Coverage for /builds/ase/ase/ase/data/cohesive_energies.py: 100.00%
3 statements
« prev ^ index » next coverage.py v7.5.3, created at 2025-08-02 00:12 +0000
1# fmt: off
3import numpy as np
5# http://metal.elte.hu/~groma/Anyagtudomany/kittel.pdf
6cohesive_energy_kittel2005 = np.array([
7 None, # X
8 None, # H
9 None, # He
10 1.63, # Li
11 3.32, # Bes
12 5.81, # B
13 7.37, # C
14 4.92, # N
15 2.60, # O
16 0.84, # F
17 0.020, # Ne
18 1.113, # Na
19 1.51, # Mg
20 3.39, # Al
21 4.63, # Si
22 3.43, # P
23 2.85, # S
24 1.40, # Cl
25 0.080, # Ar
26 0.934, # K
27 1.84, # Ca
28 3.90, # Sc
29 4.85, # Ti
30 5.31, # V
31 4.10, # Cr
32 2.92, # Mn
33 4.28, # Fe
34 4.39, # Co
35 4.44, # Ni
36 3.49, # Cu
37 1.35, # Zn
38 2.81, # Ga
39 3.85, # Ge
40 2.96, # As
41 2.46, # Se
42 1.22, # Br
43 0.116, # Kr
44 0.852, # Rb
45 1.72, # Sr
46 4.37, # Y
47 6.25, # Zr
48 7.57, # Nb
49 6.82, # Mo
50 6.85, # Tc
51 6.74, # Ru
52 5.75, # Rh
53 3.89, # Pd
54 2.95, # Ag
55 1.16, # Cd
56 2.52, # In
57 3.14, # Sn
58 2.75, # Sb
59 2.19, # Te
60 1.11, # I
61 0.16, # Xe
62 0.804, # Cs
63 1.90, # Ba
64 4.47, # La
65 4.32, # Ce
66 3.70, # Pr
67 3.40, # Nd
68 None, # Pm
69 2.14, # Sm
70 1.86, # Eu
71 4.14, # Gd
72 4.05, # Tb
73 3.04, # Dy
74 3.14, # Ho
75 3.29, # Er
76 2.42, # Tm
77 1.60, # Yb
78 4.43, # Lu
79 6.44, # Hf
80 8.10, # Ta
81 8.90, # W
82 8.03, # Re
83 8.17, # Os
84 6.94, # Ir
85 5.84, # Pt
86 3.81, # Au
87 0.67, # Hg
88 1.88, # Tl
89 2.03, # Pb
90 2.18, # Bi
91 1.50, # Po
92 None, # At
93 0.202, # Rn
94 None, # Fr
95 1.66, # Ra
96 4.25, # Ac
97 6.20, # Th
98 None, # Pa
99 5.55, # U
100 4.73, # Np
101 3.60, # Pu
102 2.73, # Am
103 3.99, # Cm
104 None, # Bk
105 None, # Cf
106 None, # Es
107 None, # Fm
108 None, # Md
109 None, # No
110 None, # Lr
111 None, # Rf
112 None, # Db
113 None, # Sg
114 None, # Bh
115 None, # Hs
116 None, # Mt
117 None, # Ds
118 None, # Rg
119 None, # Cn
120 None, # Nh
121 None, # Fl
122 None, # Mc
123 None, # Lv
124 None, # Ts
125 None, # Og
126])
128cohesive_energy = cohesive_energy_kittel2005