vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 09 22
23:27:22
No title
0
Normal
Normal (blocked Davidson)
F
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60
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No title
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135
5
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
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
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
B 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
C 5
C 5
type
atomspertype
element
mass
valence
pseudopotential
35Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
80O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
17H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
2C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
11.20000000 0.00000000 0.00000000
0.00000000 11.20000000 0.00000000
0.00000000 0.00000000 32.40000000
4064.25600000
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0.35439369 0.37514369 0.62399695
0.12927495 0.12293458 0.31285711
0.37479767 0.12206620 0.46620343
0.12277983 0.37641216 0.36204123
0.37141270 0.37348463 0.41426756
0.11776378 0.60814806 0.52296850
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0.12347871 0.87233974 0.57297457
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0.62993387 0.87074667 0.36002952
0.87239047 0.87834014 0.41778197
0.12761321 0.00079063 0.54819481
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0.39031045 0.23556029 0.64458683
0.12493953 0.24667946 0.55160157
0.37953863 0.50070179 0.23180481
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0.44987948 0.36900008 0.58446095
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0.23635469 0.37343546 0.60473592
0.25642998 0.11735027 0.28779296
0.01084535 0.12367051 0.28349505
0.12453228 0.00062468 0.34010485
0.35755561 0.24763678 0.44056244
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0.36465267 0.49915168 0.44033427
0.50023777 0.37048002 0.39082213
0.24825309 0.37552824 0.38698305
0.25012105 0.11021312 0.49218582
0.00020602 0.12341971 0.49328830
0.10761851 0.49191367 0.54950262
0.37788922 0.75091701 0.23303912
0.38177264 0.73644400 0.64516367
0.12757738 0.74222515 0.54693633
0.38357527 0.99940190 0.23163908
0.38128824 0.01441223 0.64457581
0.50870527 0.87488618 0.59924882
0.17834277 0.86773410 0.23724542
0.25153878 0.87316307 0.60099270
0.25394866 0.62792555 0.28793373
0.00661755 0.62055545 0.28423029
0.12563184 0.50309518 0.33801733
0.37154032 0.75099309 0.44436198
0.11876188 0.75247213 0.33967494
0.40170367 0.99880765 0.43888683
0.49719724 0.84605859 0.38317639
0.24513832 0.87752537 0.39330041
0.24445784 0.61799374 0.49493145
0.99342970 0.62875569 0.49479293
0.61686048 0.99580719 0.54250055
0.88066296 0.25561454 0.23381527
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0.87190676 0.50664296 0.23030046
0.95407449 0.33517258 0.68290370
0.98458615 0.35913847 0.61305585
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0.63775938 0.44806966 0.62019842
0.75909651 0.12483699 0.28773964
0.50829041 0.12358858 0.28341399
0.62446340 0.00281164 0.33914646
0.87697439 0.25182104 0.44243202
0.62567444 0.25203710 0.33742507
0.87516469 0.50183673 0.44142220
0.99967852 0.37681678 0.38910785
0.74756311 0.37433499 0.39070946
0.74888655 0.14063948 0.49981658
0.49921410 0.13288686 0.49342386
0.62051548 0.50330565 0.54203085
0.87967594 0.75770816 0.23551245
0.90162701 0.85543693 0.67052555
0.62224791 0.75054083 0.54464626
0.88160743 0.00635093 0.23167641
0.91240395 0.05931283 0.62119590
0.98660321 0.87075983 0.59606329
0.67893966 0.87319478 0.23841416
0.74524056 0.87449131 0.59744558
0.75652084 0.61594940 0.28562024
0.50519625 0.61902858 0.28359437
0.62331016 0.49942325 0.33859044
0.86797779 0.75395262 0.44427655
0.64214541 0.75290584 0.33202131
0.86162187 0.99950181 0.44655200
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0.84626380 0.45678384 0.15535959
0.83581742 0.94661793 0.15426728
0.23753827 0.12125096 0.62512224
0.27653560 0.63036250 0.67998612
0.23808043 0.63558465 0.62389676
0.27760950 0.12222313 0.68103344
0.95452127 0.40765402 0.71702713
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359.16747114
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