├── Bond_valences2016.csv ├── MTD_functions.py ├── README.md └── Structural_descriptor.py /Bond_valences2016.csv: -------------------------------------------------------------------------------- 1 | Atom1,Atom1_valence,Atom2,Atom2_valence,Ro,B,ref_id 2 | Ac,3,O,-2,2.24,0.37,b 3 | Ac,3,F,-1,2.13,0.37,b 4 | Ac,3,Cl,-1,2.63,0.37,b 5 | Ac,3,Br,-1,2.75,0.4,p 6 | Ag,1,O,-2,1.875,0.359,bs 7 | Ag,1,S,-2,2.119,0.37,a 8 | Ag,1,F,-1,1.8,0.37,b 9 | Ag,1,Cl,-1,2.09,0.37,b 10 | Ag,2,F,-1,1.79,0.37,e 11 | Ag,3,F,-1,1.83,0.37,e 12 | Ag,9,Br,-1,2.22,0.37,b 13 | Ag,9,I,-1,2.38,0.37,b 14 | Ag,9,Se,-2,2.26,0.37,b 15 | Ag,9,Te,-2,2.51,0.37,b 16 | Ag,9,N,-3,1.85,0.37,b 17 | Ag,9,P,-3,2.22,0.37,b 18 | Ag,9,As,-3,2.3,0.37,b 19 | Ag,9,H,-1,1.5,0.37,b 20 | Al,3,O,-2,1.634,0.39,bs 21 | Al,3,S,-2,2.13,0.37,b 22 | Al,3,Se,-2,2.27,0.37,b 23 | Al,3,Te,-2,2.48,0.37,b 24 | Al,3,F,-1,1.545,0.37,a 25 | Al,3,Cl,-1,2.032,0.37,a 26 | Al,3,Br,-1,2.2,0.37,b 27 | Al,3,I,-1,2.41,0.37,b 28 | Al,3,N,-3,1.79,0.37,b 29 | Al,3,P,-3,2.24,0.37,b 30 | Al,3,As,-3,2.3,0.37,b 31 | Al,3,H,-1,1.45,0.37,b 32 | Am,3,O,-2,2.068,0.392,bs 33 | Am,3,F,-1,2,0.37,b 34 | Am,3,Cl,-1,2.48,0.37,b 35 | Am,3,Br,-1,2.59,0.4,p 36 | Am,4,O,-2,2.08,0.37,p 37 | Am,4,F,-1,1.96,0.4,p 38 | Am,5,O,-2,2.07,0.35,p 39 | Am,5,F,-1,1.95,0.4,p 40 | Am,6,O,-2,2.05,0.35,p 41 | Am,6,F,-1,1.95,0.4,p 42 | As,2,S,-2,2.24,0.37,e 43 | As,2,Se,-2,2.38,0.37,e 44 | As,3,O,-2,1.775,0.423,bs 45 | As,3,S,-2,2.272,0.37,a 46 | As,3,Se,-2,2.4,0.37,e 47 | As,3,Te,-2,2.65,0.37,e 48 | As,3,F,-1,1.7,0.37,b 49 | As,3,Cl,-1,2.16,0.37,b 50 | As,3,Br,-1,2.35,0.37,e 51 | As,3,I,-1,2.58,0.37,e 52 | As,3,C,-4,1.93,0.37,b 53 | As,5,O,-2,1.765,0.352,bs 54 | As,5,S,-2,2.28,0.37,e 55 | As,5,F,-1,1.62,0.37,a 56 | As,5,Cl,-2,2.14,0.37,b 57 | Au,1,Cl,-1,2.02,0.37,e 58 | Au,1,I,-1,2.35,0.37,e 59 | Au,3,O,-2,1.89,0.375,bs 60 | Au,3,S,-2,2.39,0.35,e 61 | Au,3,F,-1,1.81,0.37,b 62 | Au,3,Cl,-1,2.17,0.37,b 63 | Au,3,Br,-1,2.32,0.37,e 64 | Au,3,I,-1,2.54,0.37,e 65 | Au,3,N,-3,1.94,0.35,e 66 | Au,5,F,-1,1.8,0.37,e 67 | Au,9,S,-2,2.03,0.37,b 68 | Au,9,Se,-2,2.18,0.37,b 69 | Au,9,Te,-2,2.41,0.37,b 70 | Au,9,Br,-1,2.12,0.37,b 71 | Au,9,I,-1,2.34,0.37,b 72 | Au,9,N,-3,1.72,0.37,b 73 | Au,9,P,-3,2.14,0.37,b 74 | Au,9,As,-3,2.22,0.37,b 75 | Au,9,H,-1,1.37,0.37,b 76 | B,3,O,-2,1.364,0.37,br 77 | B,3,S,-2,1.815,0.37,au 78 | B,3,Se,-2,1.95,0.37,b 79 | B,3,Te,-2,2.2,0.37,b 80 | B,3,F,-1,1.289,0.37,au 81 | B,3,Cl,-1,1.74,0.37,b 82 | B,3,Br,-1,1.88,0.37,b 83 | B,3,I,-1,2.1,0.37,b 84 | B,3,N,-3,1.482,0.37,au 85 | B,3,P,-3,1.92,0.37,au 86 | B,3,As,-3,1.97,0.37,b 87 | B,3,H,-1,1.14,0.37,b 88 | B,3,C,-4,1.569,0.28,br 89 | B,3,B,3,1.402,0.37,e 90 | Ba,2,O,-2,2.223,0.406,bs 91 | Ba,2,S,-2,2.769,0.37,a 92 | Ba,2,Se,-2,2.88,0.37,b 93 | Ba,2,Te,-2,3.08,0.37,b 94 | Ba,2,F,-1,2.188,0.37,a 95 | Ba,2,Cl,-1,2.69,0.37,b 96 | Ba,2,Br,-1,2.88,0.37,b 97 | Ba,2,I,-1,3.13,0.37,b 98 | Ba,2,N,-3,2.47,0.37,b 99 | Ba,2,P,-3,2.88,0.37,b 100 | Ba,2,As,-3,2.96,0.37,b 101 | Ba,2,H,-1,2.22,0.37,b 102 | Be,2,O,-2,1.429,0.297,bs 103 | Be,2,S,-2,1.83,0.37,b 104 | Be,2,Se,-2,1.97,0.37,b 105 | Be,2,Te,-2,2.21,0.37,b 106 | Be,2,F,-1,1.281,0.37,a 107 | Be,2,Cl,-1,1.76,0.37,b 108 | Be,2,Br,-1,1.9,0.37,b 109 | Be,2,I,-1,2.1,0.37,b 110 | Be,2,N,-3,1.5,0.37,b 111 | Be,2,P,-3,1.95,0.37,b 112 | Be,2,As,-3,2,0.37,b 113 | Be,2,H,-1,1.11,0.37,b 114 | Bi,3,O,-2,2.068,0.389,bs 115 | Bi,3,S,-2,2.57,0.37,a 116 | Bi,3,Se,-2,2.7,0.35,e 117 | Bi,3,F,-1,1.99,0.37,b 118 | Bi,3,Cl,-1,2.48,0.37,b 119 | Bi,3,Br,-1,2.597,0.37,ak 120 | Bi,3,I,-1,2.82,0.37,e 121 | Bi,3,N,-3,2.02,0.35,e 122 | Bi,5,O,-2,2.05,0.318,bs 123 | Bi,5,F,-1,1.97,0.37,b 124 | Bi,5,Cl,-1,2.44,0.37,b 125 | Bi,9,Br,-1,2.62,0.37,b 126 | Bi,9,I,-1,2.84,0.37,b 127 | Bi,9,S,-2,2.55,0.37,b 128 | Bi,9,Se,-2,2.72,0.37,b 129 | Bi,9,Te,-2,2.87,0.37,b 130 | Bi,9,N,-3,2.24,0.37,b 131 | Bi,9,P,-3,2.63,0.37,b 132 | Bi,9,As,-3,2.72,0.37,b 133 | Bi,9,H,-1,1.97,0.37,b 134 | Bk,3,O,-2,2.08,0.37,b 135 | Bk,3,F,-1,1.96,0.37,b 136 | Bk,3,Cl,-1,2.46,0.37,b 137 | Bk,3,Br,-1,2.56,0.4,p 138 | Bk,4,O,-2,2.07,0.35,p 139 | Bk,4,F,-1,1.93,0.4,p 140 | Br,3,O,-2,1.9,0.37,e 141 | Br,3,F,-1,1.75,0.37,e 142 | Br,5,O,-2,1.89,0.571,bs 143 | Br,5,F,-1,1.76,0.37,e 144 | Br,7,O,-2,1.85,0.428,bs 145 | Br,7,F,-1,1.72,0.37,b 146 | Br,7,Cl,-1,2.19,0.37,b 147 | C,2,O,-2,1.366,0.37,e 148 | C,2,Cl,-1,1.41,0.37,e 149 | C,4,O,-2,1.398,0.399,bs 150 | C,4,C,4,1.54,0.37,e 151 | C,4,S,-2,1.8,0.37,e 152 | C,4,F,-1,1.32,0.37,b 153 | C,4,Cl,-1,1.76,0.37,b 154 | C,4,Br,-1,1.91,0.37,e 155 | C,4,N,-3,1.442,0.37,a 156 | C,9,Se,-2,1.97,0.37,b 157 | C,9,I,-1,2.12,0.37,b 158 | C,9,Br,-1,1.9,0.37,b 159 | C,9,S,-2,1.82,0.37,b 160 | C,9,Te,-2,2.21,0.37,b 161 | C,9,N,-3,1.47,0.37,b 162 | C,9,P,-3,1.89,0.37,b 163 | C,9,As,-3,1.99,0.37,b 164 | C,9,H,-1,1.1,0.37,b 165 | Ca,2,O,-2,1.907,0.409,bs 166 | Ca,2,S,-2,2.45,0.37,b 167 | Ca,2,Se,-2,2.56,0.37,b 168 | Ca,2,Te,-2,2.76,0.37,b 169 | Ca,2,F,-1,1.842,0.37,a 170 | Ca,2,Cl,-1,2.37,0.37,b 171 | Ca,2,Br,-1,2.507,0.37,e 172 | Ca,2,Br,-1,2.49,0.37,b 173 | Ca,2,I,-1,2.72,0.37,b 174 | Ca,2,N,-3,2.14,0.37,b 175 | Ca,2,P,-3,2.55,0.37,b 176 | Ca,2,As,-3,2.62,0.37,b 177 | Ca,2,H,-1,1.83,0.37,b 178 | Cd,2,O,-2,1.827,0.43,bs 179 | Cd,2,S,-2,2.279,0.37,ao 180 | Cd,2,Se,-2,2.4,0.37,b 181 | Cd,2,Te,-2,2.59,0.37,b 182 | Cd,2,F,-1,1.811,0.37,b 183 | Cd,2,Cl,-1,2.22,0.37,ao 184 | Cd,2,Br,-1,2.334,0.37,ao 185 | Cd,2,I,-1,2.525,0.37,ao 186 | Cd,2,N,-3,1.951,0.37,ao 187 | Cd,2,P,-3,2.34,0.37,b 188 | Cd,2,As,-3,2.43,0.37,b 189 | Cd,2,H,-1,1.66,0.37,b 190 | Ce,3,O,-2,2.114,0.389,bs 191 | Ce,3,S,-2,2.602,0.37,al 192 | Ce,3,F,-1,2.251,0.37,bl 193 | Ce,3,Cl,-1,2.52,0.37,b 194 | Ce,3,Cl,-1,2.49,0.4,p 195 | Ce,3,Cl,-1,2.54,0.37,al 196 | Ce,3,Br,-1,2.65,0.35,e 197 | Ce,3,Br,-1,2.65,0.4,p 198 | Ce,3,I,-1,2.87,0.4,p 199 | Ce,4,O,-2,2.028,0.37,b 200 | Ce,4,O,-2,2.046,0.416,bs 201 | Ce,4,O,-2,2.07,0.37,bl 202 | Ce,4,O,-2,2.068,0.37,ab 203 | Ce,4,O,-2,2.074,0.37,al 204 | Ce,4,S,-2,2.65,0.35,e 205 | Ce,4,F,-1,1.995,0.37,b 206 | Ce,4,F,-1,1.97,0.4,p 207 | Ce,4,N,-3,2.179,0.37,al 208 | Ce,4,N,-3,2.202,0.37,bl 209 | Ce,9,Cl,-1,2.41,0.37,b 210 | Ce,9,Br,-1,2.69,0.37,b 211 | Ce,9,I,-1,2.92,0.37,b 212 | Ce,9,S,-2,2.62,0.37,b 213 | Ce,9,Se,-2,2.74,0.37,b 214 | Ce,9,Te,-2,2.92,0.37,b 215 | Ce,9,N,-3,2.254,0.37,ah 216 | Ce,9,N,-3,2.34,0.37,b 217 | Ce,9,P,-3,2.7,0.37,b 218 | Ce,9,As,-3,2.78,0.37,b 219 | Ce,9,H,-1,2.04,0.37,b 220 | Cf,3,O,-2,2.07,0.37,b 221 | Cf,3,F,-1,1.95,0.37,b 222 | Cf,3,F,-1,1.94,0.4,p 223 | Cf,3,Cl,-1,2.45,0.37,b 224 | Cf,3,Cl,-1,2.41,0.4,p 225 | Cf,3,Br,-1,2.55,0.4,p 226 | Cf,4,O,-2,2.06,0.35,p 227 | Cf,4,F,-1,1.92,0.4,p 228 | Cl,3,O,-2,1.722,0.37,bs 229 | Cl,3,O,-2,1.71,0.37,e 230 | Cl,3,F,-1,1.69,0.37,e 231 | Cl,5,O,-2,1.703,0.428,bs 232 | Cl,5,O,-2,1.67,0.37,e 233 | Cl,7,O,-2,1.632,0.37,a 234 | Cl,7,O,-2,1.669,0.428,bs 235 | Cl,7,F,-1,1.55,0.37,b 236 | Cl,7,Cl,-1,2,0.37,b 237 | Cf,3,Cl,-1,2.45,0.37,b 238 | Cm,3,O,-2,2.23,0.37,b 239 | Cm,3,O,-2,2.12,0.35,p 240 | Cm,3,F,-1,2.12,0.37,b 241 | Cm,3,F,-1,1.96,0.4,p 242 | Cm,3,Cl,-1,2.62,0.37,b 243 | Cm,3,Cl,-1,2.44,0.4,p 244 | Cm,4,O,-2,2.08,0.35,p 245 | Cm,4,O,-2,2.034,0.412,bs 246 | Cm,4,F,-1,1.94,0.4,p 247 | Co,1,H,-1,1,0.35,e 248 | Co,2,O,-2,1.692,0.37,a 249 | Co,2,O,-2,1.698,0.376,bs 250 | Co,2,O,-2,1.685,0.37,i 251 | Co,2,S,-2,1.94,0.37,e 252 | Co,2,F,-1,1.64,0.37,b 253 | Co,2,Cl,-1,2.033,0.37,a 254 | Co,2,Cl,-1,2.01,0.37,b 255 | Co,2,N,-3,1.72,0.37,bq 256 | Co,2,N,-3,1.6,0.37,bq 257 | Co,3,O,-2,1.637,0.37,i 258 | Co,3,O,-2,1.655,0.364,bs 