uff_relax/params/

data.rs

/// UFF (Universal Force Field) Parameter Table.
/// Sourced from: Rappe, A. K., et al. J. Am. Chem. Soc. 1992, 114, 10024-10035.
///
/// Format: label, r1, theta0, x1, d1, zeta, z_star, chi, u_i
pub const UFF_DATA: &[(&str, f64, f64, f64, f64, f64, f64, f64, f64)] = &[
    ("Du", 0.01, 180.0, 0.4, 5000.0, 12.0, 10.0, 9.66, 0.0),
    ("H_", 0.354, 180.0, 2.886, 0.044, 12.0, 0.712, 4.528, 0.0),
    ("D", 0.354, 180.0, 2.886, 0.044, 12.0, 0.712, 4.528, 0.0),
    ("H_b", 0.46, 83.5, 2.886, 0.044, 12.0, 0.712, 4.528, 0.0),
    ("He4+4", 0.849, 90.0, 2.362, 0.056, 15.24, 0.098, 9.66, 0.0),
    ("Li", 1.336, 180.0, 2.451, 0.025, 12.0, 1.026, 3.006, 0.0),
    ("Be3+2", 1.074, 109.47, 2.745, 0.085, 12.0, 1.565, 4.877, 0.0),
    ("B_3", 0.838, 109.47, 4.083, 0.18, 12.052, 1.755, 5.11, 0.0),
    ("B_2", 0.828, 120.0, 4.083, 0.18, 12.052, 1.755, 5.11, 0.0),
    ("C_3", 0.757, 109.47, 3.851, 0.105, 12.73, 1.912, 5.343, 2.119),
    ("C_R", 0.729, 120.0, 3.851, 0.105, 12.73, 1.912, 5.343, 0.0),
    ("C_2", 0.732, 120.0, 3.851, 0.105, 12.73, 1.912, 5.343, 0.0),
    ("C_1", 0.706, 180.0, 3.851, 0.105, 12.73, 1.912, 5.343, 0.0),
    ("N_3", 0.7, 106.7, 3.66, 0.069, 13.407, 2.544, 6.899, 0.45),
    ("N_R", 0.699, 120.0, 3.66, 0.069, 13.407, 2.544, 6.899, 0.0),
    ("N_2", 0.685, 111.2, 3.66, 0.069, 13.407, 2.544, 6.899, 0.0),
    ("N_1", 0.656, 180.0, 3.66, 0.069, 13.407, 2.544, 6.899, 0.0),
    ("O_3", 0.658, 104.51, 3.5, 0.06, 14.085, 2.3, 8.741, 0.018),
    ("O_3_z", 0.528, 146.0, 3.5, 0.06, 14.085, 2.3, 8.741, 0.018),
    ("O_R", 0.68, 110.0, 3.5, 0.06, 14.085, 2.3, 8.741, 0.0),
    ("O_2", 0.634, 120.0, 3.5, 0.06, 14.085, 2.3, 8.741, 0.0),
    ("O_1", 0.639, 180.0, 3.5, 0.06, 14.085, 2.3, 8.741, 0.0),
    ("F_", 0.668, 180.0, 3.364, 0.05, 14.762, 1.735, 10.874, 0.0),
    ("Ne4+4", 0.92, 90.0, 3.243, 0.042, 15.44, 0.194, 11.04, 0.0),
    ("Na", 1.539, 180.0, 2.983, 0.03, 12.0, 1.081, 2.843, 0.0),
    ("Mg3+2", 1.421, 109.47, 3.021, 0.111, 12.0, 1.787, 3.951, 0.0),
    ("Al3", 1.244, 109.47, 4.499, 0.505, 11.278, 1.792, 4.06, 0.0),
    ("Si3", 1.117, 109.47, 4.295, 0.402, 12.175, 2.323, 4.168, 1.225),
    ("P_3+3", 1.101, 93.8, 4.147, 0.305, 13.072, 2.863, 5.463, 2.4),
