vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 05 19
17:02:29
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
0.91788486 0.33887197 0.14359256
0.91788486 0.40233143 0.06025923
0.08455153 0.33887197 0.22692589
0.08455153 0.40233143 0.97692589
0.92000404 0.59369885 0.14072442
0.91486745 0.14679961 0.06087361
0.08646548 0.59510742 0.22449025
0.08155098 0.14676115 0.97617966
0.91730409 0.21174429 0.14268397
0.91691864 0.52890512 0.06023107
0.08396994 0.21172759 0.22775561
0.08383549 0.52903379 0.97638832
0.91788486 0.46579089 0.14359256
0.91788486 0.27541251 0.06025923
0.08455153 0.46579089 0.22692589
0.08455153 0.27541251 0.97692589
0.91788486 0.33887197 0.47692589
0.91788486 0.40233143 0.39359256
0.08455153 0.33887197 0.56025923
0.08455153 0.40233143 0.31025923
0.92444867 0.59421512 0.47646226
0.91467411 0.14677895 0.39422590
0.09036204 0.59336070 0.56157302
0.08138108 0.14676902 0.30953383
0.91737032 0.21173002 0.47599374
0.91996392 0.52946433 0.39408108
0.08400959 0.21174443 0.56108689
0.08589990 0.53033950 0.30829177
0.91788486 0.46579089 0.47692589
0.91788486 0.27541251 0.39359256
0.08455153 0.46579089 0.56025923
0.08455153 0.27541251 0.31025923
0.91788486 0.33887197 0.81025923
0.91788486 0.40233143 0.72692589
0.08455153 0.33887197 0.89359256
0.08455153 0.40233143 0.64359256
0.92121711 0.59422392 0.80964625
0.91469522 0.14677993 0.72751521
0.08671382 0.59389375 0.89551817
0.08130260 0.14682639 0.64288063
0.91769927 0.21172391 0.80935988
0.91893907 0.52936716 0.72767979
0.08439678 0.21173431 0.89443156
0.08662390 0.52911833 0.64384433
0.91788486 0.46579089 0.81025923
0.91788486 0.27541251 0.72692589
0.08455153 0.46579089 0.89359256
0.08455153 0.27541251 0.64359256
0.25121819 0.33887197 0.14359256
0.25121819 0.40233143 0.06025923
0.41788486 0.33887197 0.22692589
0.41788486 0.40233143 0.97692589
0.25320998 0.59395529 0.14092980
0.24819106 0.14678201 0.06087293
0.41891313 0.59435951 0.22620913
0.41488044 0.14675781 0.97618555
0.25063301 0.21173691 0.14266736
0.25125470 0.52899880 0.06047288
0.41727650 0.21173565 0.22775380
0.41861792 0.52888111 0.97700227
0.25121819 0.46579089 0.14359256
0.25121819 0.27541251 0.06025923
0.41788486 0.46579089 0.22692589
0.41788486 0.27541251 0.97692589
0.25121819 0.33887197 0.47692589
0.25121819 0.40233143 0.39359256
0.41788486 0.33887197 0.56025923
0.41788486 0.40233143 0.31025923
0.25932984 0.59330962 0.47881305
0.24799019 0.14679461 0.39420021
0.42665463 0.59705349 0.56042429
0.41472169 0.14678250 0.30953066
0.25067334 0.21173920 0.47601064
0.25217133 0.53020690 0.39355809
0.41737295 0.21176675 0.56103485
0.41894801 0.52958226 0.30856778
0.25121819 0.46579089 0.47692589
0.25121819 0.27541251 0.39359256
0.41788486 0.46579089 0.56025923
0.41788486 0.27541251 0.31025923
0.25121819 0.33887197 0.81025923
0.25121819 0.40233143 0.72692589
0.41788486 0.33887197 0.89359256
0.41788486 0.40233143 0.64359256
0.25396343 0.59471729 0.81264288
0.24803137 0.14678574 0.72751499
0.42046700 0.59363835 0.89634824
0.41465762 0.14687142 0.64287379
0.25101639 0.21172293 0.80937170
0.25353063 0.53017225 0.72875055
0.41772308 0.21173017 0.89443623
0.42018657 0.53106474 0.64305157
0.25121819 0.46579089 0.81025923