259 | Co,3,O,-2,1.7,0.37,b 260 | Co,3,S,-2,2.02,0.37,e 261 | Co,3,F,-1,1.62,0.37,b 262 | Co,3,Cl,-1,2.05,0.37,b 263 | Co,3,N,-3,1.69,0.37,bq 264 | Co,3,C,2,1.634,0.37,b 265 | Co,4,O,-2,1.729,0.358,bs 266 | Co,4,O,-2,1.72,0.37,e 267 | Co,4,F,-1,1.55,0.37,e 268 | Co,9,O,-2,1.655,0.42,o 269 | Co,9,Br,-1,2.18,0.37,b 270 | Co,9,I,-1,2.37,0.35,b 271 | Co,9,S,-2,2.06,0.37,b 272 | Co,9,Se,-2,2.24,0.37,b 273 | Co,9,Te,-2,2.46,0.37,b 274 | Co,9,N,-3,1.84,0.37,b 275 | Co,9,P,-3,2.21,0.37,b 276 | Co,9,As,-3,2.28,0.37,b 277 | Co,9,H,-1,1.44,0.37,b 278 | Cr,2,O,-2,1.761,0.35,bs 279 | Cr,2,O,-2,1.73,0.37,b 280 | Cr,2,F,-1,1.67,0.37,b 281 | Cr,2,F,-1,1.74,0.37,e 282 | Cr,2,Cl,-1,2.09,0.37,b 283 | Cr,2,Br,-1,2.26,0.37,e 284 | Cr,2,I,-1,2.48,0.37,e 285 | Cr,2,N,-3,1.8,0.37,bq 286 | Cr,2,N,-3,1.86,0.37,bq 287 | Cr,3,O,-2,1.724,0.37,a 288 | Cr,3,O,-2,1.725,0.361,bs 289 | Cr,3,O,-2,1.708,0.37,w 290 | Cr,3,S,-2,2.162,0.37,e 291 | Cr,3,F,-1,1.657,0.37,a 292 | Cr,3,F,-1,1.64,0.37,b 293 | Cr,3,Cl,-1,2.08,0.37,b 294 | Cr,3,Br,-1,2.28,0.37,e 295 | Cr,3,N,-3,1.78,0.37,bq 296 | Cr,4,O,-2,1.783,0.41,bs 297 | Cr,4,O,-2,1.81,0.37,e 298 | Cr,4,F,-1,1.56,0.37,e 299 | Cr,5,O,-2,1.76,0.37,w 300 | Cr,5,O,-2,1.777,0.375,bs 301 | Cr,6,O,-2,1.794,0.37,a 302 | Cr,6,O,-2,1.709,0.375,bs 303 | Cr,6,F,-1,1.74,0.37,b 304 | Cr,6,Cl,-1,2.12,0.37,b 305 | Cr,9,O,-2,1.79,0.34,o 306 | Cr,9,O,-2,1.724,0.37,w 307 | Cr,9,Br,-1,2.26,0.37,b 308 | Cr,9,I,-1,2.45,0.37,b 309 | Cr,9,S,-2,2.18,0.37,b 310 | Cr,9,Se,-2,2.29,0.37,b 311 | Cr,9,Te,-2,2.52,0.37,b 312 | Cr,9,N,-3,1.85,0.37,b 313 | Cr,9,P,-3,2.27,0.37,b 314 | Cr,9,As,-3,2.34,0.37,b 315 | Cr,9,H,-1,1.52,0.37,b 316 | Cs,1,O,-2,2.417,0.37,a 317 | Cs,1,O,-2,2.296,0.411,bs 318 | Cs,1,O,-2,2.2862,0.408,c 319 | Cs,1,S,-2,2.89,0.37,b 320 | Cs,1,S,-2,2.5253,0.517,c 321 | Cs,1,S,-2,2.93,0.37,e 322 | Cs,1,Se,-2,2.98,0.37,b 323 | Cs,1,Se,-2,2.6424,0.553,c 324 | Cs,1,Te,-2,3.16,0.37,b 325 | Cs,1,Te,-2,2.7647,0.603,c 326 | Cs,1,F,-1,2.33,0.37,b 327 | Cs,1,F,-1,2.198,0.41,c 328 | Cs,1,F,-1,2.38,0.37,e 329 | Cs,1,Cl,-1,2.791,0.37,a 330 | Cs,1,Cl,-1,2.4715,0.495,c 331 | Cs,1,Br,-1,2.95,0.37,b 332 | Cs,1,Br,-1,2.5035,0.543,c 333 | Cs,1,I,-1,3.18,0.37,b 334 | Cs,1,I,-1,2.6926,0.609,c 335 | Cs,1,I,-1,3.29,0.37,e 336 | Cs,1,N,-3,2.83,0.37,e 337 | Cs,1,N,-3,2.53,0.37,b 338 | Cs,1,P,-3,2.93,0.37,b 339 | Cs,1,As,-3,3.04,0.37,b 340 | Cs,1,H,-1,2.44,0.37,b 341 | Cu,1,O,-2,1.61,0.37,e 342 | Cu,1,O,-2,1.601,0.335,bs 343 | Cu,1,O,-2,1.504,0.37,l 344 | Cu,1,S,-2,1.898,0.37,a 345 | Cu,1,S,-2,1.811,0.37,l 346 | Cu,1,Se,-2,1.9,0.37,l 347 | Cu,1,F,-1,1.6,0.37,b 348 | Cu,1,Cl,-1,1.858,0.37,l 349 | Cu,1,Cl,-1,1.89,0.37,e 350 | Cu,1,Br,-1,2.03,0.37,e 351 | Cu,1,I,-1,2.108,0.37,a 352 | Cu,1,I,-1,2.155,0.37,l 353 | Cu,1,N,-3,1.52,0.37,l 354 | Cu,1,N,-3,1.48,0.37,l 355 | Cu,1,N,-3,1.63,0.37,l 356 | Cu,1,P,-3,1.774,0.37,l 357 | Cu,1,As,-3,1.856,0.37,l 358 | Cu,1,C,-4,1.446,0.37,l 359 | Cu,2,O,-2,1.679,0.36,bj 360 | Cu,2,O,-2,1.687,0.355,bs 361 | Cu,2,O,-2,1.679,0.37,a 362 | Cu,2,O,-2,1.649,0.37,j 363 | Cu,2,O,-2,1.655,0.37,l 364 | Cu,2,S,-2,2.054,0.37,a 365 | Cu,2,S,-2,2.06,0.37,j 366 | Cu,2,S,-2,2.024,0.37,l 367 | Cu,2,S,-2,1.86,0.37,b 368 | Cu,2,Se,-2,2.02,0.37,b 369 | Cu,2,Se,-2,2.124,0.37,l 370 | Cu,2,Te,-2,2.27,0.37,b 371 | Cu,2,F,-1,1.594,0.37,a 372 | Cu,2,Cl,-1,2,0.37,b 373 | Cu,2,Br,-1,1.99,0.37,b 374 | Cu,2,Br,-1,2.134,0.37,l 375 | Cu,2,I,-1,2.16,0.37,b 376 | Cu,2,I,-1,2.36,0.37,l 377 | Cu,2,N,-3,1.751,0.37,j 378 | Cu,2,N,-3,1.713,0.37,l 379 | Cu,2,N,-3,1.61,0.37,b 380 | Cu,2,N,-3,1.709,0.37,l 381 | Cu,2,N,-3,1.704,0.37,l 382 | Cu,2,N,-3,1.763,0.37,l 383 | Cu,2,P,-3,1.97,0.37,b 384 | Cu,2,P,-3,2.05,0.37,l 385 | Cu,2,As,-3,2.08,0.37,b 386 | Cu,2,C,-4,1.72,0.37,l 387 | Cu,2,H,-1,1.21,0.37,b 388 | Cu,3,O,-2,1.735,0.37,t 389 | Cu,3,O,-2,1.737,0.375,bs 390 | Cu,3,O,-2,1.739,0.37,e 391 | Cu,3,F,-1,1.58,0.37,e 392 | Cu,3,Cl,-1,2.078,0.37,l 393 | Cu,3,N,-3,1.768,0.37,l 394 | Cu,3,N,-3,1.753,0.37,t 395 | Cu,3,C,-4,1.84,0.37,l 396 | Dy,2,O,-2,1.9,0.37,e 397 | Dy,3,O,-2,2.001,0.37,a 398 | Dy,3,O,-2,2.002,0.389,bs 399 | Dy,3,O,-2,2.005,0.37,ae 400 | Dy,3,F,-1,1.922,0.37,b 401 | Dy,3,F,-1,1.89,0.4,p 402 | Dy,3,Cl,-1,2.41,0.37,b 403 | Dy,3,Cl,-1,2.38,0.4,p 404 | Dy,3,Cl,-1,2.407,0.37,al 405 | Dy,3,Br,-1,2.53,0.4,p 406 | Dy,3,I,-1,2.76,0.4,p 407 | Dy,9,Br,-1,2.56,0.37,b 408 | Dy,9,I,-1,2.77,0.37,b 409 | Dy,9,S,-2,2.47,0.37,b 410 | Dy,9,S,-2,2.473,0.37,al 411 | Dy,9,Se,-2,2.61,0.37,b 412 | Dy,9,Te,-2,2.8,0.37,b 413 | Dy,9,N,-3,2.124,0.37,ah 414 | Dy,9,N,-3,2.18,0.37,b 415 | Dy,9,P,-3,2.57,0.37,b 416 | Dy,9,As,-3,2.64,0.37,b 417 | Dy,9,H,-1,1.89,0.37,b 418 | Er,2,O,-2,1.88,0.37,e 419 | Er,2,S,-2,2.52,0.37,e 420 | Er,3,O,-2,1.988,0.37,a 421 | Er,3,O,-2,1.991,0.373,bs 422 | Er,3,O,-2,2.01,0.37,b 423 | Er,3,O,-2,1.979,0.37,ae 424 | Er,3,S,-2,2.475,0.37,al 425 | Er,3,Se,-2,2.58,0.37,e 426 | Er,3,F,-1,1.904,0.37,a 427 | Er,3,F,-1,1.87,0.4,p 428 | Er,3,Cl,-1,2.39,0.37,b 429 | Er,3,Cl,-1,2.385,0.37,al 430 | Er,3,Cl,-1,2.36,0.4,p 431 | Er,3,Br,-1,2.51,0.4,p 432 | Er,3,I,-1,2.75,0.4,p 433 | Er,9,Br,-1,2.54,0.37,b 434 | Er,9,I,-1,2.75,0.37,b 435 | Er,9,S,-2,2.46,0.37,b 436 | Er,9,Se,-2,2.59,0.37,b 437 | Er,9,Te,-2,2.78,0.37,b 438 | Er,9,N,-3,2.086,0.37,ah 439 | Er,9,N,-3,2.16,0.37,b 440 | Er,9,P,-3,2.55,0.37,b 441 | Er,9,As,-3,2.63,0.37,b 442 | Er,9,H,-1,1.86,0.37,b 443 | Es,3,O,-2,2.08,0.35,p 444 | Eu,2,O,-2,2.147,0.37,b 445 | Eu,2,O,-2,2.102,0.37,al 446 | Eu,2,O,-2,1.943,0.49,bs 447 | Eu,2,S,-2,2.584,0.37,a 448 | Eu,2,F,-1,2.04,0.37,b 449 | Eu,2,Cl,-1,2.53,0.37,b 450 | Eu,2,Br,-1,2.67,0.37,e 451 | Eu,2,I,-1,2.9,0.37,e 452 | Eu,2,N,-3,2.16,0.37,al 453 | Eu,3,O,-2,2.074,0.37,a 454 | Eu,3,O,-2,2.068,0.359,bs 455 | Eu,3,O,-2,2.038,0.37,ae 456 | Eu,3,S,-2,2.509,0.37,al 457 | Eu,3,F,-1,1.961,0.37,b 458 | Eu,3,F,-1,1.93,0.4,p 459 | Eu,3,Cl,-1,2.455,0.37,b 460 | Eu,3,Cl,-1,2.468,0.37,al 461 | Eu,3,Cl,-1,2.42,0.4,p 462 | Eu,3,Br,-1,2.57,0.4,p 463 | Eu,3,I,-1,2.79,0.4,p 464 | Eu,9,Br,-1,2.61,0.37,b 465 | Eu,9,I,-1,2.83,0.37,b 466 | Eu,9,S,-2,2.53,0.37,b 467 | Eu,9,Se,-2,2.66,0.37,b 468 | Eu,9,Te,-2,2.85,0.37,b 469 | Eu,9,N,-3,2.161,0.37,ah 470 | Eu,9,N,-3,2.24,0.37,b 471 | Eu,9,P,-3,2.62,0.37,b 472 | Eu,9,As,-3,2.7,0.37,b 473 | Eu,9,H,-1,1.95,0.37,b 474 | Fe,2,O,-2,1.734,0.37,a 475 | Fe,2,O,-2,1.658,0.447,bs 476 | Fe,2,O,-2,1.713,0.37,h 477 | Fe,2,O,-2,1.7,0.37,j 478 | Fe,2,S,-2,2.12,0.37,e 479 | Fe,2,S,-2,2.125,0.37,j 480 | Fe,2,F,-1,1.65,0.37,b 481 | Fe,2,Cl,-1,2.06,0.37,b 482 | Fe,2,Cl,-1,2.15,0.37,e 483 | Fe,2,Br,-1,2.21,0.35,e 484 | Fe,2,I,-1,2.47,0.35,e 485 | Fe,2,N,-3,1.76,0.37,bq 486 | Fe,2,N,-3,1.66,0.37,bq 487 | Fe,2,N,-3,1.56,0.37,bq 488 | Fe,2,N,-3,1.769,0.37,j 489 | Fe,3,O,-2,1.759,0.37,a 490 | Fe,3,O,-2,1.766,0.36,bs 491 | Fe,3,O,-2,1.751,0.37,h 492 | Fe,3,O,-2,1.765,0.37,j 493 | Fe,3,S,-2,2.149,0.37,a 494 | Fe,3,S,-2,2.134,0.37,j 495 | Fe,3,F,-1,1.679,0.37,a 496 | Fe,3,Cl,-1,2.09,0.37,b 497 | Fe,3,Cl,-1,2.15,0.37,e 498 | Fe,3,Br,-1,2.22,0.37,e 499 | Fe,3,N,-3,1.82,0.37,bq 500 | Fe,3,N,-3,1.7,0.37,bq 501 | Fe,3,N,-3,1.815,0.37,j 502 | Fe,3,C,2,1.689,0.37,a 503 | Fe,4,S,-2,2.23,0.35,e 504 | Fe,6,O,-2,1.76,0.35,e 505 | Fe,9,O,-2,1.795,0.3,ag 506 | Fe,9,O,-2,1.74,0.38,o 507 | Fe,9,Br,-1,2.26,0.37,b 508 | Fe,9,I,-1,2.47,0.37,b 509 | Fe,9,S,-2,2.16,0.37,b 510 | Fe,9,Se,-2,2.28,0.37,b 511 | Fe,9,Te,-2,2.53,0.37,b 512 | Fe,9,N,-3,1.86,0.37,b 513 | Fe,9,P,-3,2.27,0.37,b 514 | Fe,9,As,-3,2.35,0.37,b 515 | Fe,9,H,-1,1.53,0.37,b 516 | Ga,1,Se,-1,2.55,0.37,e 517 | Ga,3,O,-2,1.73,0.37,a 