    ("P_3+5", 1.056, 109.47, 4.147, 0.305, 13.072, 2.863, 5.463, 2.4),
    ("P_3+q", 1.056, 109.47, 4.147, 0.305, 13.072, 2.863, 5.463, 2.4),
    ("S_3+2", 1.064, 92.1, 4.035, 0.274, 13.969, 2.703, 6.928, 0.484),
    ("S_3+4", 1.049, 103.2, 4.035, 0.274, 13.969, 2.703, 6.928, 0.484),
    ("S_3+6", 1.027, 109.47, 4.035, 0.274, 13.969, 2.703, 6.928, 0.484),
    ("S_R", 1.077, 92.2, 4.035, 0.274, 13.969, 2.703, 6.928, 0.0),
    ("S_2", 0.854, 120.0, 4.035, 0.274, 13.969, 2.703, 6.928, 0.0),
    ("Cl", 1.044, 180.0, 3.947, 0.227, 14.866, 2.348, 8.564, 0.0),
    ("Ar4+4", 1.032, 90.0, 3.868, 0.185, 15.763, 0.3, 9.465, 0.0),
    ("K_", 1.953, 180.0, 3.812, 0.035, 12.0, 1.165, 2.421, 0.0),
    ("Ca6+2", 1.761, 90.0, 3.399, 0.238, 12.0, 2.141, 3.231, 0.0),
    ("Sc3+3", 1.513, 109.47, 3.295, 0.019, 12.0, 2.592, 3.395, 0.0),
    ("Ti3+4", 1.412, 109.47, 3.175, 0.017, 12.0, 2.659, 3.47, 0.0),
    ("Ti6+4", 1.412, 90.0, 3.175, 0.017, 12.0, 2.659, 3.47, 0.0),
    ("V_3+5", 1.402, 109.47, 3.144, 0.016, 12.0, 2.679, 3.65, 0.0),
    ("Cr6+3", 1.345, 90.0, 3.023, 0.015, 12.0, 2.463, 3.415, 0.0),
    ("Mn6+2", 1.382, 90.0, 2.961, 0.013, 12.0, 2.43, 3.325, 0.0),
    ("Fe3+2", 1.27, 109.47, 2.912, 0.013, 12.0, 2.43, 3.76, 0.0),
    ("Fe6+2", 1.335, 90.0, 2.912, 0.013, 12.0, 2.43, 3.76, 0.0),
    ("Co6+3", 1.241, 90.0, 2.872, 0.014, 12.0, 2.43, 4.105, 0.0),
    ("Ni4+2", 1.164, 90.0, 2.834, 0.015, 12.0, 2.43, 4.465, 0.0),
    ("Cu3+1", 1.302, 109.47, 3.495, 0.005, 12.0, 1.756, 4.2, 0.0),
    ("Zn3+2", 1.193, 109.47, 2.763, 0.124, 12.0, 1.308, 5.106, 0.0),
    ("Ga3+3", 1.26, 109.47, 4.383, 0.415, 11.0, 1.821, 3.641, 0.0),
    ("Ge3", 1.197, 109.47, 4.28, 0.379, 12.0, 2.789, 4.051, 0.701),
    ("As3+3", 1.211, 92.1, 4.23, 0.309, 13.0, 2.864, 5.188, 1.5),
    ("Se3+2", 1.19, 90.6, 4.205, 0.291, 14.0, 2.764, 6.428, 0.335),
    ("Br", 1.192, 180.0, 4.189, 0.251, 15.0, 2.519, 7.79, 0.0),
    ("Kr4+4", 1.147, 90.0, 4.141, 0.22, 16.0, 0.452, 8.505, 0.0),
    ("Rb", 2.26, 180.0, 4.114, 0.04, 12.0, 1.592, 2.331, 0.0),
    ("Sr6+2", 2.052, 90.0, 3.641, 0.235, 12.0, 2.449, 3.024, 0.0),
    ("Y_3+3", 1.698, 109.47, 3.345, 0.072, 12.0, 3.257, 3.83, 0.0),
