vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 02 22
22:47:16
No title
0
Normal
Normal (blocked Davidson)
F
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102
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No title
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41
5
ion
element
atomtype
Sn 1
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
N 3
N 3
N 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
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
O 5
type
atomspertype
element
mass
valence
pseudopotential
1Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000
9C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
3N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
27H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
3375.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
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0.50653915 0.51723993 0.70215017
0.56772255 0.42635556 0.47624180
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0.29998219 0.62314022 0.56625897
0.27989952 0.65920685 0.40478613
0.48214903 0.48104541 0.47826705
0.56091942 0.57503545 0.64310931
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0.48482207 0.77792877 0.37537213
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