518 | Ga,3,O,-2,1.736,0.345,bs 519 | Ga,3,S,-2,2.163,0.37,a 520 | Ga,3,F,-1,1.62,0.37,b 521 | Ga,3,F,-1,1.69,0.37,e 522 | Ga,3,Cl,-1,2.07,0.37,b 523 | Ga,3,Br,-1,2.2,0.35,e 524 | Ga,3,I,-1,2.46,0.37,e 525 | Ga,9,Br,-1,2.24,0.37,b 526 | Ga,9,I,-1,2.45,0.37,b 527 | Ga,9,S,-2,2.17,0.37,b 528 | Ga,9,Se,-2,2.3,0.37,b 529 | Ga,9,Te,-2,2.54,0.37,b 530 | Ga,9,N,-3,1.84,0.37,b 531 | Ga,9,P,-3,2.26,0.37,b 532 | Ga,9,As,-3,2.34,0.37,b 533 | Ga,9,H,-1,1.51,0.37,b 534 | Gd,2,O,-2,2.01,0.37,e 535 | Gd,2,F,-1,2.4,0.37,e 536 | Gd,3,O,-2,2.065,0.37,b 537 | Gd,3,O,-2,1.988,0.433,bs 538 | Gd,3,O,-2,2.031,0.37,ae 539 | Gd,3,S,-2,2.53,0.37,e 540 | Gd,3,F,-1,1.95,0.37,b 541 | Gd,3,F,-1,1.92,0.4,p 542 | Gd,3,Cl,-1,2.445,0.37,b 543 | Gd,3,Cl,-1,2.41,0.4,p 544 | Gd,3,Cl,-1,2.457,0.37,al 545 | Gd,3,Br,-1,2.56,0.4,p 546 | Gd,3,I,-1,2.78,0.4,p 547 | Gd,9,Br,-1,2.6,0.37,b 548 | Gd,9,I,-1,2.82,0.37,b 549 | Gd,9,S,-2,2.53,0.37,b 550 | Gd,9,S,-2,2.518,0.37,al 551 | Gd,9,Se,-2,2.65,0.37,b 552 | Gd,9,Te,-2,2.84,0.37,b 553 | Gd,9,N,-3,2.146,0.37,ah 554 | Gd,9,N,-3,2.22,0.37,b 555 | Gd,9,N,-3,2.1,0.37,e 556 | Gd,9,P,-3,2.61,0.37,b 557 | Gd,9,As,-3,2.68,0.37,b 558 | Gd,9,H,-1,1.93,0.37,b 559 | Ge,2,S,-2,2.15,0.5,e 560 | Ge,4,O,-2,1.748,0.37,a 561 | Ge,4,O,-2,1.75,0.363,bs 562 | Ge,4,S,-2,2.217,0.37,a 563 | Ge,4,Se,-2,2.35,0.37,e 564 | Ge,4,F,-1,1.66,0.37,b 565 | Ge,4,Cl,-1,2.14,0.37,b 566 | Ge,9,Br,-1,2.3,0.37,b 567 | Ge,9,I,-1,2.5,0.37,b 568 | Ge,9,S,-2,2.23,0.37,b 569 | Ge,9,Se,-2,2.35,0.37,b 570 | Ge,9,Te,-2,2.56,0.37,b 571 | Ge,9,N,-3,1.88,0.37,b 572 | Ge,9,P,-3,2.32,0.37,b 573 | Ge,9,As,-3,2.43,0.37,b 574 | Ge,9,H,-1,1.55,0.37,b 575 | H,1,O,-2,0.569,0.94,bc 576 | H,1,O,-2,0.907,0.28,bc 577 | H,1,O,-2,0.99,0.59,bc 578 | H,1,O,-2,0.918,0.427,bs 579 | H,1,O,-2,0.925,0.4,az 580 | H,1,O,-2,0.957,0.35,az 581 | H,1,O,-2,0.87,0.457,ax 582 | H,1,O,-2,0.79,0.37,ba 583 | H,1,O,-2,1.409,0.37,ba 584 | H,1,S,-2,1.192,0.591,ax 585 | H,1,F,-1,0.708,0.558,ax 586 | H,1,Cl,-1,1.336,0.53,am 587 | H,1,N,-3,1.014,0.413,bb 588 | Hf,3,F,-1,2.62,0.37,e 589 | Hf,4,O,-2,1.923,0.37,b 590 | Hf,4,O,-2,1.923,0.375,bs 591 | Hf,4,F,-1,1.85,0.37,b 592 | Hf,4,F,-1,1.82,0.4,p 593 | Hf,4,Cl,-1,2.24,0.37,e 594 | Hf,4,Cl,-1,2.3,0.37,b 595 | Hf,9,Br,-1,2.47,0.37,b 596 | Hf,9,S,-2,2.39,0.37,b 597 | Hf,9,Se,-2,2.52,0.37,b 598 | Hf,9,Te,-2,2.72,0.37,b 599 | Hf,9,I,-1,2.68,0.37,b 600 | Hf,9,N,-3,2.09,0.37,b 601 | Hf,9,P,-3,2.48,0.37,b 602 | Hf,9,As,-3,2.56,0.37,b 603 | Hf,9,H,-1,1.78,0.37,b 604 | Hg,1,O,-2,1.9,0.37,b 605 | Hg,1,F,-1,1.81,0.37,b 606 | Hg,1,Cl,-1,2.28,0.37,b 607 | Hg,2,O,-2,1.924,0.38,bj 608 | Hg,2,O,-2,1.972,0.37,a 609 | Hg,2,O,-2,1.947,0.37,bs 610 | Hg,2,O,-2,1.93,0.37,b 611 | Hg,2,S,-2,2.308,0.37,a 612 | Hg,2,F,-1,2.17,0.37,e 613 | Hg,2,F,-1,1.9,0.37,b 614 | Hg,2,Cl,-1,2.28,0.37,e 615 | Hg,2,Cl,-1,2.25,0.37,b 616 | Hg,2,Br,-1,2.38,0.37,e 617 | Hg,2,I,-1,2.62,0.37,e 618 | Hg,9,Br,-1,2.4,0.37,b 619 | Hg,9,I,-1,2.59,0.37,b 620 | Hg,9,S,-2,2.32,0.37,b 621 | Hg,9,Se,-2,2.47,0.37,b 622 | Hg,9,Te,-2,2.61,0.37,b 623 | Hg,9,N,-3,2.02,0.37,b 624 | Hg,9,P,-3,2.42,0.37,b 625 | Hg,9,As,-3,2.5,0.37,b 626 | Hg,9,H,-1,1.71,0.37,b 627 | Hg,2,Hg,2,2.51,0.35,f 628 | Ho,3,O,-2,2.025,0.37,a 629 | Ho,3,O,-2,1.993,0.387,bs 630 | Ho,3,O,-2,1.992,0.37,ae 631 | Ho,3,S,-2,2.49,0.37,e 632 | Ho,3,F,-1,1.908,0.37,b 633 | Ho,3,F,-1,1.88,0.4,p 634 | Ho,3,Cl,-1,2.401,0.37,b 635 | Ho,3,Cl,-1,2.37,0.4,p 636 | Ho,3,Cl,-1,2.399,0.37,al 637 | Ho,3,Br,-1,2.52,0.4,p 638 | Ho,3,I,-1,2.76,0.4,p 639 | Ho,9,Br,-1,2.55,0.37,b 640 | Ho,9,I,-1,2.77,0.37,b 641 | Ho,9,S,-2,2.48,0.37,b 642 | Ho,9,Se,-2,2.61,0.37,b 643 | Ho,9,Te,-2,2.8,0.37,b 644 | Ho,9,N,-3,2.118,0.37,ah 645 | Ho,9,N,-3,2.18,0.37,b 646 | Ho,9,P,-3,2.56,0.37,b 647 | Ho,9,As,-3,2.64,0.37,b 648 | Ho,9,H,-1,1.88,0.37,b 649 | I,0,I,0,2.195,0.35,e 650 | I,1,F,-1,2.32,0.37,e 651 | I,1,Cl,-1,2.47,0.37,e 652 | I,3,O,-2,2.02,0.37,e 653 | I,3,F,-1,1.9,0.37,b 654 | I,3,Cl,-1,2.39,0.37,e 655 | I,5,O,-2,1.99,0.44,bd 656 | I,5,O,-2,1.992,0.474,bs 657 | I,5,O,-2,1.8,1,e 658 | I,5,O,-2,2.003,0.37,a 659 | I,5,F,-1,1.84,0.37,e 660 | I,5,F,-1,1.9,0.37,b 661 | I,5,Cl,-1,2.38,0.37,b 662 | I,7,O,-2,1.93,0.37,b 663 | I,7,F,-1,1.83,0.37,b 664 | I,7,Cl,-1,2.31,0.37,b 665 | In,1,Cl,-1,2.56,0.37,e 666 | In,3,O,-2,1.902,0.37,a 667 | In,3,O,-2,1.823,0.459,bs 668 | In,3,S,-2,2.37,0.37,a 669 | In,3,F,-1,1.792,0.37,a 670 | In,3,Cl,-1,2.28,0.37,b 671 | In,3,Br,-1,2.51,0.35,e 672 | In,3,I,-1,2.63,0.37,e 673 | In,3,Co,-1,2.593,0.35,e 674 | In,3,Mn,-2,2.604,0.35,e 675 | In,9,Br,-1,2.41,0.37,b 676 | In,9,I,-1,2.63,0.37,b 677 | In,9,S,-2,2.36,0.37,b 678 | In,9,Se,-2,2.47,0.37,b 679 | In,9,Te,-2,2.69,0.37,b 680 | In,9,N,-3,2.03,0.37,b 681 | In,9,P,-3,2.43,0.37,b 682 | In,9,As,-3,2.51,0.37,b 683 | In,9,H,-1,1.72,0.37,b 684 | Ir,4,O,-2,1.909,0.258,bs 685 | Ir,4,O,-2,1.87,0.37,e 686 | Ir,4,F,-1,1.8,0.37,e 687 | Ir,5,O,-2,1.916,0.37,b 688 | Ir,5,O,-2,1.909,0.449,bs 689 | Ir,5,O,-2,2.01,0.37,e 690 | Ir,5,F,-1,1.82,0.37,b 691 | Ir,5,Cl,-1,2.3,0.37,b 692 | Ir,9,S,-2,2.38,0.37,b 693 | Ir,9,Se,-2,2.51,0.37,b 694 | Ir,9,Te,-2,2.71,0.37,b 695 | Ir,9,Br,-1,2.45,0.37,b 696 | Ir,9,I,-1,2.66,0.37,b 697 | Ir,9,N,-3,2.06,0.37,b 698 | Ir,9,P,-3,2.46,0.37,b 699 | Ir,9,As,-3,2.54,0.37,b 700 | Ir,9,H,-1,1.76,0.37,b 701 | K,1,O,-2,2.132,0.37,a 702 | K,1,O,-2,2.047,0.398,bs 703 | K,1,O,-2,2.113,0.37,u 704 | K,1,O,-2,1.9548,0.43,c 705 | K,1,O,-2,1.84,0.48,o 706 | K,1,S,-2,2.59,0.37,b 707 | K,1,S,-2,2.1516,0.58,c 708 | K,1,S,-2,2.63,0.37,e 709 | K,1,Se,-2,2.72,0.37,b 710 | K,1,Se,-2,2.2811,0.612,c 711 | K,1,Te,-2,2.93,0.37,b 712 | K,1,Te,-2,2.4102,0.653,c 713 | K,1,F,-1,1.992,0.37,a 714 | K,1,F,-1,1.8307,0.429,c 715 | K,1,Cl,-1,2.519,0.37,a 716 | K,1,Cl,-1,2.0707,0.559,c 717 | K,1,Br,-1,2.66,0.37,b 718 | K,1,Br,-1,2.1529,0.603,c 719 | K,1,I,-1,2.88,0.37,b 720 | K,1,I,-1,2.2821,0.658,c 721 | K,1,I,-1,2.92,0.37,e 722 | K,1,N,-3,2.26,0.37,b 723 | K,1,N,-3,2.3,0.37,e 724 | K,1,P,-3,2.64,0.37,b 725 | K,1,As,-3,2.83,0.37,b 726 | K,1,H,-1,2.1,0.37,b 727 | Kr,2,F,-1,1.88,0.37,e 728 | La,3,O,-2,2.086,0.45,bj 729 | La,3,O,-2,2.179,0.359,bs 730 | La,3,O,-2,2.172,0.37,a 731 | La,3,O,-2,2.172,0.33,ac 732 | La,3,O,-2,2.148,0.37,ae 733 | La,3,S,-2,2.643,0.37,a 734 | La,3,S,-2,2.632,0.37,al 735 | La,3,Se,-2,2.74,0.37,b 736 | La,3,Te,-2,2.94,0.37,b 737 | La,3,F,-1,2.02,0.4,p 738 | La,3,F,-1,2.08,0.37,e 739 | La,3,Cl,-1,2.545,0.37,b 740 | La,3,Cl,-1,2.57,0.37,e 741 | La,3,Cl,-1,2.58,0.4,p 742 | La,3,Br,-1,2.72,0.37,b 743 | La,3,Br,-1,2.66,0.4,p 744 | La,3,I,-1,2.93,0.37,b 745 | La,3,I,-1,2.88,0.4,p 746 | La,3,N,-3,2.261,0.37,ah 747 | La,3,N,-3,2.34,0.37,b 748 | La,3,P,-3,2.73,0.37,b 749 | La,3,As,-3,2.8,0.37,b 750 | La,3,H,-1,2.06,0.37,b 751 | Li,1,O,-2,1.466,0.37,a 752 | Li,1,O,-2,1.062,0.642,bs 753 | Li,1,O,-2,1.1745,0.514,c 754 | Li,1,O,-2,1.174,0.59,ay 755 | Li,1,O,-2,1.29,0.48,o 756 | Li,1,S,-2,1.94,0.37,b 757 | Li,1,S,-2,1.4607,0.656,c 758 | Li,1,Se,-2,2.09,0.37,b 759 | Li,1,Se,-2,1.6272,0.681,c 760 | Li,1,Te,-2,2.3,0.37,b 761 | Li,1,Te,-2,1.734,0.717,c 762 | Li,1,F,-1,1.36,0.37,a 763 | Li,1,F,-1,1.0968,0.503,c 764 | Li,1,Cl,-1,1.91,0.37,b 765 | Li,1,Cl,-1,1.3873,0.64,c 766 | Li,1,Cl,-1,1.94,0.37,e 767 | Li,1,Br,-1,2.02,0.37,b 768 | Li,1,Br,-1,1.515,0.674,c 769 | Li,1,I,-1,2.22,0.37,b 770 | Li,1,I,-1,1.6754,0.722,c 771 | Li,1,N,-3,1.61,0.37,b 772 | Li,1,N,-3,1.15,0.631,ay 773 | Lu,3,O,-2,1.971,0.37,b 774 | Lu,3,O,-2,1.939,0.403,bs 775 | Lu,3,O,-2,1.947,0.37,ae 776 | Lu,3,S,-2,2.43,0.37,b 777 | Lu,3,Se,-2,2.56,0.37,b 778 | Lu,3,Te,-2,2.75,0.37,b 779 | Lu,3,F,-1,1.876,0.37,b 780 | Lu,3,F,-1,1.84,0.4,p 781 | Lu,3,Cl,-1,2.361,0.37,b 782 | Lu,3,Cl,-1,2.361,0.37,al 783 | Lu,3,Cl,-1,2.33,0.4,p 784 | Lu,3,Br,-1,2.5,0.37,b 785 | Lu,3,Br,-1,2.48,0.4,p 786 | Lu,3,I,-1,2.73,0.37,b 787 | Lu,3,I,-1,2.73,0.4,p 788 | Lu,3,N,-3,2.046,0.37,ah 789 | Lu,3,N,-3,2.11,0.37,b 790 | Lu,3,P,-3,2.51,0.37,b 791 | Lu,3,As,-3,2.59,0.37,b 792 | Lu,3,H,-1,1.82,0.37,b 793 | Mg,2,O,-2,1.693,0.37,a 794 | Mg,2,O,-2,1.608,0.443,bs 795 | Mg,2,O,-2,1.636,0.42,o 796 | Mg,2,S,-2,2.18,0.37,b 797 | Mg,2,Se,-2,2.32,0.37,b 798 | Mg,2,Te,-2,2.53,0.37,b 799 | Mg,2,F,-1,1.578,0.37,a 800 | Mg,2,Cl,-1,2.08,0.37,b 801 | Mg,2,Br,-1,2.28,0.37,b 802 | Mg,2,I,-1,2.46,0.37,b 803 | Mg,2,N,-3,1.85,0.37,b 804 | Mg,2,P,-3,2.29,0.37,b 805 | Mg,2,As,-3,2.38,0.37,b 806 | Mg,2,H,-1,1.53,0.37,b 807 | Mn,2,O,-2,1.79,0.37,a 808 | Mn,2,O,-2,1.74,0.417,bs 809 | Mn,2,O,-2,1.765,0.37,j 810 | Mn,2,O,-2,1.762,0.4,ap 811 | Mn,2,S,-2,2.22,0.37,e 812 | Mn,2,F,-1,1.698,0.37,a 813 | Mn,2,Cl,-1,2.133,0.37,a 814 | Mn,2,Br,-1,2.34,0.37,e 815 | Mn,2,I,-2,2.52,0.37,e 816 | Mn,2,N,-3,1.84,0.37,bq 817 | Mn,2,N,-3,1.68,0.37,bq 818 | Mn,2,N,-3,1.53,0.37,bq 819 | Mn,2,N,-3,1.849,0.37,j 820 | Mn,3,O,-2,1.76,0.37,a 821 | Mn,3,O,-2,1.823,0.247,bs 822 | Mn,3,O,-2,1.732,0.37,j 823 | Mn,3,O,-2,1.762,0.35,ap 824 | Mn,3,F,-1,1.66,0.37,b 825 | Mn,3,F,-1,1.666,0.36,at 826 | Mn,3,Cl,-1,2.14,0.37,b 827 | Mn,3,N,-3,1.82,0.37,bq 828 | Mn,3,N,-3,1.71,0.37,bq 829 | Mn,3,N,-3,1.837,0.37,j 830 | Mn,4,O,-2,1.753,0.37,a 831 | Mn,4,O,-2,1.75,0.374,bs 832 | Mn,4,O,-2,1.75,0.37,j 833 | Mn,4,O,-2,1.762,0.34,ap 834 | Mn,4,F,-1,1.71,0.37,b 835 | Mn,4,F,-1,1.63,0.37,e 836 | Mn,4,Cl,-1,2.13,0.37,b 837 | Mn,4,N,-3,1.822,0.37,j 838 | Mn,5,O,-2,1.781,0.375,bs 839 | Mn,5,O,-2,1.762,0.3,ap 840 | Mn,6,O,-2,1.814,0.375,bs 841 | Mn,6,O,-2,1.79,0.37,e 842 | Mn,6,O,-2,1.762,0.27,ap 843 | Mn,7,O,-2,1.819,0.375,bs 844 | Mn,7,O,-2,1.827,0.37,e 845 | Mn,7,O,-2,1.79,0.37,b 846 | Mn,7,O,-2,1.762,0.26,ap 847 | Mn,7,F,-1,1.72,0.37,b 848 | Mn,7,Cl,-1,2.17,0.37,b 849 | Mn,9,O,-2,1.754,0.37,g 850 | Mn,9,Br,-1,2.26,0.37,b 851 | Mn,9,I,-1,2.49,0.37,b 852 | Mn,9,S,-2,2.2,0.37,b 853 | Mn,9,Se,-1,2.32,0.37,b 854 | Mn,9,Te,-2,2.55,0.37,b 855 | Mn,9,N,-3,1.87,0.37,b 856 | Mn,9,P,-3,2.24,0.37,b 857 | Mn,9,As,-3,2.36,0.37,b 858 | Mn,9,H,-1,1.55,0.37,b 859 | Mo,2,S,-2,2.072,0.422,ax 860 | Mo,2,Cl,-1,2.052,0.441,ax 861 | Mo,3,O,-2,1.834,0.37,m 862 | Mo,3,O,-2,1.792,0.436,bs 863 | Mo,3,O,-2,1.789,0.418,ax 864 | Mo,3,S,-2,2.062,0.519,ax 865 | Mo,3,F,-1,1.76,0.35,e 866 | Mo,3,F,-1,1.738,0.427,ax 867 | Mo,3,Cl,-1,2.22,0.37,e 868 | Mo,3,Cl,-1,2.089,0.501,ax 869 | Mo,3,Br,-1,2.34,0.37,e 870 | Mo,3,Br,-1,2.191,0.541,ax 871 | Mo,3,N,-3,1.96,0.37,e 872 | Mo,4,O,-2,1.886,0.37,j 873 | Mo,4,O,-2,1.834,0.404,bs 874 | Mo,4,O,-2,1.856,0.37,m 875 | Mo,4,O,-2,1.724,0.562,ax 876 | Mo,4,S,-2,2.235,0.37,j 877 | Mo,4,F,-1,1.8,0.37,e 878 | Mo,4,Cl,-1,2.128,0.558,ax 879 | Mo,4,N,-3,2.043,0.37,j 880 | Mo,5,O,-2,1.907,0.37,j 881 | Mo,5,O,-2,1.888,0.314,bs 882 | Mo,5,O,-2,1.878,0.37,m 883 | Mo,5,O,-2,1.848,0.482,ax 884 | Mo,5,S,-2,2.288,0.37,j 885 | Mo,5,Cl,-1,2.26,0.37,e 886 | Mo,5,N,-3,2.009,0.37,j 887 | Mo,6,O,-2,1.907,0.37,a 888 | Mo,6,O,-2,1.903,0.349,bs 889 | Mo,6,O,-2,1.915,0.41,x 890 | Mo,6,O,-2,1.87,0.26,n 891 | Mo,6,O,-2,1.9,0.37,m 892 | Mo,6,O,-2,1.912,0.405,ax 893 | Mo,6,S,-2,2.331,0.37,j 894 | Mo,6,F,-1,1.81,0.37,b 895 | Mo,6,Cl,-1,2.28,0.37,b 896 | Mo,6,N,-3,2.009,0.37,j 897 | Mo,9,O,-2,1.879,0.3,z 898 | Mo,9,Br,-1,2.43,0.37,b 899 | Mo,9,I,-1,2.64,0.37,b 900 | Mo,9,S,-2,2.35,0.37,b 901 | Mo,9,Se,-2,2.49,0.37,b 902 | Mo,9,Te,-2,2.69,0.37,b 903 | Mo,9,N,-3,2.04,0.37,b 904 | Mo,9,P,-3,2.44,0.37,b 905 | Mo,9,As,-3,2.52,0.37,b 906 | Mo,9,H,-1,1.73,0.37,b 907 | N,3,O,-2,1.361,0.37,a 908 | N,3,S,-2,1.73,0.37,e 909 | N,3,F,-1,1.37,0.37,b 910 | N,3,Cl,-1,1.75,0.37,b 911 | N,-3,N,-3,1.44,0.35,e 912 | N,5,O,-2,1.432,0.37,a 913 | N,5,O,-2,1.492,0.482,bs 914 | N,5,O,-2,1.41,0.43,o 915 | N,5,F,-1,1.36,0.37,b 916 | N,5,Cl,-1,1.8,0.37,b 917 | Na,1,O,-2,1.803,0.37,a 918 | Na,1,O,-2,1.695,0.42,a 919 | Na,1,O,-2,1.756,0.37,v 920 | Na,1,O,-2,1.5766,0.475,c 921 | Na,1,O,-2,1.661,0.44,o 922 | Na,1,S,-2,2.3,0.37,a 923 | Na,1,S,-2,2.28,0.37,b 924 | Na,1,S,-2,1.8213,0.626,c 925 | Na,1,Se,-2,2.41,0.37,b 926 | Na,1,Se,-2,1.8908,0.654,c 927 | Na,1,Te,-2,2.64,0.37,b 928 | Na,1,Te,-2,2.04,0.69,c 929 | Na,1,F,-1,1.677,0.37,a 930 | Na,1,F,-1,1.4485,0.465,c 931 | Na,1,Cl,-1,2.15,0.37,b 932 | Na,1,Cl,-1,1.6833,0.608,c 933 | Na,1,Cl,-1,2.22,0.37,e 934 | Na,1,Br,-1,2.33,0.37,b 935 | Na,1,Br,-1,1.7719,0.646,c 936 | Na,1,I,-1,2.56,0.37,b 937 | Na,1,I,-1,1.9555,0.695,c 938 | Na,1,N,-3,1.93,0.37,b 939 | Na,1,N,-3,2.01,0.37,e 940 | Na,1,P,-3,2.36,0.37,b 941 | Na,1,As,-3,2.53,0.37,b 942 | Na,1,H,-1,1.68,0.37,b 943 | Nb,3,O,-2,1.91,0.35,e 944 | Nb,3,F,-1,1.71,0.37,e 945 | Nb,3,Cl,-1,2.2,0.37,e 946 | Nb,3,Br,-1,2.35,0.37,e 947 | Nb,4,O,-2,1.853,0.479,bs 948 | Nb,4,O,-2,1.88,0.37,e 949 | Nb,4,F,-1,1.9,0.37,e 950 | Nb,4,Cl,-1,2.26,0.35,e 951 | Nb,4,Cl,-1,2.236,0.37,av 952 | Nb,4,Br,-1,2.62,0.37,e 953 | Nb,4,N,-3,2.004,0.37,av 954 | Nb,5,O,-2,1.911,0.37,a 955 | Nb,5,O,-2,1.909,0.369,bs 956 | Nb,5,O,-2,1.916,0.37,x 957 | Nb,5,F,-1,1.87,0.37,b 958 | Nb,5,Cl,-1,2.27,0.37,b 959 | Nb,5,I,-1,2.77,0.37,e 960 | Nb,5,N,-3,2.01,0.35,e 961 | Nb,9,Br,-1,2.45,0.37,b 962 | Nb,9,I,-1,2.68,0.37,b 963 | Nb,9,S,-2,2.37,0.37,b 964 | Nb,9,Se,-2,2.51,0.37,b 965 | Nb,9,Te,-2,2.7,0.37,b 966 | Nb,9,N,-3,2.06,0.37,b 967 | Nb,9,P,-3,2.46,0.37,b 968 | Nb,9,As,-3,2.54,0.37,b 969 | Nb,9,H,-1,1.75,0.37,b 970 | Nd,2,O,-2,1.95,0.37,e 971 | Nd,2,S,-2,2.6,0.35,e 972 | Nd,3,O,-2,2.021,0.46,bj 973 | Nd,3,O,-2,2.103,0.371,bs 974 | Nd,3,O,-2,2.105,0.37,a 975 | Nd,3,O,-2,2.117,0.37,b 976 | Nd,3,O,-2,2.086,0.37,ae 977 | Nd,3,S,-2,2.59,0.37,b 978 | Nd,3,S,-2,2.559,0.37,al 979 | Nd,3,Se,-2,2.71,0.37,b 980 | Nd,3,Te,-2,2.89,0.37,b 981 | Nd,3,F,-1,2.008,0.37,b 982 | Nd,3,F,-1,1.98,0.4,p 983 | Nd,3,Cl,-1,2.492,0.37,b 984 | Nd,3,Cl,-1,2.512,0.37,al 985 | Nd,3,Cl,-1,2.46,0.4,p 986 | Nd,3,Br,-1,2.66,0.37,b 987 | Nd,3,Br,-1,2.61,0.4,p 988 | Nd,3,I,-1,2.87,0.37,b 989 | Nd,3,I,-1,2.84,0.4,p 990 | Nd,3,N,-3,2.201,0.37,ah 991 | Nd,3,N,-3,2.3,0.37,b 992 | NH,1,O,-2,2.226,0.37,s 993 | NH,1,F,-1,2.129,0.37,s 994 | NH,1,Cl,-1,2.619,0.37,s 995 | Ni,2,O,-2,1.675,0.37,e 996 | Ni,2,O,-2,1.689,0.347,bs 997 | Ni,2,O,-2,1.67,0.37,j 998 | Ni,2,O,-2,1.654,0.37,a 999 | Ni,2,S,-2,1.98,0.37,e 1000 | Ni,2,S,-2,1.937,0.37,j 1001 | Ni,2,F,-1,1.596,0.37,a 1002 | Ni,2,Cl,-1,2.02,0.37,b 1003 | Ni,2,Br,-1,2.2,0.37,e 1004 | Ni,2,I,-1,2.4,0.37,e 1005 | Ni,2,N,-3,1.7,0.37,e 1006 | Ni,2,N,-3,1.647,0.37,j 1007 | Ni,3,O,-2,1.75,0.37,e 1008 | Ni,3,S,-2,2.04,0.37,j 1009 | Ni,3,F,-1,1.58,0.37,e 1010 | Ni,3,N,-3,1.731,0.37,j 1011 | Ni,4,O,-2,1.734,0.335,bs 1012 | Ni,4,F,-1,1.61,0.37,e 1013 | Ni,9,Br,-1,2.16,0.37,b 1014 | Ni,9,I,-1,2.34,0.37,b 1015 | Ni,9,S,-2,2.04,0.37,b 1016 | Ni,9,Se,-2,2.14,0.37,b 1017 | Ni,9,Te,-2,2.43,0.37,b 1018 | Ni,9,N,-3,1.75,0.37,b 1019 | Ni,9,P,-3,2.17,0.37,b 1020 | Ni,9,As,-3,2.24,0.37,b 1021 | Ni,9,H,-1,1.4,0.37,b 1022 | Np,3,F,-1,2,0.4,p 1023 | Np,3,Cl,-1,2.48,0.4,p 1024 | Np,3,Br,-1,2.62,0.4,p 1025 | Np,3,I,-1,2.85,0.4,p 1026 | Np,4,O,-2,2.18,0.37,e 1027 | Np,4,O,-2,2.11,0.35,p 1028 | Np,4,F,-1,2.02,0.37,e 1029 | Np,4,F,-1,1.98,0.4,p 1030 | Np,4,Cl,-1,2.46,0.4,p 1031 | Np,5,O,-2,2.036,0.411,bs 1032 | Np,5,O,-2,2.09,0.35,p 1033 | Np,5,F,-1,1.97,0.4,p 1034 | Np,5,Cl,-1,2.42,0.4,p 1035 | Np,6,O,-2,2.022,0.523,bs 