vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 05 19
17:02:34
No title
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F
F
2
F
F
F
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
0.92605664 0.34264834 0.13601758
0.92605664 0.40610780 0.05268425
0.09272331 0.34264834 0.21935091
0.09272331 0.40610780 0.96935091
0.92810621 0.59694202 0.13224570
0.92293743 0.15051157 0.05338357
0.09369929 0.59872386 0.21635198
0.08964035 0.15046902 0.96872886
0.92535139 0.21547158 0.13520218
0.92582853 0.53231607 0.05216761
0.09201954 0.21548173 0.22025826
0.09300057 0.53283445 0.96860611
0.92605664 0.46956726 0.13601758
0.92605664 0.27918888 0.05268425
0.09272331 0.46956726 0.21935091
0.09272331 0.27918888 0.96935091
0.92605664 0.34264834 0.46935091
0.92605664 0.40610780 0.38601758
0.09272331 0.34264834 0.55268425
0.09272331 0.40610780 0.30268425
0.93234175 0.59684957 0.46842057
0.92283106 0.15046681 0.38676102
0.09888512 0.59673353 0.55334194
0.08946207 0.15048251 0.30205919
0.92544947 0.21548689 0.46849661
0.92828517 0.53263236 0.38585928
0.09209630 0.21549575 0.55358599
0.09474041 0.53415434 0.30085074
0.92605664 0.46956726 0.46935091
0.92605664 0.27918888 0.38601758
0.09272331 0.46956726 0.55268425
0.09272331 0.27918888 0.30268425
0.92605664 0.34264834 0.80268425
0.92605664 0.40610780 0.71935091
0.09272331 0.34264834 0.88601758
0.09272331 0.40610780 0.63601758
0.93034638 0.59788201 0.80230825
0.92279156 0.15049139 0.72001011
0.09597691 0.59780832 0.88771788
0.08943842 0.15054146 0.63540162
0.92578761 0.21545645 0.80184018
0.92710573 0.53306399 0.72041244
0.09243081 0.21546701 0.88695337
0.09491115 0.53287809 0.63668672
0.92605664 0.46956726 0.80268425
0.92605664 0.27918888 0.71935091
0.09272331 0.46956726 0.88601758
0.09272331 0.27918888 0.63601758
0.25938997 0.34264834 0.13601758
0.25938997 0.40610780 0.05268425
0.42605664 0.34264834 0.21935091
0.42605664 0.40610780 0.96935091
0.26146325 0.59787540 0.13383067
0.25626710 0.15048719 0.05338959
0.42662752 0.59841484 0.21967185
0.42297674 0.15044866 0.96873101
0.25867281 0.21546212 0.13517921
0.25951478 0.53281618 0.05346259
0.42532020 0.21548948 0.22024617
0.42688696 0.53231808 0.97029467
0.25938997 0.46956726 0.13601758
0.25938997 0.27918888 0.05268425
0.42605664 0.46956726 0.21935091
0.42605664 0.27918888 0.96935091
0.25938997 0.34264834 0.46935091
0.25938997 0.40610780 0.38601758
0.42605664 0.34264834 0.55268425
0.42605664 0.40610780 0.30268425
0.26643246 0.59857308 0.46959795
0.25615771 0.15048728 0.38672946
0.43624931 0.60668189 0.54910016
0.42281560 0.15050165 0.30205757
0.25873760 0.21549924 0.46849758
0.26124712 0.53380913 0.38670940
0.42547813 0.21554488 0.55343659
0.42691052 0.53327056 0.30101183
0.25938997 0.46956726 0.46935091
0.25938997 0.27918888 0.38601758
0.42605664 0.46956726 0.55268425
0.42605664 0.27918888 0.30268425
0.25938997 0.34264834 0.80268425
0.25938997 0.40610780 0.71935091
0.42605664 0.34264834 0.88601758
0.42605664 0.40610780 0.63601758
0.26360022 0.59794906 0.80476310
0.25611665 0.15049706 0.72001209
0.42865627 0.59689663 0.88984237
0.42277586 0.15060682 0.63541848
0.25912806 0.21545300 0.80185395
0.26268459 0.53381720 0.72054016
0.42576522 0.21545408 0.88697646
0.42826781 0.53763236 0.63348232
