morfeus.data module

Module related to data.

Data taken from the Mendeleev package unless otherwise specified.

morfeus.data.atomic_masses: dict[int, float] = {1: 1.00782503223, 2: 4.00260325413, 3: 7.0160034366, 4: 9.012183065, 5: 11.00930536, 6: 12.0, 7: 14.00307400443, 8: 15.99491461957, 9: 18.99840316273, 10: 19.9924401762, 11: 22.989769282, 12: 23.985041697, 13: 26.98153853, 14: 27.97692653465, 15: 30.97376199842, 16: 31.9720711744, 17: 34.968852682, 18: 39.9623831237, 19: 38.9637064864, 20: 39.962590863, 21: 44.95590828, 22: 47.94794198, 23: 50.94395704, 24: 51.94050623, 25: 54.93804391, 26: 55.93493633, 27: 58.93319429, 28: 57.93534241, 29: 62.92959772, 30: 63.92914201, 31: 68.9255735, 32: 73.921177761, 33: 74.92159457, 34: 79.9165218, 35: 78.9183376, 36: 83.9114977282, 37: 84.9117897379, 38: 87.9056125, 39: 88.9058403, 40: 89.9046977, 41: 92.906373, 42: 97.90540482, 43: 96.9063667, 44: 101.9043441, 45: 102.905498, 46: 105.9034804, 47: 106.9050916, 48: 113.90336509, 49: 114.903878776, 50: 119.90220163, 51: 120.903812, 52: 129.906222748, 53: 126.9044719, 54: 131.9041550856, 55: 132.905451961, 56: 137.905247, 57: 138.9063563, 58: 139.9054431, 59: 140.9076576, 60: 141.907729, 61: 144.9127559, 62: 151.9197397, 63: 152.921238, 64: 157.9241123, 65: 158.9253547, 66: 163.9291819, 67: 164.9303288, 68: 165.9302995, 69: 168.9342179, 70: 173.9388664, 71: 174.9407752, 72: 179.946557, 73: 180.9479958, 74: 183.95093092, 75: 186.9557501, 76: 191.961477, 77: 192.9629216, 78: 194.9647917, 79: 196.96656879, 80: 201.9706434, 81: 204.9744278, 82: 207.9766525, 83: 208.9803991, 84: 208.9824308, 85: 209.9871479, 86: 222.0175782, 87: 223.019736, 88: 226.0254103, 89: 227.0277523, 90: 232.0380558, 91: 231.0358842, 92: 238.0507884, 93: 237.0481736, 94: 244.0642053, 95: 243.0613813, 96: 247.0703541, 97: 247.0703073, 98: 251.0795886, 99: 252.08298, 100: 257.0951061, 101: 258.0984315, 102: 259.10103, 103: 262.10961, 104: 267.12179, 105: 270.13136, 106: 269.12863, 107: 270.13336, 108: 270.13429, 109: 278.15631, 110: 281.16451, 111: 281.16636, 112: 285.17712, 113: 286.18221, 114: 289.19042, 115: 289.19363, 116: 293.20449, 117: 293.20824, 118: 294.21392}

Atomic numbers as keys and masses as values.