1036 | Np,6,O,-2,2.07,0.35,p 1037 | Np,6,F,-1,1.97,0.4,p 1038 | Np,7,O,-2,2.076,0.477,bs 1039 | Np,7,O,-2,2.06,0.35,p 1040 | O,-2,O,-2,1.406,0.37,e 1041 | Os,4,O,-2,1.811,0.37,b 1042 | Os,4,S,-2,2.21,0.37,e 1043 | Os,4,F,-1,1.72,0.37,b 1044 | Os,4,Cl,-1,2.19,0.37,b 1045 | Os,4,Br,-1,2.37,0.37,e 1046 | Os,5,O,-2,1.87,0.485,bs 1047 | Os,5,F,-1,1.81,0.37,e 1048 | Os,6,O,-2,1.904,0.375,bs 1049 | Os,6,O,-2,2.03,0.37,e 1050 | Os,6,F,-1,1.8,0.35,e 1051 | Os,7,O,-2,1.937,0.349,bs 1052 | Os,8,O,-2,1.966,0.405,bs 1053 | Os,8,O,-2,1.92,0.37,e 1054 | P,3,O,-2,1.655,0.399,bs 1055 | P,3,O,-2,1.63,0.37,e 1056 | P,3,S,-2,2.12,0.37,e 1057 | P,3,Se,-2,2.24,0.37,e 1058 | P,3,F,-1,1.53,0.35,e 1059 | P,4,O,-2,1.64,0.37,e 1060 | P,4,S,-2,2.13,0.35,e 1061 | P,4,F,-1,1.66,0.37,e 1062 | P,5,O,-2,1.617,0.37,a 1063 | P,5,O,-2,1.624,0.399,bs 1064 | P,5,O,-2,1.615,0.37,au 1065 | P,5,O,-2,1.604,0.37,b 1066 | P,5,S,-2,2.145,0.37,a 1067 | P,5,F,-1,1.54,0.37,e 1068 | P,5,Cl,-1,2.02,0.37,e 1069 | P,5,Br,-1,2.17,0.4,e 1070 | P,5,N,-3,1.704,0.37,a 1071 | P,9,Br,-1,2.15,0.37,b 1072 | P,9,I,-1,2.4,0.37,b 1073 | P,9,S,-2,2.11,0.37,b 1074 | P,9,Se,-2,2.26,0.37,b 1075 | P,9,Te,-2,2.44,0.37,b 1076 | P,9,N,-3,1.73,0.37,b 1077 | P,9,P,-3,2.19,0.37,b 1078 | P,9,As,-3,2.25,0.37,b 1079 | P,9,H,-1,1.41,0.37,b 1080 | P,5,P,5,2.22,0.35,e 1081 | Pa,4,O,-2,2.15,0.35,p 1082 | Pa,4,F,-1,2.02,0.4,p 1083 | Pa,4,Cl,-1,2.49,0.4,p 1084 | Pa,4,Br,-1,2.66,0.4,p 1085 | Pa,5,O,-2,2.09,0.35,e 1086 | Pa,5,O,-2,2.11,0.35,p 1087 | Pa,5,F,-1,2.04,0.37,e 1088 | Pa,5,F,-1,2.01,0.4,p 1089 | Pa,5,Cl,-1,2.45,0.4,p 1090 | Pa,5,Br,-1,2.58,0.4,p 1091 | Pb,2,O,-2,1.963,0.49,q 1092 | Pb,2,O,-2,2.032,0.442,bs 1093 | Pb,2,O,-2,2.112,0.37,a 1094 | Pb,2,S,-2,2.42,0.5,e 1095 | Pb,2,S,-2,2.541,0.37,a 1096 | Pb,2,Se,-2,2.69,0.37,e 1097 | Pb,2,F,-1,2.03,0.37,b 1098 | Pb,2,F,-1,2.036,0.382,aq 1099 | Pb,2,Cl,-1,2.53,0.37,b 1100 | Pb,2,Cl,-1,2.447,0.4,aq 1101 | Pb,2,Br,-1,2.598,0.4,aq 1102 | Pb,2,Br,-1,2.68,0.37,e 1103 | Pb,2,I,-1,2.83,0.37,e 1104 | Pb,2,I,-1,2.804,0.386,aq 1105 | Pb,2,N,-3,2.18,0.4,e 1106 | Pb,4,O,-2,2.042,0.37,a 1107 | Pb,4,O,-2,2.056,0.28,bs 1108 | Pb,4,F,-1,1.94,0.37,b 1109 | Pb,4,Cl,-1,2.43,0.37,b 1110 | Pb,4,Cl,-1,2.36,0.37,e 1111 | Pb,4,Br,-1,3.04,0.35,e 1112 | Pb,9,Br,-1,2.64,0.37,b 1113 | Pb,9,I,-1,2.78,0.37,b 1114 | Pb,9,S,-2,2.55,0.37,b 1115 | Pb,9,Se,-2,2.67,0.37,b 1116 | Pb,9,Te,-2,2.84,0.37,b 1117 | Pb,9,N,-3,2.22,0.37,b 1118 | Pb,9,P,-3,2.64,0.37,b 1119 | Pb,9,As,-3,2.72,0.37,b 1120 | Pb,9,H,-1,1.97,0.37,b 1121 | Pd,2,O,-2,1.792,0.37,b 1122 | Pd,2,O,-2,1.749,0.375,bs 1123 | Pd,2,S,-2,2.09,0.37,e 1124 | Pd,2,F,-1,1.74,0.37,b 1125 | Pd,2,Cl,-1,2.05,0.37,b 1126 | Pd,2,Br,-1,2.2,0.37,e 1127 | Pd,2,I,-1,2.36,0.37,e 1128 | Pd,2,N,-3,1.82,0.35,e 1129 | Pd,2,C,-4,1.73,0.37,e 1130 | Pd,4,O,-2,1.856,0.352,bs 1131 | Pd,4,S,-2,2.3,0.37,e 1132 | Pd,4,F,-1,1.66,0.37,e 1133 | Pd,9,Br,-1,2.19,0.37,b 1134 | Pd,9,I,-1,2.38,0.37,b 1135 | Pd,9,S,-2,2.1,0.37,b 1136 | Pd,9,Se,-2,2.22,0.37,b 1137 | Pd,9,Te,-2,2.48,0.37,b 1138 | Pd,9,N,-3,1.81,0.37,b 1139 | Pd,9,P,-3,2.22,0.37,b 1140 | Pd,9,As,-3,2.3,0.37,b 1141 | Pd,9,H,-1,1.47,0.37,b 1142 | Pm,3,F,-1,1.96,0.4,p 1143 | Pm,3,Cl,-1,2.45,0.4,p 1144 | Pm,3,Br,-1,2.59,0.4,p 1145 | Pm,3,Cl,-1,2.82,0.4,p 1146 | Po,4,O,-2,2.19,0.37,e 1147 | Po,4,F,-1,2.38,0.37,e 1148 | Pr,3,O,-2,2.138,0.37,a 1149 | Pr,3,O,-2,2.071,0.411,bs 1150 | Pr,3,O,-2,2.098,0.37,ae 1151 | Pr,3,S,-2,2.6,0.37,b 1152 | Pr,3,S,-2,2.594,0.37,al 1153 | Pr,3,Se,-1,2.72,0.37,b 1154 | Pr,3,Te,-2,2.9,0.37,b 1155 | Pr,3,F,-1,2.022,0.37,b 1156 | Pr,3,F,-1,1.99,0.4,p 1157 | Pr,3,Cl,-1,2.5,0.37,b 1158 | Pr,3,Cl,-1,2.521,0.37,al 1159 | Pr,3,Cl,-1,2.47,0.4,p 1160 | Pr,3,Br,-1,2.67,0.37,b 1161 | Pr,3,Br,-1,2.63,0.4,p 1162 | Pr,3,I,-1,2.89,0.37,b 1163 | Pr,3,I,-1,2.85,0.4,p 1164 | Pr,3,N,-3,2.215,0.37,ah 1165 | Pr,3,N,-3,2.3,0.37,b 1166 | Pr,3,P,-3,2.68,0.37,b 1167 | Pr,3,As,-3,2.75,0.37,b 1168 | Pr,3,H,-1,2.02,0.37,b 1169 | Pt,2,O,-2,1.768,0.37,b 1170 | Pt,2,O,-2,1.742,0.375,bs 1171 | Pt,2,O,-2,1.8,0.37,e 1172 | Pt,2,S,-2,2.16,0.37,e 1173 | Pt,2,F,-1,1.68,0.37,b 1174 | Pt,2,Cl,-1,2.05,0.37,b 1175 | Pt,2,Br,-1,2.2,0.37,e 1176 | Pt,2,C,2,1.76,0.37,a 1177 | Pt,2,N,-3,1.81,0.37,e 1178 | Pt,3,O,-2,1.856,0.407,bs 1179 | Pt,3,O,-2,1.87,0.37,e 1180 | Pt,3,Cl,-1,2.3,0.37,e 1181 | Pt,3,Br,-1,2.47,0.35,e 1182 | Pt,4,O,-2,1.879,0.37,a 1183 | Pt,4,F,-1,1.759,0.37,b 1184 | Pt,4,F,-1,2.19,0.37,e 1185 | Pt,4,Cl,-1,2.17,0.37,b 1186 | Pt,4,Cl,-1,2.32,0.37,e 1187 | Pt,4,Br,-1,2.6,0.35,e 1188 | Pt,9,Br,-1,2.18,0.37,b 1189 | Pt,9,I,-1,2.37,0.37,b 1190 | Pt,9,S,-2,2.08,0.37,b 1191 | Pt,9,Se,-2,2.19,0.37,b 1192 | Pt,9,Te,-2,2.45,0.37,b 1193 | Pt,9,N,-3,1.77,0.37,b 1194 | Pt,9,P,-3,2.19,0.37,b 1195 | Pt,9,As,-3,2.26,0.37,b 1196 | Pt,9,H,-1,1.4,0.37,b 1197 | Pu,3,O,-2,2.11,0.37,b 1198 | Pu,3,O,-2,2.14,0.35,p 1199 | Pu,3,F,-1,2,0.37,b 1200 | Pu,3,F,-1,1.99,0.4,p 1201 | Pu,3,Cl,-1,2.48,0.37,b 1202 | Pu,3,Cl,-1,2.46,0.4,p 1203 | Pu,3,Br,-1,2.6,0.4,p 1204 | Pu,3,I,-1,2.84,0.4,p 1205 | Pu,4,O,-2,2.09,0.35,p 1206 | Pu,4,O,-2,2.068,0.385,bf 1207 | Pu,4,F,-1,1.97,0.4,p 1208 | Pu,4,Cl,-1,2.44,0.4,p 1209 | Pu,5,O,-2,2.11,0.37,e 1210 | Pu,5,O,-2,2.08,0.35,p 1211 | Pu,5,F,-1,1.96,0.4,p 1212 | Pu,6,O,-2,2.06,0.35,p 1213 | Pu,6,F,-1,1.96,0.4,p 1214 | Pu,7,O,-2,2.05,0.35,p 1215 | Rb,1,O,-2,2.263,0.37,a 1216 | Rb,1,O,-2,1.993,0.478,bs 1217 | Rb,1,O,-2,2.0812,0.415,c 1218 | Rb,1,S,-2,2.7,0.37,b 1219 | Rb,1,S,-2,2.2991,0.553,c 1220 | Rb,1,S,-2,2.8,0.37,e 1221 | Rb,1,Se,-2,2.81,0.37,b 1222 | Rb,1,Se,-2,2.3886,0.587,c 1223 | Rb,1,Te,-2,3,0.37,b 1224 | Rb,1,Te,-2,2.4175,0.633,c 1225 | Rb,1,F,-1,2.16,0.37,b 1226 | Rb,1,F,-1,1.9718,0.412,c 1227 | Rb,1,F,-1,2.2,0.37,e 1228 | Rb,1,Cl,-1,2.652,0.37,a 1229 | Rb,1,Cl,-1,2.2653,0.531,c 1230 | Rb,1,Br,-1,2.78,0.37,b 1231 | Rb,1,Br,-1,2.3296,0.578,c 1232 | Rb,1,Br,-1,2.86,0.37,e 1233 | Rb,1,I,-1,3.01,0.37,b 1234 | Rb,1,I,-1,2.4509,0.638,c 1235 | Rb,1,I,-1,3.12,0.37,e 1236 | Rb,1,N,-3,2.62,0.37,e 1237 | Rb,1,N,-3,2.37,0.37,b 1238 | Rb,1,P,-3,2.76,0.37,b 1239 | Rb,1,As,-3,2.87,0.37,b 1240 | Rb,1,H,-1,2.26,0.37,b 1241 | Re,1,Cl,-1,2.62,0.35,e 1242 | Re,3,O,-2,1.9,0.35,e 1243 | Re,3,Cl,-1,2.23,0.37,e 1244 | Re,4,F,-1,1.81,0.37,e 1245 | Re,4,Cl,-1,2.23,0.37,e 1246 | Re,4,Br,-1,2.35,0.37,e 1247 | Re,5,O,-2,1.834,0.557,bs 1248 | Re,5,O,-2,1.86,0.37,e 1249 | Re,5,Cl,-1,2.24,0.37,e 1250 | Re,6,F,-1,1.79,0.37,e 1251 | Re,7,O,-2,1.943,0.406,bs 1252 | Re,7,O,-2,1.97,0.37,e 1253 | Re,7,F,-1,1.86,0.37,b 1254 | Re,7,Cl,-1,2.23,0.37,b 1255 | Re,9,Br,-1,2.45,0.37,b 1256 | Re,9,I,-1,2.61,0.37,b 1257 | Re,9,S,-2,2.37,0.37,b 1258 | Re,9,Se,-2,2.5,0.37,b 1259 | Re,9,Te,-2,2.7,0.37,b 1260 | Re,9,N,-3,2.06,0.37,b 1261 | Re,9,P,-3,2.46,0.37,b 1262 | Re,9,As,-3,2.54,0.37,b 1263 | Re,9,H,-1,1.75,0.37,b 1264 | Rh,3,O,-2,1.793,0.37,b 1265 | Rh,3,O,-2,1.769,0.369,bs 1266 | Rh,3,F,-1,1.71,0.37,b 1267 | Rh,3,Cl,-1,2.08,0.37,e 1268 | Rh,3,Cl,-1,2.17,0.37,b 1269 | Rh,3,Br,-1,2.27,0.35,e 1270 | Rh,3,N,-3,1.82,0.35,e 1271 | Rh,4,O,-2,2.836,0.422,bs 1272 | Rh,4,F,-1,1.59,0.37,e 1273 | Rh,5,F,-1,1.8,0.37,e 1274 | Rh,9,Br,-1,2.25,0.37,b 1275 | Rh,9,I,-1,2.48,0.37,b 1276 | Rh,9,S,-2,2.15,0.37,b 1277 | Rh,9,Se,-1,2.33,0.37,b 1278 | Rh,9,Te,-2,2.55,0.37,b 1279 | Rh,9,N,-3,1.88,0.37,b 1280 | Rh,9,P,-3,2.29,0.37,b 1281 | Rh,9,As,-3,2.37,0.37,b 1282 | Rh,9,H,-1,1.55,0.37,b 1283 | Ru,2,Se,-2,2.11,0.35,e 1284 | Ru,2,F,-1,1.84,0.35,e 1285 | Ru,3,O,-2,1.77,0.37,o 1286 | Ru,3,O,-2,1.745,0.401,bs 1287 | Ru,3,S,-2,2.2,0.35,e 1288 | Ru,3,F,-1,2.12,0.37,e 