0.25938997 0.46956726 0.80268425
0.25938997 0.27918888 0.71935091
0.42605664 0.46956726 0.88601758
0.42605664 0.27918888 0.63601758
0.59272331 0.34264834 0.13601758
0.59272331 0.40610780 0.05268425
0.75938997 0.34264834 0.21935091
0.75938997 0.40610780 0.96935091
0.59516239 0.59857901 0.13635262
0.58960496 0.15051144 0.05338386
0.76396448 0.59780218 0.21867210
0.75629424 0.15048646 0.96872509
0.59201652 0.21547328 0.13520623
0.59344119 0.53335312 0.05462985
0.75867675 0.21548719 0.22026869
0.75933158 0.53294924 0.96845509
0.59272331 0.46956726 0.13601758
0.59272331 0.27918888 0.05268425
0.75938997 0.46956726 0.21935091
0.75938997 0.27918888 0.96935091
0.59272331 0.34264834 0.46935091
0.59272331 0.40610780 0.38601758
0.75938997 0.34264834 0.55268425
0.75938997 0.40610780 0.30268425
0.59956328 0.59672823 0.46468142
0.58949709 0.15050452 0.38674353
0.76448733 0.59563933 0.55162027
0.75615288 0.15050231 0.30207520
0.59220506 0.21550396 0.46848098
0.59443593 0.53207564 0.38463476
0.75881463 0.21549646 0.55360336
0.76150762 0.53306904 0.30097935
0.59272331 0.46956726 0.46935091
0.59272331 0.27918888 0.38601758
0.75938997 0.46956726 0.55268425
0.75938997 0.27918888 0.30268425
0.59272331 0.34264834 0.80268425
0.59272331 0.40610780 0.71935091
0.75938997 0.34264834 0.88601758
0.75938997 0.40610780 0.63601758
0.59413888 0.59603186 0.80511313
0.58949868 0.15048892 0.72000107
0.76276799 0.59780811 0.88666364
0.75612418 0.15054807 0.63538736
0.59241834 0.21544973 0.80183273
0.59257054 0.53280330 0.71991488
0.75908451 0.21547452 0.88693430
0.76026772 0.53225842 0.63579546
0.59272331 0.46956726 0.80268425
0.59272331 0.27918888 0.71935091
0.75938997 0.46956726 0.88601758
0.75938997 0.27918888 0.63601758
0.72218173 0.76601866 0.59367010
0.61277443 0.76249830 0.42073738
0.47448474 0.71559314 0.57352488
0.93421592 0.64012050 0.06725510
0.91622313 0.10777976 0.11923575
0.09496155 0.64436870 0.27150326
0.08282648 0.10773253 0.90291738
0.93918809 0.63948824 0.40306878
0.91620170 0.10773812 0.45263034
0.10668722 0.64113598 0.61684129
0.08289963 0.10776785 0.23616336
0.93941604 0.64040332 0.73573623
0.91612755 0.10772917 0.78577463
0.10146043 0.64074659 0.95308098
0.08283369 0.10782859 0.56949315
0.26961742 0.64065181 0.06796354
0.24956486 0.10776346 0.11924734
0.42917305 0.64088307 0.28608746
0.41619079 0.10771332 0.90292453
0.26670255 0.64179883 0.40579766
0.24952275 0.10778522 0.45265224
0.44809238 0.65906702 0.58475814
0.41625920 0.10778360 0.23617066
0.27664812 0.64214593 0.74522944
0.24951356 0.10771113 0.78573130
0.43706874 0.64018309 0.95434737
0.41617860 0.10793109 0.56942752
0.60277264 0.64108900 0.07000156
0.58293595 0.10779595 0.11926598
0.77596984 0.64081213 0.28309220
0.74947791 0.10774899 0.90291562
0.60752161 0.63915080 0.39781866
0.58286746 0.10780856 0.45268455
0.76816348 0.63678227 0.62155244
0.74959697 0.10779340 0.23616270
0.59959602 0.63920969 0.73954848
0.58280048 0.10770721 0.78572832
0.76791310 0.64101046 0.95152648
0.74951036 0.10784185 0.56946604
0.58810100 0.81635752 0.41246125
0.38796163 0.74461812 0.63203831
0.69267359 0.81807061 0.61194603
0.16287984 0.70295157 0.48910503
0.64893352 0.74175643 0.33075094
0.84798524 0.75711872 0.63849455