morfeus.data.atomic_numbers: dict[str, int] = {'Ac': 89, 'Ag': 47, 'Al': 13, 'Am': 95, 'Ar': 18, 'As': 33, 'At': 85, 'Au': 79, 'B': 5, 'Ba': 56, 'Be': 4, 'Bh': 107, 'Bi': 83, 'Bk': 97, 'Br': 35, 'C': 6, 'Ca': 20, 'Cd': 48, 'Ce': 58, 'Cf': 98, 'Cl': 17, 'Cm': 96, 'Cn': 112, 'Co': 27, 'Cr': 24, 'Cs': 55, 'Cu': 29, 'Db': 105, 'Ds': 110, 'Dy': 66, 'Er': 68, 'Es': 99, 'Eu': 63, 'F': 9, 'Fe': 26, 'Fl': 114, 'Fm': 100, 'Fr': 87, 'Ga': 31, 'Gd': 64, 'Ge': 32, 'H': 1, 'He': 2, 'Hf': 72, 'Hg': 80, 'Ho': 67, 'Hs': 108, 'I': 53, 'In': 49, 'Ir': 77, 'K': 19, 'Kr': 36, 'La': 57, 'Li': 3, 'Lr': 103, 'Lu': 71, 'Lv': 116, 'Mc': 115, 'Md': 101, 'Mg': 12, 'Mn': 25, 'Mo': 42, 'Mt': 109, 'N': 7, 'Na': 11, 'Nb': 41, 'Nd': 60, 'Ne': 10, 'Nh': 113, 'Ni': 28, 'No': 102, 'Np': 93, 'O': 8, 'Og': 118, 'Os': 76, 'P': 15, 'Pa': 91, 'Pb': 82, 'Pd': 46, 'Pm': 61, 'Po': 84, 'Pr': 59, 'Pt': 78, 'Pu': 94, 'Ra': 88, 'Rb': 37, 'Re': 75, 'Rf': 104, 'Rg': 111, 'Rh': 45, 'Rn': 86, 'Ru': 44, 'S': 16, 'Sb': 51, 'Sc': 21, 'Se': 34, 'Sg': 106, 'Si': 14, 'Sm': 62, 'Sn': 50, 'Sr': 38, 'Ta': 73, 'Tb': 65, 'Tc': 43, 'Te': 52, 'Th': 90, 'Ti': 22, 'Tl': 81, 'Tm': 69, 'Ts': 117, 'U': 92, 'V': 23, 'W': 74, 'Xe': 54, 'Y': 39, 'Yb': 70, 'Zn': 30, 'Zr': 40}

Atomic symbols as keys and numbers as values.

morfeus.data.atomic_symbols: dict[int, str] = {1: 'H', 2: 'He', 3: 'Li', 4: 'Be', 5: 'B', 6: 'C', 7: 'N', 8: 'O', 9: 'F', 10: 'Ne', 11: 'Na', 12: 'Mg', 13: 'Al', 14: 'Si', 15: 'P', 16: 'S', 17: 'Cl', 18: 'Ar', 19: 'K', 20: 'Ca', 21: 'Sc', 22: 'Ti', 23: 'V', 24: 'Cr', 25: 'Mn', 26: 'Fe', 27: 'Co', 28: 'Ni', 29: 'Cu', 30: 'Zn', 31: 'Ga', 32: 'Ge', 33: 'As', 34: 'Se', 35: 'Br', 36: 'Kr', 37: 'Rb', 38: 'Sr', 39: 'Y', 40: 'Zr', 41: 'Nb', 42: 'Mo', 43: 'Tc', 44: 'Ru', 45: 'Rh', 46: 'Pd', 47: 'Ag', 48: 'Cd', 49: 'In', 50: 'Sn', 51: 'Sb', 52: 'Te', 53: 'I', 54: 'Xe', 55: 'Cs', 56: 'Ba', 57: 'La', 58: 'Ce', 59: 'Pr', 60: 'Nd', 61: 'Pm', 62: 'Sm', 63: 'Eu', 64: 'Gd', 65: 'Tb', 66: 'Dy', 67: 'Ho', 68: 'Er', 69: 'Tm', 70: 'Yb', 71: 'Lu', 72: 'Hf', 73: 'Ta', 74: 'W', 75: 'Re', 76: 'Os', 77: 'Ir', 78: 'Pt', 79: 'Au', 80: 'Hg', 81: 'Tl', 82: 'Pb', 83: 'Bi', 84: 'Po', 85: 'At', 86: 'Rn', 87: 'Fr', 88: 'Ra', 89: 'Ac', 90: 'Th', 91: 'Pa', 92: 'U', 93: 'Np', 94: 'Pu', 95: 'Am', 96: 'Cm', 97: 'Bk', 98: 'Cf', 99: 'Es', 100: 'Fm', 101: 'Md', 102: 'No', 103: 'Lr', 104: 'Rf', 105: 'Db', 106: 'Sg', 107: 'Bh', 108: 'Hs', 109: 'Mt', 110: 'Ds', 111: 'Rg', 112: 'Cn', 113: 'Nh', 114: 'Fl', 115: 'Mc', 116: 'Lv', 117: 'Ts', 118: 'Og'}

Atomic numbers as keys and symbols as values.

