.21482017 0.22156891
0.09143442 0.53220321 0.96992874
0.92469468 0.46893787 0.13728007
0.92469468 0.27855949 0.05394674
0.09136135 0.46893787 0.22061340
0.09136135 0.27855949 0.97061340
0.92469468 0.34201895 0.47061340
0.92469468 0.40547841 0.38728007
0.09136135 0.34201895 0.55394674
0.09136135 0.40547841 0.30394674
0.93091389 0.59640714 0.46981413
0.92143034 0.14983057 0.38801704
0.09737673 0.59615962 0.55474206
0.08808520 0.14982569 0.30334583
0.92408422 0.21483150 0.46977620
0.92685333 0.53208690 0.38723955
0.09072186 0.21485711 0.55484646
0.09323942 0.53349353 0.30214421
0.92469468 0.46893787 0.47061340
0.92469468 0.27855949 0.38728007
0.09136135 0.46893787 0.55394674
0.09136135 0.27855949 0.30394674
0.92469468 0.34201895 0.80394674
0.92469468 0.40547841 0.72061340
0.09136135 0.34201895 0.88728007
0.09136135 0.40547841 0.63728007
0.92874427 0.59726372 0.80354145
0.92141447 0.14985780 0.72131097
0.09436434 0.59715535 0.88904271
0.08805098 0.14990110 0.63667606
0.92437049 0.21483518 0.80311254
0.92573211 0.53243353 0.72161981
0.09105513 0.21485160 0.88819358
0.09351977 0.53221773 0.63790647
0.92469468 0.46893787 0.80394674
0.92469468 0.27855949 0.72061340
0.09136135 0.46893787 0.88728007
0.09136135 0.27855949 0.63728007
0.25802801 0.34201895 0.13728007
0.25802801 0.40547841 0.05394674
0.42469468 0.34201895 0.22061340
0.42469468 0.40547841 0.97061340
0.26007699 0.59721656 0.13505988
0.25491683 0.14986581 0.05468377
0.42531684 0.59771273 0.22079603
0.42161049 0.14985212 0.96997460
0.25729967 0.21485007 0.13646169
0.25810705 0.53218307 0.05463492
0.42394249 0.21483087 0.22155822
0.42552269 0.53173063 0.97144858
0.25802801 0.46893787 0.13728007
0.25802801 0.27855949 0.05394674
0.42469468 0.46893787 0.22061340
0.42469468 0.27855949 0.97061340
0.25802801 0.34201895 0.47061340
0.25802801 0.40547841 0.38728007
0.42469468 0.34201895 0.55394674
0.42469468 0.40547841 0.30394674
0.26552298 0.59751108 0.47109953
0.25475438 0.14984475 0.38799098
0.43479079 0.60568082 0.55113855
0.42142963 0.14984464 0.30334184
0.25737780 0.21484115 0.46977895
0.25962454 0.53312448 0.38792686
0.42410540 0.21489492 0.55474390
0.42551731 0.53261962 0.30238526
0.25802801 0.46893787 0.47061340
0.25802801 0.27855949 0.38728007
0.42469468 0.46893787 0.55394674
0.42469468 0.27855949 0.30394674
0.25802801 0.34201895 0.80394674
0.25802801 0.40547841 0.72061340
0.42469468 0.34201895 0.88728007
0.42469468 0.40547841 0.63728007
0.26190800 0.59738208 0.80611526
0.25474596 0.14986279 0.72131031
0.42725366 0.59634352 0.89098099
0.42140209 0.14996159 0.63669159
0.25770588 0.21483190 0.80312627
0.26116620 0.53319573 0.72192424
0.42438685 0.21484088 0.88821315
0.42696842 0.53660912 0.63509918
0.25802801 0.46893787 0.80394674
0.25802801 0.27855949 0.72061340
0.42469468 0.46893787 0.88728007
0.42469468 0.27855949 0.63728007
0.59136135 0.34201895 0.13728007
0.59136135 0.40547841 0.05394674
0.75802801 0.34201895 0.22061340
0.75802801 0.40547841 0.97061340
0.59382878 0.59789664 0.13754256