0.86896220 0.64273065 0.02743794
0.98156351 0.10545226 0.15901439
0.04814522 0.64431168 0.32196928
0.14811427 0.10537820 0.86312442
0.87694366 0.64125482 0.36070879
0.98153048 0.10545141 0.49244304
0.04455086 0.64298905 0.65939938
0.14822710 0.10548151 0.19635259
0.87395817 0.64233180 0.69605398
0.98142926 0.10539730 0.82556643
0.03601607 0.64283316 0.99307700
0.14818604 0.10551636 0.52971416
0.20382316 0.64328891 0.02851435
0.31489870 0.10544570 0.15903162
0.35989823 0.64424463 0.32220728
0.48146695 0.10538045 0.86311326
0.22215667 0.66797346 0.42664016
0.31486132 0.10550941 0.49246278
0.15383652 0.68719506 0.54058967
0.48158040 0.10551103 0.19635168
0.22436714 0.64391807 0.69788006
0.31478993 0.10538820 0.82554475
0.37123688 0.64280777 0.99399544
0.48156232 0.10560857 0.52966257
0.53751027 0.64303634 0.02987377
0.64827154 0.10548624 0.15905533
0.71027635 0.64486390 0.32203039
0.81476374 0.10540017 0.86311153
0.53953217 0.64210132 0.36054147
0.64821294 0.10552472 0.49249309
0.70178698 0.63707553 0.66061034
0.81492228 0.10553142 0.19634307
0.52723668 0.64865378 0.71395329
0.64808398 0.10538601 0.82553832
0.70312677 0.64311226 0.99180256
0.81488378 0.10551871 0.52970719
0.79037068 0.75859091 0.75980511
0.93176509 0.73844121 0.74229827
0.94136997 0.81246223 0.80516727
0.85430855 0.83487570 0.72521219
0.99531668 0.81524292 0.70329294
0.23797079 0.77408478 0.59020847
0.21893116 0.72699861 0.65440962
0.17288222 0.79553266 0.73118527
0.31306788 0.81677854 0.70957501
0.29674170 0.76956879 0.77364644
0.29180511 0.75692696 0.47387612
0.38773223 0.80189706 0.47962230
0.27447064 0.80375216 0.35146247
0.32543090 0.75077217 0.32348271
0.42157784 0.79642800 0.32827597
0.54047549 0.72961269 0.23310039
0.56797818 0.78618138 0.25238123
0.67586744 0.75960736 0.12934613
0.74897079 0.71994161 0.19054786
0.77290641 0.77700318 0.20745281
0.98368299 0.70961117 0.49060105
0.06271900 0.75721229 0.52254542
0.97535732 0.76584021 0.38466465
0.05595026 0.72023124 0.34755734
0.12848331 0.76921667 0.37998587
0.73997725 0.84861745 0.44347116
0.72572224 0.83535664 0.33754596
0.69601697 0.91539802 0.36065625
0.58122653 0.90379512 0.43012501
0.56646156 0.89063381 0.32433373
0.54261149 0.84213806 0.55887975
0.52680666 0.82226501 0.66072275
0.64985966 0.88446033 0.71230898
0.52730267 0.90432935 0.65705696
0.66684801 0.90378465 0.61030698
0.76993988 0.71913909 0.47951342
0.81391452 0.77366940 0.45828602
0.45815273 0.70899034 0.42404530
0.66211970 0.69602690 0.62620110
0.58708430 0.73114670 0.69419680
0.74377076 0.75379578 0.48422065
0.47237721 0.73801859 0.46306613
0.61127418 0.72623848 0.62995239
0.86967274 0.76392569 0.72365884
0.91781960 0.80942387 0.74036800
0.27095402 0.75687478 0.64465586
0.26318071 0.78647495 0.71932081
0.37068557 0.77077827 0.44768471
0.34728615 0.78075745 0.35765756
0.60791865 0.75325948 0.25127960
0.70745297 0.75237502 0.19113816
0.06033032 0.72986854 0.47825413
0.05566240 0.74716470 0.39223863
0.67841884 0.84684698 0.39214068
0.62717612 0.89184874 0.37582020
0.58490448 0.84036653 0.61920644
0.60865982 0.88604466 0.65185260
F F F
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-3.00000000 0.00000000 0.00010000 0.00010000
465.65079506
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