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Dreiding_constants.py
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Dreiding_constants.py
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Dreiding_atom_parameters = {
#Atom R1 theta R0 D0 phi S
"H_": (0.330, 180.0 , 3.195 , 0.0152, 0.0, 12.382),
"B_3": (0.880, 109.471, 4.02 , 0.095 , 0.0, 14.23),
"B_2": (0.790, 120.0 , 4.02 , 0.095 , 0.0, 14.23),
"C_3": (0.770, 109.471, 3.8983, 0.0951, 0.0, 14.034),
"C_R": (0.700, 120.0 , 3.8983, 0.0951, 0.0, 14.034),
"C_2": (0.670, 120.0 , 3.8983, 0.0951, 0.0, 14.034),
"C_1": (0.602, 180.0 , 3.8983, 0.0951, 0.0, 14.034),
"N_3": (0.702, 106.7 , 3.6621, 0.0774, 0.0, 13.843),
"N_R": (0.650, 120.0 , 3.6621, 0.0774, 0.0, 13.843),
"N_2": (0.615, 120.0 , 3.6621, 0.0744, 0.0, 13.843),
"N_1": (0.556, 180.0 , 3.6621, 0.0744, 0.0, 13.843),
"O_3": (0.660, 104.51 , 3.4046, 0.0957, 0.0, 13.483),
"O_R": (0.660, 120.0 , 3.4046, 0.0957, 0.0, 13.483),
"O_2": (0.560, 120.0 , 3.4046, 0.0957, 0.0, 13.483),
"O_1": (0.528, 180.0 , 3.4046, 0.0957, 0.0, 13.483),
"F_": (0.611, 180.0 , 3.4720, 0.0725, 0.0, 14.444),
"Al3": (1.047, 109.471, 4.39 , 0.31 , 0.0, 12.0),
"Si3": (0.937, 109.471, 4.27 , 0.31 , 0.0, 12.0),
"P_3": (0.890, 93.3 , 4.15 , 0.32 , 0.0, 12.0),
"S_3": (1.040, 92.1 , 4.03 , 0.344 , 0.0, 12.0),
"S_R": (1.040, 92.1 , 4.03 , 0.344 , 0.0, 12.0), # same as S_3, but R is more useful
"Cl_": (0.997, 180.0 , 3.9503, 0.2833, 0.0, 13.861),
"Ga3": (1.210, 109.471, 4.39 , 0.4 , 0.0, 12.0),
"Ge3": (1.210, 109.471, 4.27 , 0.4 , 0.0, 12.0),
"As3": (1.210, 92.1 , 4.15 , 0.41 , 0.0, 12.0),
"Se3": (1.210, 90.6 , 4.03 , 0.43 , 0.0, 12.0),
"Br_": (1.167, 180.0 , 3.95 , 0.37 , 0.0, 12.0),
"In3": (1.390, 109.471, 4.59 , 0.55 , 0.0, 12.0),
"Sn3": (1.373, 109.471, 4.47 , 0.55 , 0.0, 12.0),
"Sb3": (1.432, 91.6 , 4.35 , 0.55 , 0.0, 12.0),
"Te3": (1.280, 90.3 , 4.23 , 0.57 , 0.0, 12.0),
"I_": (1.360, 180.0 , 4.15 , 0.51 , 0.0, 12.0),
"Na": (1.860, 90.0 , 3.144 , 0.5 , 0.0, 12.0),
"Ca": (1.940, 90.0 , 3.472 , 0.05 , 0.0, 12.0),
"Fe": (1.285, 90.0 , 4.54 , 0.055 , 0.0, 12.0),
"Zn": (1.330, 109.471, 4.54 , 0.055 , 0.0, 12.0),
"Cu": (1.302, 90.0 , 4.54 , 0.055 , 0.0, 12.0), # R1 taken from UFF, the rest are just a copy of DREIDING Zn
"Zr": (1.564, 109.471, 4.54 , 0.055 , 0.0, 12.0), # R1 taken from UFF, the rest are just a copy of DREIDING Zn
"Cr": (1.345, 90.0 , 4.54 , 0.055 , 0.0, 12.0), # R1 taken from UFF, the rest are just a copy of DREIDING Zn
# added for easier IDs
"O_2_M": (0.560, 120.0 , 3.4046, 0.0957, 0.0, 13.483),
"O_3_M": (0.660, 104.51 , 3.4046, 0.0957, 0.0, 13.483)
}
Dreiding_bond_orders_0 = {
("Cu", "Cu") : 0.25,
("Cu", "O_2_M") : 0.50,
("Zn", "O_2_M") : 0.50,
("Zr", "O_2_M") : 0.50,
("Cr", "O_2_M") : 0.50,
("Zn", "O_3_M") : 0.50,
("Zr", "O_3_M") : 0.50,
("Cr", "O_3_M") : 0.50,
'S': 1.00,
'A': 1.50,
'D': 2.00,
'T': 3.00
}