0.25121819 0.27541251 0.72692589
0.41788486 0.46579089 0.89359256
0.41788486 0.27541251 0.64359256
0.58455153 0.33887197 0.14359256
0.58455153 0.40233143 0.06025923
0.75121819 0.33887197 0.22692589
0.75121819 0.40233143 0.97692589
0.58747636 0.59459462 0.14339565
0.58152499 0.14680713 0.06087608
0.75547104 0.59424953 0.22682319
0.74821643 0.14678010 0.97618033
0.58396852 0.21175211 0.14270008
0.58512041 0.52949644 0.06164077
0.75063842 0.21173769 0.22776700
0.75076918 0.52946460 0.97545571
0.58455153 0.46579089 0.14359256
0.58455153 0.27541251 0.06025923
0.75121819 0.46579089 0.22692589
0.75121819 0.27541251 0.97692589
0.58455153 0.33887197 0.47692589
0.58455153 0.40233143 0.39359256
0.75121819 0.33887197 0.56025923
0.75121819 0.40233143 0.31025923
0.59030618 0.59267236 0.47319303
0.58132789 0.14679222 0.39421021
0.75586585 0.59338635 0.55929364
0.74806542 0.14678829 0.30954282
0.58404614 0.21173431 0.47597066
0.58707032 0.52844723 0.39194340
0.75069601 0.21176458 0.56106361
0.75372809 0.52931140 0.30845165
0.58455153 0.46579089 0.47692589
0.58455153 0.27541251 0.39359256
0.75121819 0.46579089 0.56025923
0.75121819 0.27541251 0.31025923
0.58455153 0.33887197 0.81025923
0.58455153 0.40233143 0.72692589
0.75121819 0.33887197 0.89359256
0.75121819 0.40233143 0.64359256
0.58527609 0.59384124 0.81043130
0.58138001 0.14678548 0.72750639
0.75341158 0.59448614 0.89334310
0.74799190 0.14685767 0.64285280
0.58433465 0.21171872 0.80936006
0.58580750 0.52925769 0.72809154
0.75104637 0.21174267 0.89440017
0.75244787 0.52918812 0.64271020
0.58455153 0.46579089 0.81025923
0.58455153 0.27541251 0.72692589
0.75121819 0.46579089 0.89359256
0.75121819 0.27541251 0.64359256
0.72426269 0.77352296 0.56041467
0.61045196 0.77836894 0.38525398
0.45934743 0.74616078 0.54002867
0.92547595 0.63679185 0.07540454
0.90814813 0.10401669 0.12672556
0.09254002 0.64035989 0.28075431
0.07471854 0.10396369 0.91038694
0.93327165 0.63709108 0.41129772
0.90810838 0.10399109 0.46009774
0.09792641 0.63640874 0.62706704
0.07482417 0.10398680 0.24367732
0.92881551 0.63693214 0.74323854
0.90804574 0.10394112 0.79324308
0.09255513 0.63691085 0.96088452
0.07474026 0.10404363 0.57700759
0.26107255 0.63689859 0.07532749
0.24147183 0.10401010 0.12673486
0.42208638 0.63734255 0.29195881
0.40808392 0.10395863 0.91039232
0.26619371 0.63870850 0.41709492
0.24143983 0.10402766 0.46011240
0.42349371 0.64577771 0.60430662
0.40817222 0.10400484 0.24365899
0.26178507 0.63958280 0.75531366
0.24143275 0.10393715 0.79322974
0.42895245 0.63661371 0.96179111
0.40808871 0.10409902 0.57695537
0.59447449 0.63722750 0.07717489
0.57484208 0.10403730 0.12675485
0.76572095 0.63704547 0.29223441
0.74137629 0.10397981 0.91039296
0.59525009 0.63623475 0.40771392
0.57478452 0.10400929 0.46010468
0.75874269 0.63558328 0.62722274
0.74153804 0.10401502 0.24363805
0.58879738 0.63677002 0.74423218
0.57474378 0.10392852 0.79319657
0.75975608 0.63743778 0.95892699
0.74139196 0.10407968 0.57694785
0.59308028 0.83120642 0.36218089
0.41184717 0.77993469 0.60870839
0.70662513 0.82313197 0.59599746
0.31292558 0.70608527 0.53024304
0.63933861 0.74842891 0.30421233
0.84757247 0.75826285 0.60204044