morfeus.data.cov_radii_pyykko: dict[int, float] = {1: 0.32, 2: 0.46, 3: 1.33, 4: 1.02, 5: 0.85, 6: 0.75, 7: 0.71, 8: 0.63, 9: 0.64, 10: 0.67, 11: 1.55, 12: 1.39, 13: 1.26, 14: 1.16, 15: 1.11, 16: 1.03, 17: 0.99, 18: 0.96, 19: 1.96, 20: 1.71, 21: 1.48, 22: 1.36, 23: 1.34, 24: 1.22, 25: 1.19, 26: 1.16, 27: 1.11, 28: 1.1, 29: 1.12, 30: 1.18, 31: 1.24, 32: 1.21, 33: 1.21, 34: 1.16, 35: 1.14, 36: 1.17, 37: 2.1, 38: 1.85, 39: 1.63, 40: 1.54, 41: 1.47, 42: 1.38, 43: 1.28, 44: 1.25, 45: 1.25, 46: 1.2, 47: 1.28, 48: 1.36, 49: 1.42, 50: 1.4, 51: 1.4, 52: 1.36, 53: 1.33, 54: 1.31, 55: 2.32, 56: 1.96, 57: 1.8, 58: 1.63, 59: 1.76, 60: 1.74, 61: 1.73, 62: 1.72, 63: 1.68, 64: 1.69, 65: 1.68, 66: 1.67, 67: 1.66, 68: 1.65, 69: 1.64, 70: 1.7, 71: 1.62, 72: 1.52, 73: 1.46, 74: 1.37, 75: 1.31, 76: 1.29, 77: 1.22, 78: 1.23, 79: 1.24, 80: 1.33, 81: 1.44, 82: 1.44, 83: 1.51, 84: 1.45, 85: 1.47, 86: 1.42, 87: 2.23, 88: 2.01, 89: 1.86, 90: 1.75, 91: 1.69, 92: 1.7, 93: 1.71, 94: 1.72, 95: 1.66, 96: 1.66, 97: 1.68, 98: 1.68, 99: 1.65, 100: 1.67, 101: 1.73, 102: 1.76, 103: 1.61, 104: 1.57, 105: 1.49, 106: 1.43, 107: 1.41, 108: 1.34, 109: 1.29, 110: 1.28, 111: 1.21, 112: 1.22, 113: 1.36, 114: 1.43, 115: 1.62, 116: 1.75, 117: 1.65, 118: 1.57}

Atomic numbers as keys and Pyykkö radii as values.

morfeus.data.jmol_colors: dict[int, str | None] = {0: '#ffffff', 1: '#ffffff', 2: '#ffc0cb', 3: '#b22222', 4: '#ff1493', 5: '#00ff00', 6: '#c8c8c8', 7: '#8f8fff', 8: '#f00000', 9: '#daa520', 10: '#ff1493', 11: '#0000ff', 12: '#228b22', 13: '#808090', 14: '#daa520', 15: '#ffa500', 16: '#ffc832', 17: '#00ff00', 18: '#ff1493', 19: '#ff1493', 20: '#808090', 21: '#ff1493', 22: '#808090', 23: '#ff1493', 24: '#808090', 25: '#808090', 26: '#ffa500', 27: '#ff1493', 28: '#a52a2a', 29: '#a52a2a', 30: '#a52a2a', 31: '#ff1493', 32: '#ff1493', 33: '#ff1493', 34: '#ff1493', 35: '#a52a2a', 36: '#ff1493', 37: '#ff1493', 38: '#ff1493', 39: '#ff1493', 40: '#ff1493', 41: '#ff1493', 42: '#ff1493', 43: '#ff1493', 44: '#ff1493', 45: '#ff1493', 46: '#ff1493', 47: '#808090', 48: '#ff1493', 49: '#ff1493', 50: '#ff1493', 51: '#ff1493', 52: '#ff1493', 53: '#a020f0', 54: '#ff1493', 55: '#ff1493', 56: '#ffa500', 57: '#ff1493', 58: '#ff1493', 59: '#ff1493', 60: '#ff1493', 61: '#ff1493', 62: '#ff1493', 63: '#ff1493', 64: '#ff1493', 65: '#ff1493', 66: '#ff1493', 67: '#ff1493', 68: '#ff1493', 69: '#ff1493', 70: '#ff1493', 71: '#ff1493', 72: '#ff1493', 73: '#ff1493', 74: '#ff1493', 75: '#ff1493', 76: '#ff1493', 77: '#ff1493', 78: '#ff1493', 79: '#daa520', 80: '#ff1493', 81: '#ff1493', 82: '#ff1493', 83: '#ff1493', 84: '#ff1493', 85: '#ff1493', 86: '#ffffff', 87: '#ffffff', 88: '#ffffff', 89: '#ffffff', 90: '#ff1493', 91: '#ffffff', 92: '#ff1493', 93: '#ffffff', 94: '#ffffff', 95: '#ffffff', 96: '#ffffff', 97: '#ffffff', 98: '#ffffff', 99: '#ffffff', 100: '#ffffff', 101: '#ffffff', 102: '#ffffff', 103: '#ffffff', 104: None, 105: None, 106: None, 107: None, 108: None, 109: None, 110: None, 111: None, 112: None, 113: None, 114: None, 115: None, 116: None, 117: None, 118: None}