0.58825262 0.14988834 0.05468505
0.76250537 0.59719338 0.22004448
0.75494171 0.14987805 0.96996705
0.59064464 0.21486649 0.13649539
0.59206070 0.53271286 0.05582190
0.75730323 0.21482799 0.22158095
0.75785408 0.53236320 0.96963588
0.59136135 0.46893787 0.13728007
0.59136135 0.27855949 0.05394674
0.75802801 0.46893787 0.22061340
0.75802801 0.27855949 0.97061340
0.59136135 0.34201895 0.47061340
0.59136135 0.40547841 0.38728007
0.75802801 0.34201895 0.55394674
0.75802801 0.40547841 0.30394674
0.59782865 0.59599992 0.46613354
0.58808470 0.14985733 0.38800438
0.76292492 0.59525114 0.55293673
0.75476736 0.14984630 0.30336015
0.59081830 0.21484566 0.46975351
0.59325994 0.53146286 0.38587318
0.75743278 0.21486174 0.55485298
0.76011574 0.53240817 0.30226136
0.59136135 0.46893787 0.47061340
0.59136135 0.27855949 0.38728007
0.75802801 0.46893787 0.55394674
0.75802801 0.27855949 0.30394674
0.59136135 0.34201895 0.80394674
0.59136135 0.40547841 0.72061340
0.75802801 0.34201895 0.88728007
0.75802801 0.40547841 0.63728007
0.59263071 0.59568735 0.80599614
0.58811378 0.14985964 0.72130630
0.76117406 0.59724074 0.88781030
0.75473564 0.14991561 0.63665720
0.59099949 0.21482882 0.80310820
0.59138908 0.53219817 0.72133499
0.75770808 0.21486042 0.88816736
0.75889717 0.53172374 0.63700010
0.59136135 0.46893787 0.80394674
0.59136135 0.27855949 0.72061340
0.75802801 0.46893787 0.88728007
0.75802801 0.27855949 0.63728007
0.72328336 0.76714058 0.58797319
0.61244949 0.76510560 0.41497515
0.47358682 0.71937703 0.56865457
0.93274702 0.63956460 0.06862884
0.91485794 0.10712967 0.12050281
0.09450568 0.64370804 0.27305049
0.08145476 0.10708472 0.90420942
0.93820375 0.63915587 0.40456004
0.91482175 0.10709109 0.45390632
0.10553688 0.64037855 0.61851292
0.08152705 0.10710748 0.23745374
0.93762684 0.63982055 0.73698821
0.91475265 0.10707353 0.78705382
0.09993403 0.64010198 0.95441573
0.08144875 0.10717491 0.57077019
0.26815282 0.64001784 0.06921577
0.24819689 0.10711607 0.12051196
0.42799055 0.64029651 0.28698574
0.41482012 0.10706992 0.90421770
0.26717079 0.64083666 0.40696236
0.24814236 0.10713331 0.45392984
0.44622429 0.65823974 0.58745030
0.41488349 0.10712476 0.23745483
0.27409502 0.64174359 0.74700309
0.24813880 0.10705899 0.78701614
0.43566614 0.63958336 0.95563348
0.41479520 0.10726909 0.57070515
0.60135481 0.64043619 0.07122123
0.58156605 0.10714641 0.12053038
0.77424433 0.64017224 0.28466560
0.74810720 0.10710055 0.90420818
0.60545832 0.63868961 0.39952807
0.58148680 0.10714792 0.45395573
0.76648881 0.63662763 0.62252307
0.74822666 0.10713506 0.23744530
0.59779602 0.63888926 0.74043570
0.58142946 0.10705226 0.78700541
0.76652679 0.64040331 0.95280672
0.74812080 0.10719516 0.57073533
0.58819516 0.81885494 0.40382976
0.39263994 0.75014660 0.62818058
0.69685953 0.81888035 0.60889017
0.18838907 0.70349994 0.49632723
0.64747849 0.74274337 0.32637211
0.84846508 0.75720464 0.63229259
0.86749079 0.64210245 0.02878495
0.98018299 0.10482413 0.16030121
0.04745627 0.64377454 0.32341212