0.86039962 0.63908595 0.03536375
0.97348770 0.10176669 0.16652839
0.04427406 0.64140362 0.33048220
0.14001625 0.10167317 0.87057594
0.87065186 0.63895218 0.36941922
0.97340980 0.10180018 0.49997368
0.03436768 0.63857681 0.66830980
0.14013175 0.10178178 0.20382198
0.86339155 0.63886240 0.70348098
0.97333046 0.10169570 0.83307954
0.02719412 0.63914035 0.00085997
0.14006698 0.10184813 0.53716979
0.19525212 0.63938415 0.03579659
0.30680546 0.10175897 0.16654136
0.35357386 0.63996937 0.32878200
0.47337396 0.10167426 0.87057300
0.27243478 0.66646760 0.44637503
0.30675071 0.10186571 0.49999147
0.34051586 0.67580026 0.57088470
0.47347551 0.10182677 0.20379097
0.21110384 0.64055980 0.70685478
0.30670284 0.10170804 0.83308199
0.36288524 0.63912289 0.00122981
0.47342795 0.10191989 0.53711279
0.52918583 0.63900798 0.03692709
0.64017664 0.10182188 0.16657685
0.69992828 0.64039428 0.33122981
0.80667075 0.10169275 0.87057366
0.52862601 0.63814395 0.36904035
0.64008431 0.10188021 0.50000782
0.69189539 0.63688839 0.66587964
0.80684585 0.10186175 0.20376371
0.51887019 0.64215537 0.71070210
0.64000752 0.10168865 0.83305017
0.69486227 0.63946780 0.99912570
0.80675107 0.10188619 0.53712714
0.79672962 0.76492506 0.72452971
0.92441462 0.73436358 0.70498162
0.97222780 0.80684044 0.76578542
0.89703626 0.83441374 0.68530609
0.02534687 0.80427658 0.66355841
0.32106892 0.83351913 0.56531702
0.23580013 0.79025045 0.60452724
0.23745148 0.85060672 0.70433562
0.39228892 0.84757697 0.70814901
0.30537856 0.80296513 0.74585858
0.29383508 0.79046109 0.45117590
0.40095915 0.83027526 0.43613397
0.26225332 0.82609687 0.32021089
0.30111574 0.77035958 0.30233841
0.40382328 0.81327806 0.28748600
0.52244217 0.72130474 0.22351628
0.52851405 0.77977275 0.22199657
0.62638614 0.74681414 0.09969895
0.72449517 0.71856949 0.16495928
0.72618730 0.77711335 0.16097650
0.14212868 0.69516915 0.56969139
0.18958378 0.74904789 0.59005801
0.03332149 0.74671499 0.49062771
0.11891555 0.71386593 0.42283681
0.15949364 0.77006879 0.44552482
0.76668170 0.84862729 0.35200517
0.69009949 0.84410725 0.25716199
0.72440499 0.92255534 0.29079704
0.65328419 0.91536397 0.38713790
0.57381512 0.91066842 0.29327297
0.60078433 0.85574075 0.51115393
0.55019497 0.85435931 0.61438324
0.71694813 0.90166056 0.65783916
0.62908734 0.92759126 0.58111219
0.76594726 0.90342435 0.55440177
0.77377218 0.73677547 0.43637611
0.80853457 0.79300019 0.42761470
0.44164446 0.73256080 0.39800618
0.63898070 0.70269668 0.57049863
0.59059472 0.73433195 0.65574324
0.74164732 0.77009663 0.44873157
0.46491602 0.76307230 0.43057595
0.60209543 0.73432489 0.58884329
0.87567371 0.76379083 0.68695275
0.94676084 0.80493639 0.70115145
0.31528520 0.80898337 0.61464817
0.31234968 0.82872980 0.69851595
0.37042780 0.79813948 0.41469262
0.33243505 0.80199487 0.32605816
0.58136959 0.74969605 0.22701598
0.67012731 0.74797231 0.15909821
0.18871799 0.72332371 0.54429028
0.12276117 0.73935723 0.46970436
0.68330798 0.85527243 0.32126866
0.65703425 0.90398832 0.32336954
0.62804554 0.85748762 0.57590605
0.68883893 0.90045827 0.59356909
F F F
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465.65079506
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