Atomic numbers as keys and jmol hexadecimal colors as values.

morfeus.data.radii_alvarez: dict[int, float] = {1: 1.2, 2: 1.43, 3: 2.12, 4: 1.98, 5: 1.91, 6: 1.77, 7: 1.66, 8: 1.5, 9: 1.46, 10: 1.58, 11: 2.5, 12: 2.51, 13: 2.25, 14: 2.19, 15: 1.9, 16: 1.89, 17: 1.82, 18: 1.94, 19: 2.73, 20: 2.62, 21: 2.58, 22: 2.46, 23: 2.42, 24: 2.45, 25: 2.45, 26: 2.44, 27: 2.4, 28: 2.4, 29: 2.38, 30: 2.39, 31: 2.32, 32: 2.29, 33: 1.88, 34: 1.82, 35: 1.86, 36: 2.07, 37: 3.21, 38: 2.84, 39: 2.75, 40: 2.52, 41: 2.56, 42: 2.45, 43: 2.44, 44: 2.46, 45: 2.44, 46: 2.15, 47: 2.53, 48: 2.49, 49: 2.43, 50: 2.42, 51: 2.47, 52: 1.99, 53: 2.04, 54: 2.28, 55: 3.48, 56: 3.03, 57: 2.98, 58: 2.88, 59: 2.92, 60: 2.95, 62: 2.9, 63: 2.87, 64: 2.83, 65: 2.79, 66: 2.87, 67: 2.81, 68: 2.83, 69: 2.79, 70: 2.8, 71: 2.74, 72: 2.63, 73: 2.53, 74: 2.57, 75: 2.49, 76: 2.48, 77: 2.41, 78: 2.29, 79: 2.32, 80: 2.45, 81: 2.47, 82: 2.6, 83: 2.54, 86: 2.4, 89: 2.8, 90: 2.93, 91: 2.88, 92: 2.71, 93: 2.82, 94: 2.81, 95: 2.83, 96: 3.05, 97: 3.4, 98: 3.05, 99: 2.7}

Atomic numbers as keys and Alvarez vdW radii as values.

morfeus.data.radii_bondi: dict[int, float] = {1: 1.2, 2: 1.4, 3: 1.81, 6: 1.7, 7: 1.55, 8: 1.52, 9: 1.47, 10: 1.54, 11: 2.27, 12: 1.73, 14: 2.1, 15: 1.8, 16: 1.8, 17: 1.75, 18: 1.88, 19: 2.75, 31: 1.87, 33: 1.85, 34: 1.9, 35: 1.83, 36: 2.02, 49: 1.93, 50: 2.17, 52: 2.06, 53: 1.98, 54: 2.16, 81: 1.96, 82: 2.02}

Atomic numbers as keys and Bondi vdW radii as values.