    ("Zr3+4", 1.564, 109.47, 3.124, 0.069, 12.0, 3.667, 3.4, 0.0),
    ("Nb3+5", 1.473, 109.47, 3.165, 0.059, 12.0, 3.618, 3.55, 0.0),
    ("Mo6+6", 1.467, 90.0, 3.052, 0.056, 12.0, 3.4, 3.465, 0.0),
    ("Mo3+6", 1.484, 109.47, 3.052, 0.056, 12.0, 3.4, 3.465, 0.0),
    ("Tc6+5", 1.322, 90.0, 2.998, 0.048, 12.0, 3.4, 3.29, 0.0),
    ("Ru6+2", 1.478, 90.0, 2.963, 0.056, 12.0, 3.4, 3.575, 0.0),
    ("Rh6+3", 1.332, 90.0, 2.929, 0.053, 12.0, 3.5, 3.975, 0.0),
    ("Pd4+2", 1.338, 90.0, 2.899, 0.048, 12.0, 3.21, 4.32, 0.0),
    ("Ag1+1", 1.386, 180.0, 3.148, 0.036, 12.0, 1.956, 4.436, 0.0),
    ("Cd3+2", 1.403, 109.47, 2.848, 0.228, 12.0, 1.65, 5.034, 0.0),
    ("In3+3", 1.459, 109.47, 4.463, 0.599, 11.0, 2.07, 3.506, 0.0),
    ("Sn3", 1.398, 109.47, 4.392, 0.567, 12.0, 2.961, 3.987, 0.199),
    ("Sb3+3", 1.407, 91.6, 4.42, 0.449, 13.0, 2.704, 4.899, 1.1),
    ("Te3+2", 1.386, 90.25, 4.47, 0.398, 14.0, 2.882, 5.816, 0.3),
    ("I_", 1.382, 180.0, 4.5, 0.339, 15.0, 2.65, 6.822, 0.0),
    ("Xe4+4", 1.267, 90.0, 4.404, 0.332, 12.0, 0.556, 7.595, 0.0),
    ("Cs", 2.57, 180.0, 4.517, 0.045, 12.0, 1.573, 2.183, 0.0),
    ("Ba6+2", 2.277, 90.0, 3.703, 0.364, 12.0, 2.727, 2.814, 0.0),
    ("La3+3", 1.943, 109.47, 3.522, 0.017, 12.0, 3.3, 2.8355, 0.0),
    ("Ce6+3", 1.841, 90.0, 3.556, 0.013, 12.0, 3.3, 2.774, 0.0),
    ("Pr6+3", 1.823, 90.0, 3.606, 0.01, 12.0, 3.3, 2.858, 0.0),
    ("Nd6+3", 1.816, 90.0, 3.575, 0.01, 12.0, 3.3, 2.8685, 0.0),
    ("Pm6+3", 1.801, 90.0, 3.547, 0.009, 12.0, 3.3, 2.881, 0.0),
    ("Sm6+3", 1.78, 90.0, 3.52, 0.008, 12.0, 3.3, 2.9115, 0.0),
    ("Eu6+3", 1.771, 90.0, 3.493, 0.008, 12.0, 3.3, 2.8785, 0.0),
    ("Gd6+3", 1.735, 90.0, 3.368, 0.009, 12.0, 3.3, 3.1665, 0.0),
    ("Tb6+3", 1.732, 90.0, 3.451, 0.007, 12.0, 3.3, 3.018, 0.0),
    ("Dy6+3", 1.71, 90.0, 3.428, 0.007, 12.0, 3.3, 3.0555, 0.0),
    ("Ho6+3", 1.696, 90.0, 3.409, 0.007, 12.0, 3.416, 3.127, 0.0),
    ("Er6+3", 1.673, 90.0, 3.391, 0.007, 12.0, 3.3, 3.1865, 0.0),
    ("Tm6+3", 1.66, 90.0, 3.374, 0.006, 12.0, 3.3, 3.2514, 0.0),
    ("Yb6+3", 1.637, 90.0, 3.355, 0.228, 12.0, 2.618, 3.2889, 0.0),
    ("Lu6+3", 1.671, 90.0, 3.64, 0.041, 12.0, 3.271, 2.9629, 0.0),
    ("Hf3+4", 1.611, 109.47, 3.141, 0.072, 12.0, 3.921, 3.7, 0.0),
