USPEX中使用的化合价valences表(主要用于硬度计算etc.):
Z |
Element |
valence |
Z |
Element |
valence |
Z |
Element |
valence |
1 |
H |
1 |
35 |
Br |
1 |
69 |
Tm |
3 |
2 |
He |
0.5 |
36 |
Kr |
0.5 |
70 |
Yb |
3 |
3 |
Li |
1 |
37 |
Rb |
1 |
71 |
Lu |
3 |
4 |
Be |
2 |
38 |
Sr |
2 |
72 |
Hf |
4 |
5 |
B |
3 |
39 |
Y |
3 |
73 |
Ta |
5 |
6 |
C |
4 |
40 |
Zr |
4 |
74 |
W |
4 |
7 |
N |
3 |
41 |
Nb |
5 |
75 |
Re |
4 |
8 |
O |
2 |
42 |
Mo |
4 |
76 |
Os |
4 |
9 |
F |
1 |
43 |
Tc |
4 |
77 |
Ir |
4 |
10 |
Ne |
0.5 |
44 |
Ru |
4 |
78 |
Pt |
4 |
11 |
Na |
1 |
45 |
Rh |
4 |
79 |
Au |
1 |
12 |
Mg |
2 |
46 |
Pd |
4 |
80 |
Hg |
2 |
13 |
Al |
3 |
47 |
Ag |
1 |
81 |
Tl |
3 |
14 |
Si |
4 |
48 |
Cd |
2 |
82 |
Pb |
4 |
15 |
P |
3 |
49 |
In |
3 |
83 |
Bi |
3 |
16 |
S |
2 |
50 |
Sn |
4 |
84 |
Po |
2 |
17 |
Cl |
1 |
51 |
Sb |
3 |
85 |
At |
1 |
18 |
Ar |
0.5 |
52 |
Te |
2 |
86 |
Rn |
0.5 |
19 |
K |
1 |
53 |
I |
1 |
87 |
Fr |
1 |
20 |
Ca |
2 |
54 |
Xe |
0.5 |
88 |
Ra |
2 |
21 |
Sc |
3 |
55 |
Cs |
1 |
89 |
Ac |
3 |
22 |
Ti |
4 |
56 |
Ba |
2 |
90 |
Th |
4 |
23 |
V |
4 |
57 |
La |
3 |
91 |
Pa |
4 |
24 |
Cr |
3 |
58 |
Ce |
4 |
92 |
U |
4 |
25 |
Mn |
4 |
59 |
Pr |
3 |
93 |
Np |
4 |
26 |
Fe |
3 |
60 |
Nd |
3 |
94 |
Pu |
4 |
27 |
Co |
3 |
61 |
Pm |
3 |
95 |
Am |
4 |
28 |
Ni |
2 |
62 |
Sm |
3 |
96 |
Cm |
4 |
29 |
Cu |
2 |
63 |
Eu |
3 |
97 |
Bk |
4 |
30 |
Zn |
2 |
64 |
Gd |
3 |
98 |
Cf |
4 |
31 |
Ga |
3 |
65 |
Tb |
3 |
99 |
Es |
4 |
32 |
Ge |
4 |
66 |
Dy |
3 |
100 |
FM |
4 |
33 |
As |
3 |
67 |
Ho |
3 |
101 |
Md |
4 |
34 |
Se |
2 |
68 |
Er |
3 |
102 |
No |
4 |