morfeus.data.radii_crc: dict[int, float] = {1: 1.1, 2: 1.4, 3: 1.82, 4: 1.53, 5: 1.92, 6: 1.7, 7: 1.55, 8: 1.52, 9: 1.47, 10: 1.54, 11: 2.27, 12: 1.73, 13: 1.84, 14: 2.1, 15: 1.8, 16: 1.8, 17: 1.75, 18: 1.88, 19: 2.75, 20: 2.31, 21: 2.15, 22: 2.11, 23: 2.07, 24: 2.06, 25: 2.05, 26: 2.04, 27: 2.0, 28: 1.97, 29: 1.96, 30: 2.01, 31: 1.87, 32: 2.11, 33: 1.85, 34: 1.9, 35: 1.85, 36: 2.02, 37: 3.03, 38: 2.49, 39: 2.32, 40: 2.23, 41: 2.18, 42: 2.17, 43: 2.16, 44: 2.13, 45: 2.1, 46: 2.1, 47: 2.11, 48: 2.18, 49: 1.93, 50: 2.17, 51: 2.06, 52: 2.06, 53: 1.98, 54: 2.16, 55: 3.43, 56: 2.68, 57: 2.43, 58: 2.42, 59: 2.4, 60: 2.39, 61: 2.38, 62: 2.36, 63: 2.35, 64: 2.34, 65: 2.33, 66: 2.31, 67: 2.3, 68: 2.29, 69: 2.27, 70: 2.26, 71: 2.24, 72: 2.23, 73: 2.22, 74: 2.18, 75: 2.16, 76: 2.16, 77: 2.13, 78: 2.13, 79: 2.14, 80: 2.23, 81: 1.96, 82: 2.02, 83: 2.07, 84: 1.97, 85: 2.02, 86: 2.2, 87: 3.48, 88: 2.83, 89: 2.47, 90: 2.45, 91: 2.43, 92: 2.41, 93: 2.39, 94: 2.43, 95: 2.44, 96: 2.45, 97: 2.44, 98: 2.45, 99: 2.45, 100: 2.45, 101: 2.46, 102: 2.46, 103: 2.46}

Atomic numbers as keys and CRC vdW radii as values.

morfeus.data.radii_rahm: dict[int, float] = {1: 1.54, 2: 1.34, 3: 2.2, 4: 2.19, 5: 2.05, 6: 1.9, 7: 1.79, 8: 1.71, 9: 1.63, 10: 1.56, 11: 2.25, 12: 2.4, 13: 2.39, 14: 2.32, 15: 2.23, 16: 2.14, 17: 2.06, 18: 1.97, 19: 2.34, 20: 2.7, 21: 2.63, 22: 2.57, 23: 2.52, 24: 2.33, 25: 2.42, 26: 2.37, 27: 2.33, 28: 2.29, 29: 2.17, 30: 2.22, 31: 2.33, 32: 2.34, 33: 2.31, 34: 2.24, 35: 2.19, 36: 2.12, 37: 2.4, 38: 2.79, 39: 2.74, 40: 2.69, 41: 2.51, 42: 2.44, 43: 2.52, 44: 2.37, 45: 2.33, 46: 2.15, 47: 2.25, 48: 2.38, 49: 2.46, 50: 2.48, 51: 2.46, 52: 2.42, 53: 2.38, 54: 2.32, 55: 2.49, 56: 2.93, 57: 2.84, 58: 2.82, 59: 2.86, 60: 2.84, 61: 2.83, 62: 2.8, 63: 2.8, 64: 2.77, 65: 2.76, 66: 2.75, 67: 2.73, 68: 2.72, 69: 2.71, 70: 2.77, 71: 2.7, 72: 2.64, 73: 2.58, 74: 2.53, 75: 2.49, 76: 2.44, 77: 2.4, 78: 2.3, 79: 2.26, 80: 2.29, 81: 2.42, 82: 2.49, 83: 2.5, 84: 2.5, 85: 2.47, 86: 2.43, 87: 2.58, 88: 2.92, 89: 2.93, 90: 2.88, 91: 2.85, 92: 2.83, 93: 2.81, 94: 2.78, 95: 2.76, 96: 2.76}

Atomic numbers as keys and Rahm radii as values.

morfeus.data.radii_truhlar: dict[int, float] = {1: 1.1, 2: 1.4, 3: 1.81, 4: 1.53, 5: 1.92, 6: 1.7, 7: 1.55, 8: 1.52, 9: 1.47, 10: 1.54, 11: 2.27, 12: 1.73, 13: 1.84, 14: 2.1, 15: 1.8, 16: 1.8, 17: 1.75, 18: 1.88, 19: 2.75, 20: 2.31, 31: 1.87, 32: 2.11, 33: 1.85, 34: 1.9, 35: 1.83, 36: 2.02, 37: 3.03, 38: 2.49, 49: 1.93, 50: 2.17, 51: 2.06, 52: 2.06, 53: 1.98, 54: 2.16, 55: 3.43, 56: 2.68, 81: 1.96, 82: 2.02, 83: 2.07, 84: 1.97, 85: 2.02, 86: 2.2, 87: 3.48, 88: 2.83}

Atomic numbers as keys and Truhlar vdW radii as values.