0.14672800 0.10474630 0.86439714
0.87591616 0.64086652 0.36220879
0.98014547 0.10482983 0.49373484
0.04302127 0.64230437 0.66084297
0.14684316 0.10485100 0.19762474
0.87214058 0.64172758 0.69730590
0.98004683 0.10476557 0.82686041
0.03449571 0.64219755 0.99441570
0.14680249 0.10489141 0.53098136
0.20234489 0.64261650 0.02975450
0.31351478 0.10481750 0.16031744
0.35885150 0.64343720 0.32344480
0.48008201 0.10474880 0.86438738
0.23034305 0.66796817 0.43030161
0.31347816 0.10488885 0.49375505
0.18222223 0.68560470 0.54549716
0.48019476 0.10488351 0.19761801
0.22216033 0.64332545 0.69943258
0.31341035 0.10476021 0.82684350
0.36978517 0.64217339 0.99524759
0.48017717 0.10497914 0.53092696
0.53607668 0.64234393 0.03107558
0.64688610 0.10486195 0.16034208
0.70848571 0.64407530 0.32361258
0.81337883 0.10476776 0.86438523
0.53764331 0.64139578 0.36200270
0.64682728 0.10490350 0.49378391
0.70001180 0.63706278 0.66153551
0.81354193 0.10490627 0.19760636
0.52576365 0.64751952 0.71306345
0.64670440 0.10475512 0.82683147
0.70169989 0.64248458 0.99306114
0.81349846 0.10489988 0.53096760
0.79117027 0.75963018 0.75379440
0.93068577 0.73763990 0.73595236
0.94669587 0.81152811 0.79847955
0.86143587 0.83490202 0.71838763
0.00066167 0.81339785 0.69642650
0.25090011 0.78453607 0.58517200
0.22020407 0.73675774 0.64602555
0.18265987 0.80496514 0.72637345
0.32761007 0.82284126 0.70911543
0.29923707 0.77491969 0.76986723
0.29194159 0.76258977 0.47015758
0.39020228 0.80689062 0.47237342
0.27240616 0.80756292 0.34613800
0.32120482 0.75404538 0.31970938
0.41876889 0.79938863 0.32113624
0.53688935 0.72805034 0.23128099
0.56125977 0.78519008 0.24702359
0.66723453 0.75747933 0.12388970
0.74478370 0.71958777 0.18625341
0.76533127 0.77715477 0.19958210
0.00853992 0.70688115 0.50506165
0.08438767 0.75605750 0.53435023
0.98372671 0.76297943 0.40214603
0.06696879 0.71907783 0.36016692
0.13562994 0.76971635 0.39039627
0.74572309 0.84872802 0.42869069
0.72066527 0.83648824 0.32299163
0.70163954 0.91668363 0.34881265
0.59245764 0.90614826 0.42363505
0.56661979 0.89400335 0.31810187
0.55234098 0.84465347 0.55046336
0.52972085 0.82731980 0.65350525
0.66131972 0.88727722 0.70320802
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0.77068235 0.72204428 0.47200884
0.81294110 0.77699293 0.45301281
0.45517841 0.71285276 0.41914554
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0.74356773 0.75648644 0.47815403
0.47041984 0.74188021 0.45782950
0.61147908 0.72763002 0.62335558
0.87072438 0.76384137 0.71742183
0.92279907 0.80872095 0.73369082
0.27748432 0.76549107 0.63943025
0.27170484 0.79377153 0.71589007
0.37055429 0.77547242 0.44229093
0.34490568 0.78437424 0.35215377
0.60326256 0.75261884 0.24698001
0.70117236 0.75163080 0.18553396
0.08173576 0.72862944 0.49032197
0.06721468 0.74595794 0.40491764
0.67969379 0.84822952 0.37998592
0.63195283 0.89406645 0.36686352
0.59203635 0.84321529 0.61179647
0.62204417 0.88880951 0.64201009
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