    ("Ta3+5", 1.511, 109.47, 3.17, 0.081, 12.0, 4.075, 5.1, 0.0),
    ("W_6+6", 1.392, 90.0, 3.069, 0.067, 12.0, 3.7, 4.63, 0.0),
    ("W_3+4", 1.526, 109.47, 3.069, 0.067, 12.0, 3.7, 4.63, 0.0),
    ("W_3+6", 1.38, 109.47, 3.069, 0.067, 12.0, 3.7, 4.63, 0.0),
    ("Re6+5", 1.372, 90.0, 2.954, 0.066, 12.0, 3.7, 3.96, 0.0),
    ("Re3+7", 1.314, 109.47, 2.954, 0.066, 12.0, 3.7, 3.96, 0.0),
    ("Os6+6", 1.372, 90.0, 3.12, 0.037, 12.0, 3.7, 5.14, 0.0),
    ("Ir6+3", 1.371, 90.0, 2.84, 0.073, 12.0, 3.731, 5.0, 0.0),
    ("Pt4+2", 1.364, 90.0, 2.754, 0.08, 12.0, 3.382, 4.79, 0.0),
    ("Au4+3", 1.262, 90.0, 3.293, 0.039, 12.0, 2.625, 4.894, 0.0),
    ("Hg1+2", 1.34, 180.0, 2.705, 0.385, 12.0, 1.75, 6.27, 0.0),
    ("Tl3+3", 1.518, 120.0, 4.347, 0.68, 11.0, 2.068, 3.2, 0.0),
    ("Pb3", 1.459, 109.47, 4.297, 0.663, 12.0, 2.846, 3.9, 0.1),
    ("Bi3+3", 1.512, 90.0, 4.37, 0.518, 13.0, 2.47, 4.69, 1.0),
    ("Po3+2", 1.5, 90.0, 4.709, 0.325, 14.0, 2.33, 4.21, 0.3),
    ("At", 1.545, 180.0, 4.75, 0.284, 15.0, 2.24, 4.75, 0.0),
    ("Rn4+4", 1.42, 90.0, 4.765, 0.248, 16.0, 0.583, 5.37, 0.0),
    ("Fr", 2.88, 180.0, 4.9, 0.05, 12.0, 1.847, 2.0, 0.0),
    ("Ra6+2", 2.512, 90.0, 3.677, 0.404, 12.0, 2.92, 2.843, 0.0),
    ("Ac6+3", 1.983, 90.0, 3.478, 0.033, 12.0, 3.9, 2.835, 0.0),
    ("Th6+4", 1.721, 90.0, 3.396, 0.026, 12.0, 4.202, 3.175, 0.0),
    ("Pa6+4", 1.711, 90.0, 3.424, 0.022, 12.0, 3.9, 2.985, 0.0),
    ("U_6+4", 1.684, 90.0, 3.395, 0.022, 12.0, 3.9, 3.341, 0.0),
    ("Np6+4", 1.666, 90.0, 3.424, 0.019, 12.0, 3.9, 3.549, 0.0),
    ("Pu6+4", 1.657, 90.0, 3.424, 0.016, 12.0, 3.9, 3.243, 0.0),
    ("Am6+4", 1.66, 90.0, 3.381, 0.014, 12.0, 3.9, 2.9895, 0.0),
    ("Cm6+3", 1.801, 90.0, 3.326, 0.013, 12.0, 3.9, 2.8315, 0.0),
    ("Bk6+3", 1.761, 90.0, 3.339, 0.013, 12.0, 3.9, 3.1935, 0.0),
    ("Cf6+3", 1.75, 90.0, 3.313, 0.013, 12.0, 3.9, 3.197, 0.0),
    ("Es6+3", 1.724, 90.0, 3.299, 0.012, 12.0, 3.9, 3.333, 0.0),
    ("Fm6+3", 1.712, 90.0, 3.286, 0.012, 12.0, 3.9, 3.4, 0.0),
    ("Md6+3", 1.689, 90.0, 3.274, 0.011, 12.0, 3.9, 3.47, 0.0),
    ("No6+3", 1.679, 90.0, 3.248, 0.011, 12.0, 3.9, 3.475, 0.0),
    ("Lw6+3", 1.698, 90.0, 3.236, 0.011, 12.0, 3.9, 3.5, 0.0)
];