1289 | Ru,3,Cl,-1,2.25,0.37,e 1290 | Ru,3,N,-3,1.82,0.35,e 1291 | Ru,4,O,-2,1.833,0.366,bs 1292 | Ru,4,O,-2,1.834,0.37,b 1293 | Ru,4,S,-2,2.21,0.37,e 1294 | Ru,4,F,-1,1.74,0.37,b 1295 | Ru,4,Cl,-1,2.21,0.37,b 1296 | Ru,5,O,-2,1.9,0.37,o 1297 | Ru,5,O,-2,1.894,0.346,bs 1298 | Ru,5,F,-1,1.82,0.37,e 1299 | Ru,5,Cl,-1,2.23,0.35,e 1300 | Ru,6,O,-2,1.87,0.35,e 1301 | Ru,7,O,-2,1.99,0.37,e 1302 | Ru,9,Br,-1,2.26,0.37,b 1303 | Ru,9,I,-1,2.48,0.37,b 1304 | Ru,9,S,-2,2.16,0.37,b 1305 | Ru,9,Se,-2,2.33,0.37,b 1306 | Ru,9,Te,-2,2.54,0.37,b 1307 | Ru,9,N,-3,1.88,0.37,b 1308 | Ru,9,P,-3,2.29,0.37,b 1309 | Ru,9,As,-3,2.36,0.37,b 1310 | Ru,9,H,-1,1.61,0.37,b 1311 | S,2,O,-2,1.74,0.37,e 1312 | S,2,S,-2,2.03,0.37,e 1313 | S,2,N,-2,1.597,0.37,a 1314 | S,2,N,-3,1.682,0.37,a 1315 | S,2,S,2,2.1,0.35,e 1316 | S,4,O,-2,1.644,0.37,a 1317 | S,4,O,-2,1.643,0.399,bs 1318 | S,4,S,-4,2.35,0.37,e 1319 | S,4,F,-1,1.6,0.37,b 1320 | S,4,Cl,-1,2.02,0.37,b 1321 | S,4,N,-3,1.762,0.37,a 1322 | S,6,O,-2,1.624,0.37,a 1323 | S,6,O,-2,1.634,0.399,bs 1324 | S,6,F,-1,1.56,0.37,b 1325 | S,6,Cl,-1,2.03,0.37,b 1326 | S,6,N,-3,1.72,0.37,e 1327 | S,9,Br,-1,2.17,0.37,b 1328 | S,9,I,-1,2.36,0.37,b 1329 | S,9,S,-2,2.07,0.37,b 1330 | S,9,Se,-2,2.21,0.37,b 1331 | S,9,Te,-2,2.45,0.37,b 1332 | S,9,N,-3,1.74,0.37,b 1333 | S,9,P,-3,2.15,0.37,b 1334 | S,9,As,-3,2.25,0.37,b 1335 | S,9,H,-1,1.38,0.37,b 1336 | Sb,3,O,-2,1.885,0.53,bj 1337 | Sb,3,O,-2,1.927,0.446,bg 1338 | Sb,3,O,-2,1.925,0.455,be 1339 | Sb,3,O,-2,1.932,0.435,bs 1340 | Sb,3,O,-2,1.924,0.47,bd 1341 | Sb,3,O,-2,1.955,0.37,an 1342 | Sb,3,S,-2,2.38,0.5,e 1343 | Sb,3,S,-2,2.474,0.37,a 1344 | Sb,3,Se,-2,2.6,0.37,e 1345 | Sb,3,F,-1,1.883,0.37,a 1346 | Sb,3,F,-1,1.9,0.37,b 1347 | Sb,3,Cl,-1,2.35,0.37,b 1348 | Sb,3,Br,-1,2.51,0.37,e 1349 | Sb,3,I,-1,2.76,0.37,e 1350 | Sb,3,N,-3,2.108,0.37,d 1351 | Sb,5,O,-2,1.904,0.43,be 1352 | Sb,5,O,-2,1.892,0.475,bs 1353 | Sb,5,O,-2,1.912,0.37,an 1354 | Sb,5,O,-2,1.908,0.409,aw 1355 | Sb,5,F,-1,1.797,0.37,a 1356 | Sb,5,Cl,-1,2.3,0.37,b 1357 | Sb,5,Br,-1,2.48,0.37,e 1358 | Sb,5,N,-3,1.99,0.35,e 1359 | Sb,9,O,-2,1.934,0.37,an 1360 | Sb,9,S,-2,2.45,0.37,b 1361 | Sb,9,Se,-2,2.57,0.37,b 1362 | Sb,9,Te,-2,2.78,0.37,b 1363 | Sb,9,Br,-1,2.5,0.37,b 1364 | Sb,9,I,-1,2.72,0.37,b 1365 | Sb,9,N,-3,2.12,0.37,b 1366 | Sb,9,P,-3,2.52,0.37,b 1367 | Sb,9,As,-3,2.6,0.37,b 1368 | Sb,9,H,-1,2.77,0.37,b 1369 | Sc,3,O,-2,1.849,0.37,a 1370 | Sc,3,O,-2,1.78,0.452,bs 1371 | Sc,3,O,-2,1.877,0.35,o 1372 | Sc,3,S,-2,2.321,0.37,a 1373 | Sc,3,Se,-2,2.44,0.37,b 1374 | Sc,3,Te,-2,2.64,0.37,b 1375 | Sc,3,F,-1,1.76,0.37,b 1376 | Sc,3,Cl,-1,2.36,0.37,e 1377 | Sc,3,Cl,-1,2.23,0.37,b 1378 | Sc,3,Br,-1,2.38,0.37,b 1379 | Sc,3,I,-1,2.59,0.37,b 1380 | Sc,3,N,-3,1.98,0.37,b 1381 | Sc,3,P,-3,2.4,0.37,b 1382 | Sc,3,As,-3,2.48,0.37,b 1383 | Sc,3,H,-1,1.68,0.37,b 1384 | Se,2,S,-2,2.21,0.37,e 1385 | Se,2,Se,-2,2.33,0.37,e 1386 | Se,4,O,-2,1.811,0.37,a 1387 | Se,4,O,-2,1.805,0.401,bs 1388 | Se,4,F,-1,1.73,0.37,b 1389 | Se,4,Cl,-1,2.22,0.37,b 1390 | Se,4,Br,-1,2.43,0.37,e 1391 | Se,6,O,-2,1.788,0.37,a 1392 | Se,6,O,-2,1.797,0.399,bs 1393 | Se,6,F,-1,1.69,0.37,b 1394 | Se,6,Cl,-1,2.16,0.37,b 1395 | Se,6,N,-3,1.9,0.35,e 1396 | Se,9,Br,-1,2.33,0.37,b 1397 | Se,9,I,-1,2.54,0.37,b 1398 | Se,9,S,-2,2.25,0.37,b 1399 | Se,9,Se,-2,2.36,0.37,b 1400 | Se,9,Te,-2,2.55,0.37,b 1401 | Se,9,P,-3,2.34,0.37,b 1402 | Se,9,As,-3,2.42,0.37,b 1403 | Se,9,H,-1,1.54,0.37,b 1404 | Si,4,O,-2,1.624,0.37,b 1405 | Si,4,O,-2,1.622,0.37,au 1406 | Si,4,O,-2,1.64,0.37,a 1407 | Si,4,O,-2,1.624,0.389,bs 1408 | Si,4,S,-2,2.126,0.37,a 1409 | Si,4,Se,-2,2.26,0.37,b 1410 | Si,4,Te,-2,2.49,0.37,b 1411 | Si,4,F,-1,1.58,0.37,b 1412 | Si,4,Cl,-1,2.03,0.37,b 1413 | Si,4,Br,-1,2.2,0.37,b 1414 | Si,4,I,-1,2.41,0.37,b 1415 | Si,4,C,-4,1.883,0.37,a 1416 | Si,4,N,-3,1.724,0.37,a 1417 | Si,4,N,-3,1.77,0.37,b 1418 | Si,4,P,-3,2.23,0.37,b 1419 | Si,4,As,-3,2.31,0.37,b 1420 | Si,4,H,-1,1.47,0.37,b 1421 | Sm,2,O,-2,2.116,0.37,ai 1422 | Sm,2,O,-2,2.126,0.37,al 1423 | Sm,2,N,-3,2.267,0.37,al 1424 | Sm,3,O,-2,2.088,0.37,b 1425 | Sm,3,O,-2,2.049,0.404,bs 1426 | Sm,3,O,-2,2.063,0.37,ae 1427 | Sm,3,O,-2,2.055,0.37,ai 1428 | Sm,3,S,-2,2.55,0.37,b 1429 | Sm,3,S,-2,2.538,0.37,al 1430 | Sm,3,Se,-2,2.67,0.37,b 1431 | Sm,3,Te,-2,2.86,0.37,b 1432 | Sm,3,F,-1,1.94,0.4,p 1433 | Sm,3,F,-1,2,0.37,e 1434 | Sm,3,Cl,-1,2.466,0.37,b 1435 | Sm,3,Cl,-1,2.481,0.37,al 1436 | Sm,3,Cl,-1,2.43,0.4,p 1437 | Sm,3,Br,-1,2.66,0.37,b 1438 | Sm,3,Br,-1,2.58,0.4,p 1439 | Sm,3,I,-1,2.84,0.37,b 1440 | Sm,3,I,-1,2.8,0.4,p 1441 | Sm,3,N,-3,2.171,0.37,ah 1442 | Sm,3,N,-3,2.24,0.37,b 1443 | Sm,3,P,-3,2.63,0.37,b 1444 | Sm,3,As,-3,2.7,0.37,b 1445 | Sm,3,H,-1,1.96,0.37,b 1446 | Sn,2,O,-2,1.849,0.5,bd 1447 | Sn,2,O,-2,1.859,0.55,bh 1448 | Sn,2,O,-2,1.91,0.451,bs 1449 | Sn,2,O,-2,1.984,0.37,b 1450 | Sn,2,O,-2,1.956,0.37,bn 1451 | Sn,2,S,-2,2.35,0.5,e 1452 | Sn,2,S,-2,2.423,0.37,bn 1453 | Sn,2,Se,-2,2.476,0.37,bn 1454 | Sn,2,Te,-2,2.747,0.37,bn 1455 | Sn,2,F,-1,1.925,0.37,a 1456 | Sn,2,F,-1,1.869,0.37,bn 1457 | Sn,2,Cl,-1,2.335,0.43,bi 1458 | Sn,2,Cl,-1,2.33,0.37,bn 1459 | Sn,2,Cl,-1,2.36,0.37,b 1460 | Sn,2,Br,-1,2.5,0.37,bn 1461 | Sn,2,I,-1,2.752,0.37,bn 1462 | Sn,2,N,-3,2.046,0.37,bn 1463 | Sn,2,P,-3,2.488,0.37,bn 1464 | Sn,2,As,-3,2.585,0.37,bn 1465 | Sn,2,C,-4,2.077,0.37,bn 1466 | Sn,4,O,-2,1.905,0.37,a 1467 | Sn,4,O,-2,1.946,0.274,bs 1468 | Sn,4,S,-2,2.399,0.37,a 1469 | Sn,4,S,-2,2.393,0.37,bn 1470 | Sn,4,Se,-2,2.524,0.37,bn 1471 | Sn,4,F,-1,1.843,0.37,a 1472 | Sn,4,F,-1,1.802,0.37,bn 1473 | Sn,4,Cl,-1,2.276,0.37,a 1474 | Sn,4,Br,-1,2.444,0.37,bn 1475 | Sn,4,I,-1,2.7,0.37,bn 1476 | Sn,4,N,-3,2.024,0.37,bn 1477 | Sn,9,Br,-1,2.55,0.37,b 1478 | Sn,9,I,-1,2.76,0.37,b 1479 | Sn,9,S,-2,2.39,0.37,aa 1480 | Sn,9,S,-2,2.45,0.37,b 1481 | Sn,9,Se,-2,2.59,0.37,b 1482 | Sn,9,Te,-2,2.76,0.37,b 1483 | Sn,9,N,-3,2.06,0.37,aa 1484 | Sn,9,N,-3,2.14,0.37,b 1485 | Sn,9,P,-3,2.45,0.37,b 1486 | Sn,9,As,-3,2.62,0.37,b 1487 | Sn,9,H,-1,1.85,0.37,b 1488 | Sr,2,O,-2,2.118,0.37,a 1489 | Sr,2,O,-2,1.958,0.479,bs 1490 | Sr,2,S,-2,2.59,0.37,b 1491 | Sr,2,S,-2,2.65,0.37,e 1492 | Sr,2,Se,-2,2.72,0.37,b 1493 | Sr,2,Te,-2,2.87,0.37,b 1494 | Sr,2,Te,-2,2.06,0.37,e 1495 | Sr,2,F,-1,2.019,0.37,b 1496 | Sr,2,Cl,-1,2.51,0.37,b 1497 | Sr,2,Br,-1,2.68,0.37,b 1498 | Sr,2,I,-1,2.88,0.37,b 1499 | Sr,2,N,-3,2.23,0.37,b 1500 | Sr,2,P,-3,2.67,0.37,b 1501 | Sr,2,As,-3,2.76,0.37,b 1502 | Sr,2,H,-1,2.01,0.37,b 1503 | Ta,4,O,-2,2.29,0.37,e 1504 | Ta,5,O,-2,1.92,0.37,a 1505 | Ta,5,O,-2,1.916,0.343,bs 1506 | Ta,5,S,-2,2.47,0.37,e 1507 | Ta,5,F,-1,1.88,0.37,b 1508 | Ta,5,Cl,-1,2.3,0.37,b 1509 | Ta,9,Br,-1,2.45,0.37,b 1510 | Ta,9,I,-1,2.66,0.37,b 1511 | Ta,9,S,-2,2.39,0.37,b 1512 | Ta,9,Se,-2,2.51,0.37,b 1513 | Ta,9,Te,-2,2.7,0.37,b 1514 | Ta,9,N,-3,2.01,0.37,b 1515 | Ta,9,P,-3,2.47,0.37,b 1516 | Ta,9,As,-3,2.55,0.37,b 1517 | Ta,9,H,-1,1.76,0.37,b 1518 | Tb,3,O,-2,2.032,0.37,a 1519 | Tb,3,O,-2,2.049,0.37,b 1520 | Tb,3,O,-2,2.02,0.379,bs 1521 | Tb,3,O,-2,2.013,0.37,ae 1522 | Tb,3,S,-2,2.51,0.37,b 1523 | Tb,3,S,-2,2.498,0.37,al 1524 | Tb,3,Se,-2,2.63,0.37,b 1525 | Tb,3,Te,-2,2.82,0.37,b 1526 | Tb,3,F,-1,1.936,0.37,b 1527 | Tb,3,F,-1,1.9,0.4,p 1528 | Tb,3,Cl,-1,2.427,0.37,b 1529 | Tb,3,Cl,-1,2.437,0.37,al 1530 | Tb,3,Cl,-1,2.39,0.4,p 1531 | Tb,3,Br,-1,2.58,0.37,b 1532 | Tb,3,Br,-1,2.54,0.4,p 1533 | Tb,3,I,-1,2.8,0.37,b 1534 | Tb,3,I,-1,2.77,0.4,p 1535 | Tb,3,N,-3,2.13,0.37,ah 1536 | Tb,3,N,-3,2.2,0.37,b 1537 | Tb,3,P,-3,2.59,0.37,b 1538 | Tb,3,As,-3,2.66,0.37,b 1539 | Tb,3,H,-1,1.91,0.37,b 1540 | Tb,4,O,-2,2.018,0.395,bs 1541 | Tc,3,O,-2,1.768,0.37,as 1542 | Tc,4,O,-2,1.841,0.37,as 1543 | Tc,4,F,-1,1.88,0.4,p 1544 | Tc,4,Cl,-1,2.21,0.37,e 1545 | Tc,5,O,-2,1.859,0.37,as 1546 | Tc,5,O,-2,1.87,0.37,as 1547 | Tc,6,O,-2,1.955,0.37,as 1548 | Tc,7,O,-2,1.909,0.37,as 1549 | Tc,7,O,-2,1.915,0.375,bs 1550 | Te,4,O,-2,1.955,0.44,bd 1551 | Te,4,O,-2,1.96,0.389,bs 1552 | Te,4,O,-2,1.96,0.41,bk 1553 | Te,4,O,-2,1.977,0.37,a 1554 | Te,4,S,-2,2.44,0.37,e 1555 | Te,4,F,-1,1.87,0.37,b 1556 | Te,4,Cl,-1,2.312,0.56,bk 1557 | Te,4,Cl,-1,2.37,0.37,b 1558 | Te,4,Br,-1,2.55,0.37,e 1559 | Te,4,I,-1,2.782,0.37,bp 1560 | Te,6,O,-2,1.917,0.37,a 1561 | Te,6,O,-2,1.922,0.387,bs 1562 | Te,6,O,-2,1.921,0.56,bk 1563 | Te,6,F,-1,1.82,0.37,b 1564 | Te,6,Cl,-1,2.3,0.37,b 1565 | Te,9,Br,-1,2.53,0.37,b 1566 | Te,9,I,-1,2.76,0.37,b 1567 | Te,9,S,-2,2.45,0.37,b 1568 | Te,9,Se,-2,2.53,0.37,b 1569 | Te,9,Te,-2,2.76,0.37,b 1570 | Te,9,N,-3,2.12,0.37,b 1571 | Te,9,P,-3,2.52,0.37,b 1572 | Te,9,As,-3,2.6,0.37,b 1573 | Te,9,H,-1,1.83,0.37,b 1574 | Th,4,O,-2,2.167,0.37,b 1575 | Th,4,O,-2,2.117,0.42,bs 1576 | Th,4,O,-2,2.18,0.35,p 1577 | Th,4,S,-2,2.64,0.37,b 1578 | Th,4,Se,-2,2.76,0.37,b 1579 | Th,4,Te,-2,2.94,0.37,b 1580 | Th,4,F,-1,2.068,0.37,a 1581 | Th,4,F,-1,2.05,0.4,p 1582 | Th,4,Cl,-1,2.55,0.37,b 1583 | Th,4,Cl,-1,2.52,0.4,p 1584 | Th,4,Br,-1,2.71,0.37,b 1585 | Th,4,Br,-1,2.68,0.4,p 1586 | Th,4,I,-1,2.93,0.37,b 1587 | Th,4,I,-1,2.92,0.4,p 1588 | Th,4,I,-1,2.96,0.37,e 1589 | Th,4,N,-3,2.34,0.37,b 1590 | Th,4,P,-3,2.73,0.37,b 1591 | Th,4,As,-3,2.8,0.37,b 1592 | Th,4,H,-1,2.07,0.37,b 1593 | Ti,2,F,-1,2.15,0.37,e 1594 | Ti,2,Cl,-1,2.31,0.37,e 1595 | Ti,2,Br,-1,2.49,0.37,e 1596 | Ti,3,O,-2,1.654,0.545,bs 1597 | Ti,3,O,-2,1.791,0.37,b 1598 | Ti,3,S,-2,2.11,0.37,e 1599 | Ti,3,F,-1,1.723,0.37,b 1600 | Ti,3,Cl,-1,2.22,0.37,e 1601 | Ti,3,Cl,-1,2.17,0.37,b 1602 | Ti,3,I,-1,2.52,0.37,e 1603 | Ti,4,O,-2,1.815,0.37,a 1604 | Ti,4,O,-2,1.819,0.342,bs 1605 | Ti,4,O,-2,1.78,0.43,o 1606 | Ti,4,S,-2,2.29,0.37,e 1607 | Ti,4,F,-1,1.76,0.37,b 1608 | Ti,4,Cl,-1,2.19,0.37,b 1609 | Ti,4,Br,-1,2.36,0.37,e 1610 | Ti,9,O,-2,1.79,0.37,k 1611 | Ti,9,Cl,-1,2.184,0.37,k 1612 | Ti,9,Br,-1,2.32,0.37,b 1613 | Ti,9,I,-1,2.54,0.37,b 1614 | Ti,9,S,-2,2.24,0.37,b 1615 | Ti,9,Se,-2,2.38,0.37,b 1616 | Ti,9,Te,-2,2.6,0.37,b 1617 | Ti,9,N,-3,1.93,0.37,b 1618 | Ti,9,N,-3,1.906,0.37,k 1619 | Ti,9,P,-3,2.36,0.37,b 1620 | Ti,9,As,-3,2.42,0.37,b 1621 | Ti,9,H,-1,1.61,0.37,b 1622 | Tl,1,O,-2,2.124,0.37,a 1623 | Tl,1,O,-2,2.063,0.422,bs 1624 | Tl,1,O,-2,2.172,0.37,b 1625 | Tl,1,O,-2,2.162,0.37,bm 1626 | Tl,1,O,-2,1.927,0.5,af 1627 | Tl,1,S,-2,2.545,0.37,a 1628 | Tl,1,F,-1,2.15,0.37,b 1629 | Tl,1,Cl,-1,2.56,0.37,b 1630 | Tl,1,Cl,-1,2.61,0.37,e 1631 | Tl,1,Br,-1,2.69,0.37,e 1632 | Tl,1,I,-1,2.822,0.37,a 1633 | Tl,1,N,-3,2.286,0.37,bm 1634 | Tl,3,O,-2,2.003,0.37,b 1635 | Tl,3,O,-2,1.874,0.504,bs 1636 | Tl,3,O,-2,2.162,0.37,bm 1637 | Tl,3,F,-1,1.88,0.37,b 1638 | Tl,3,Cl,-1,2.32,0.37,b 1639 | Tl,3,Br,-1,2.65,0.35,e 1640 | Tl,3,N,-3,2.014,0.37,bm 1641 | Tl,9,Br,-1,2.7,0.37,b 1642 | Tl,9,I,-1,2.91,0.37,b 1643 | Tl,9,S,-2,2.63,0.37,b 1644 | Tl,9,Se,-2,2.7,0.37,b 1645 | Tl,9,Te,-2,2.93,0.37,b 1646 | Tl,9,N,-3,2.29,0.37,b 1647 | Tl,9,P,-3,2.71,0.37,b 1648 | Tl,9,As,-3,2.79,0.37,b 1649 | Tl,9,H,-1,2.05,0.37,b 1650 | Tm,3,O,-2,2,0.37,b 1651 | Tm,3,O,-2,1.997,0.381,bs 1652 | Tm,3,O,-2,1.968,0.37,ae 1653 | Tm,3,S,-2,2.45,0.37,b 1654 | Tm,3,Se,-2,2.58,0.37,b 1655 | Tm,3,Te,-2,2.77,0.37,b 1656 | Tm,3,F,-1,1.842,0.37,b 1657 | Tm,3,F,-1,1.86,0.4,p 1658 | Tm,3,F,-1,1.91,0.37,e 1659 | Tm,3,Cl,-1,2.38,0.37,b 1660 | Tm,3,Cl,-1,2.381,0.37,al 1661 | Tm,3,Cl,-1,2.35,0.4,p 1662 | Tm,3,Br,-1,2.53,0.37,b 1663 | Tm,3,Br,-1,2.5,0.4,p 1664 | Tm,3,I,-1,2.74,0.37,b 1665 | Tm,3,I,-1,2.74,0.4,p 1666 | Tm,3,N,-3,2.14,0.37,b 1667 | Tm,3,P,-3,2.53,0.37,b 1668 | Tm,3,As,-3,2.62,0.37,b 1669 | Tm,3,H,-1,1.85,0.37,b 1670 | U,2,O,-2,2.08,0.37,e 1671 | U,3,S,-2,2.54,0.37,e 1672 | U,3,F,-1,2.02,0.4,p 1673 | U,3,F,-1,2.09,0.37,e 1674 | U,3,Cl,-1,2.49,0.4,p 1675 | U,3,Br,-1,2.64,0.4,p 1676 | U,3,I,-1,2.87,0.4,p 1677 | U,4,O,-2,2.112,0.37,b 1678 | U,4,O,-2,2.1,0.373,bs 1679 | U,4,O,-2,2.13,0.35,p 1680 | U,4,S,-2,2.55,0.37,e 1681 | U,4,F,-1,2.038,0.37,a 1682 | U,4,F,-1,2.034,0.37,b 1683 | U,4,F,-1,2,0.4,p 1684 | U,4,Cl,-1,2.47,0.4,p 1685 | U,4,Br,-1,2.6,0.4,p 1686 | U,4,Br,-1,2.61,0.37,e 1687 | U,4,I,-1,2.88,0.37,e 1688 | U,4,N,-3,2.18,0.37,e 1689 | U,5,O,-2,2.075,0.37,b 1690 | U,5,O,-2,2.009,0.66,bs 1691 | U,5,O,-2,2.1,0.35,p 1692 | U,5,F,-1,1.966,0.37,b 1693 | U,5,F,-1,1.99,0.4,p 1694 | U,5,Cl,-1,2.46,0.37,b 1695 | U,5,Cl,-1,2.43,0.4,p 1696 | U,5,Br,-1,2.7,0.35,e 1697 | U,6,O,-2,2.051,0.519,r 1698 | U,6,O,-2,2.046,0.473,bs 1699 | U,6,O,-2,2.045,0.519,bo 1700 | U,6,O,-2,2.075,0.37,a 1701 | U,6,O,-2,2.08,0.35,p 1702 | U,6,F,-1,1.98,0.4,p 1703 | U,6,Cl,-1,2.42,0.4,p 1704 | U,6,N,-3,1.93,0.35,e 1705 | U,9,Br,-1,2.63,0.37,b 1706 | U,9,I,-1,2.84,0.37,b 1707 | U,9,S,-2,2.56,0.37,b 1708 | U,9,Se,-2,2.7,0.37,b 1709 | U,9,Te,-2,2.86,0.37,b 1710 | U,9,N,-3,2.24,0.37,b 1711 | U,9,P,-3,2.64,0.37,b 1712 | U,9,As,-3,2.72,0.37,b 1713 | U,9,H,-1,1.97,0.37,b 1714 | V,1,O,-2,1.88,0.37,e 1715 | V,1,Cl,-1,2,0.35,e 1716 | V,2,O,-2,1.7,0.37,e 1717 | V,2,S,-2,2.11,0.37,e 1718 | V,2,F,-1,2.16,0.37,e 1719 | V,2,Cl,-1,2.44,0.37,e 1720 | V,3,O,-2,1.743,0.37,a 1721 | V,3,O,-2,1.718,0.412,bs 1722 | V,3,O,-2,1.749,0.37,j 1723 | V,3,S,-2,2.17,0.37,e 1724 | V,3,S,-2,2.185,0.37,j 1725 | V,3,F,-1,1.702,0.37,b 1726 | V,3,Cl,-1,2.19,0.37,b 1727 | V,3,Br,-1,2.33,0.35,e 1728 | V,3,N,-3,1.813,0.37,j 1729 | V,3,N,-3,1.84,0.35,e 1730 | V,4,O,-2,1.784,0.37,a 1731 | V,4,O,-2,1.776,0.364,bs 1732 | V,4,O,-2,1.78,0.37,j 1733 | V,4,O,-2,1.735,0.37,j 1734 | V,4,S,-2,2.226,0.37,j 1735 | V,4,S,-2,2.181,0.37,j 1736 | V,4,S,-2,2.24,0.37,e 1737 | V,4,F,-1,1.7,0.37,b 1738 | V,4,Cl,-1,2.16,0.37,b 1739 | V,4,N,-3,1.875,0.37,j 1740 | V,5,O,-2,1.803,0.37,a 1741 | V,5,O,-2,1.799,0.388,bs 1742 | V,5,O,-2,1.799,0.37,x 1743 | V,5,S,-2,2.25,0.37,e 1744 | V,5,F,-1,1.7,0.37,e 1745 | V,5,Cl,-1,2.16,0.37,b 1746 | V,9,O,-2,1.788,0.32,ag 1747 | V,9,O,-2,1.81,0.34,o 1748 | V,9,Br,-1,2.3,0.37,b 1749 | V,9,I,-1,2.51,0.37,b 1750 | V,9,S,-2,2.23,0.37,b 1751 | V,9,Se,-2,2.33,0.37,b 1752 | V,9,Te,-2,2.57,0.37,b 1753 | V,9,N,-3,1.86,0.37,b 1754 | V,9,P,-3,2.31,0.37,b 1755 | V,9,As,-3,2.39,0.37,b 1756 | V,9,H,-1,1.58,0.37,b 1757 | W,4,O,-2,1.851,0.37,aj 1758 | W,5,O,-2,1.881,0.37,aj 1759 | W,5,O,-2,1.848,0.553,bs 1760 | W,6,O,-2,1.917,0.37,a 1761 | W,6,O,-2,1.909,0.339,bs 1762 | W,6,O,-2,1.916,0.41,x 1763 | W,6,O,-2,1.921,0.37,b 1764 | W,6,O,-2,1.906,0.37,aj 1765 | W,6,F,-1,1.83,0.37,b 1766 | W,6,Cl,-1,2.27,0.37,b 1767 | W,9,O,-2,1.896,0.28,aj 1768 | W,9,Br,-1,2.45,0.37,b 1769 | W,9,I,-1,2.66,0.37,b 1770 | W,9,S,-2,2.39,0.37,b 1771 | W,9,Se,-2,2.51,0.37,b 1772 | W,9,Te,-2,2.71,0.37,b 1773 | W,9,N,-3,2.06,0.37,b 1774 | W,9,P,-3,2.46,0.37,b 1775 | W,9,As,-3,2.54,0.37,b 1776 | W,9,H,-1,1.76,0.37,b 1777 | Xe,2,O,-2,2.05,0.35,e 1778 | Xe,2,F,-1,2.02,0.37,e 1779 | Xe,4,F,-1,1.93,0.37,e 1780 | Xe,6,O,-2,2,0.37,e 1781 | Xe,6,F,-1,1.89,0.37,e 1782 | Xe,8,O,-2,1.94,0.37,e 1783 | Y,3,O,-2,2.028,0.35,bj 1784 | Y,3,O,-2,1.978,0.407,bs 1785 | Y,3,O,-2,2.019,0.37,a 1786 | Y,3,O,-2,2.014,0.37,b 1787 | Y,3,S,-2,2.48,0.37,b 1788 | Y,3,Se,-2,2.61,0.37,b 1789 | Y,3,Te,-2,2.8,0.37,b 1790 | Y,3,F,-1,1.904,0.37,b 1791 | Y,3,F,-1,1.87,0.37,e 1792 | Y,3,Cl,-1,2.4,0.37,b 1793 | Y,3,Br,-1,2.55,0.37,b 1794 | Y,3,I,-1,2.77,0.37,b 1795 | Y,3,N,-3,2.17,0.37,b 1796 | Y,3,P,-3,2.57,0.37,b 1797 | Y,3,As,-3,2.64,0.37,b 1798 | Y,3,H,-1,1.86,0.37,b 1799 | Yb,2,O,-2,1.989,0.37,al 1800 | Yb,2,N,-3,2.092,0.37,al 1801 | Yb,3,O,-2,1.965,0.37,a 1802 | Yb,3,O,-2,1.969,0.373,bs 1803 | Yb,3,O,-2,1.985,0.37,b 1804 | Yb,3,O,-2,1.954,0.37,ae 1805 | Yb,3,S,-2,2.43,0.37,b 1806 | Yb,3,Se,-2,2.56,0.37,b 1807 | Yb,3,Te,-2,2.76,0.37,b 1808 | Yb,3,F,-1,1.875,0.37,b 1809 | Yb,3,F,-1,1.85,0.4,p 1810 | Yb,3,F,-1,1.9,0.37,e 1811 | Yb,3,Cl,-1,2.371,0.37,b 1812 | Yb,3,Cl,-1,2.376,0.37,al 1813 | Yb,3,Cl,-1,2.34,0.4,p 1814 | Yb,3,Br,-1,2.451,0.37,b 1815 | Yb,3,Br,-1,2.49,0.4,p 1816 | Yb,3,I,-1,2.72,0.37,b 1817 | Yb,3,I,-1,2.74,0.4,p 1818 | Yb,3,N,-3,2.064,0.37,ah 1819 | Yb,3,N,-3,2.12,0.37,b 1820 | Yb,3,P,-3,2.53,0.37,b 1821 | Yb,3,As,-3,2.59,0.37,b 1822 | Yb,3,H,-1,1.82,0.37,b 1823 | Zn,2,O,-2,1.704,0.37,a 1824 | Zn,2,O,-2,1.684,0.383,bs 1825 | Zn,2,O,-2,1.675,0.39,o 1826 | Zn,2,S,-2,2.09,0.37,b 1827 | Zn,2,Se,-2,2.22,0.37,b 1828 | Zn,2,Te,-2,2.45,0.37,b 1829 | Zn,2,F,-1,1.62,0.37,b 1830 | Zn,2,F,-1,1.67,0.37,e 1831 | Zn,2,Cl,-1,2.01,0.37,b 1832 | Zn,2,Br,-1,2.15,0.37,b 1833 | Zn,2,I,-1,2.36,0.37,b 1834 | Zn,2,N,-3,1.77,0.37,b 1835 | Zn,2,P,-3,2.15,0.37,b 1836 | Zn,2,As,-3,2.24,0.37,b 1837 | Zn,2,H,-1,1.42,0.37,b 1838 | Zr,2,O,-2,2.34,0.37,e 1839 | Zr,2,F,-1,2.24,0.37,e 1840 | Zr,2,Cl,-1,2.58,0.37,e 1841 | Zr,4,O,-2,1.928,0.37,a 1842 | Zr,4,O,-2,1.913,0.406,bs 1843 | Zr,4,O,-2,1.937,0.37,b 1844 | Zr,4,S,-2,2.41,0.37,b 1845 | Zr,4,Se,-2,2.53,0.37,b 1846 | Zr,4,Te,-2,2.67,0.37,b 1847 | Zr,4,F,-1,1.846,0.37,a 1848 | Zr,4,F,-1,1.854,0.37,b 1849 | Zr,4,Cl,-1,2.33,0.37,b 1850 | Zr,4,Br,-1,2.48,0.37,b 1851 | Zr,4,I,-1,2.69,0.37,b 1852 | Zr,4,N,-3,2.11,0.37,b 1853 | Zr,4,N,-3,2.15,0.37,e 1854 | Zr,4,P,-3,2.52,0.37,b 1855 | Zr,4,As,-3,2.57,0.37,b 1856 | Zr,4,H,-1,1.79,0.37,b 1857 | -------------------------------------------------------------------------------- /MTD_functions.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | """ 3 | Created on Thu Sep 6 19:51:52 2018 4 | 5 | @author: Yongjin 6 | """ 7 | 8 | from pymatgen.io.vasp.outputs import Vasprun, Poscar 9 | from pymatgen.core.periodic_table import Element 10 | #from pymatgen.electronic_structure.core import Spin 11 | #from pymatgen.core.structure import Structure 12 | from pymatgen import Structure 13 | from pymatgen.util.coord import pbc_shortest_vectors, get_angle 14 | from math import log10, floor 15 | import os 16 | import sys 17 | import re 18 | import numpy as np 19 | import pandas as pd 20 | from pymatgen.analysis.bond_valence import calculate_bv_sum, calculate_bv_sum_unordered, BVAnalyzer 21 | from pymatgen.analysis.ewald import EwaldSummation 22 | 23 | bv_analyzer=BVAnalyzer(max_radius=4) 24 | 25 | 26 | ######################################################################### 27 | 28 | def convert_site_index(label2site_index,str_atom): 29 | """ 30 | input: label2site_index -- dictionary defined in script 31 | str_atom -- str, atom label like Fe1, or could be user index. 32 | output: pmg_site_index -- int, pymatgen index, starting from 0 33 | User index starts from 1, while python site index starts from 0. 34 | Based on the format, this function returns the pymatgen index 35 | """ 36 | if str_atom.isnumeric(): 37 | # if is numeric, python index is -1 from user index. 38 | # user index starts from 1, python index from 0 39 | pmg_site_index=int(str_atom)-1 40 | else: 41 | pmg_site_index=label2site_index[str_atom] 42 | return pmg_site_index 43 | 44 | # def GII_calculation(pmg_struct): 45 | # """ 46 | # input: pmg_struct: pymatgen structure 47 | # output: GII calculation 48 | # """ 49 | 50 | 51 | # return GII_val 52 | 53 | 54 | def Bond_angle(pmg_struct, label2site_index, atom1_label,atom2_label,atom3_label): 55 | ''' 56 | input: atom1_label, atom2_label, atom3_label -- str, Ex) Fe5, O1, etc. 57 | label2site_index -- dictionary defined in script 58 | pmg_struct -- pymatgen structure 59 | output: angle -- float, Angle of (atom1-atom2-atom3) will be calculated. 60 | Angle is calculated by using shortest vector of (atom1-atom2) and 61 | (atom3-atom2) within periodic boundary condition. 62 | ''' 63 | atom1_pmg_index=convert_site_index(label2site_index, atom1_label) 64 | atom2_pmg_index=convert_site_index(label2site_index, atom2_label) 65 | atom3_pmg_index=convert_site_index(label2site_index, atom3_label) 66 | 67 | # Get fractional coordinates for each atoms 68 | atom1_fcoords=pmg_struct.sites[atom1_pmg_index].frac_coords 69 | atom2_fcoords=pmg_struct.sites[atom2_pmg_index].frac_coords 70 | atom3_fcoords=pmg_struct.sites[atom3_pmg_index].frac_coords 71 | # pbc_shortest_vector from atom2 to atom1 72 | vector1=pbc_shortest_vectors(pmg_struct.lattice,atom2_fcoords,atom1_fcoords) 73 | # pbc_shortest_vector from atom2 to atom3 74 | vector2=pbc_shortest_vectors(pmg_struct.lattice,atom2_fcoords,atom3_fcoords) 75 | 76 | # angle betseen two vectors 77 | # pbc_shortest_vector can digest set of sites, 78 | #but here we only use one 1 site to get angle. 79 | angle=get_angle(vector1[0][0],vector2[0][0]) 80 | return angle 81 | 82 | def Bond_length(pmg_struct, label2site_index, atom1_label,atom2_label): 83 | ''' 84 | input: atom1_label, atom2_label -- str, Ex) Fe5, O1, 1, 8 etc. 85 | label2site_index -- dictionary defined in script 86 | pmg_struct -- pymatgen structure 87 | output: bondlength -- float, bond length of (atom1-atom2) will be calculated. 88 | ''' 89 | atom1_pmg_index=convert_site_index(label2site_index, atom1_label) 90 | atom2_pmg_index=convert_site_index(label2site_index, atom2_label) 91 | bondlength=pmg_struct.get_distance(atom1_pmg_index,atom2_pmg_index) 92 | return bondlength 93 | 94 | def ave(numbers): 95 | return float(sum(numbers)) / max(len(numbers), 1) 96 | 97 | def print_format(number): 98 | if abs(number)==0: 99 | str_form=format(number,'-.5g') 100 | elif floor(log10(abs(number)))>=4: 101 | str_form=format(number,'.3E') 102 | elif floor(log10(abs(number)))<=-1 and floor(log10(abs(number)))>=-3: 103 | str_form=format(number,'-5.5f') 104 | elif floor(log10(abs(number)))<-3: 105 | str_form=format(number,'.3E') 106 | else: 107 | str_form=format(number,'-.5g') 108 | return str_form 109 | 110 | def Calc_Ewald(pmg_struct, formal_val=[]): 111 | """ 112 | input: pmg_struct: pymatgen structure 113 | formal_val: list - list of valence for each atom 114 | 115 | TBD: use input formal valence list to decorate the structure 116 | """ 117 | # GET valence list 118 | if len(formal_val)==0: 119 | bv_analyzer=BVAnalyzer(max_radius=4) #max_radius default is 4 120 | formal_val=bv_analyzer.get_valences(pmg_struct) 121 | 122 | # default for cutoff is set to None 123 | real_cutoff = None 124 | rec_cutoff = None 125 | 126 | # Oxidation states are decorated automatically. 127 | decorated_struct = bv_analyzer.get_oxi_state_decorated_structure(pmg_struct) 128 | NUM_sites=pmg_struct.num_sites 129 | 130 | # Per atom 131 | ewald_per_atom=1/NUM_sites*EwaldSummation(decorated_struct, 132 | real_space_cut=real_cutoff, recip_space_cut=rec_cutoff).total_energy 133 | return ewald_per_atom 134 | 135 | 136 | #################################################################### 137 | ##### GII calculation functions: Modified from Nick's version ###### 138 | #################################################################### 139 | 140 | # Read Bond valence dataset 141 | fileDir = os.path.dirname(os.path.realpath(sys.argv[0])) 142 | bv_data = pd.read_csv(os.path.join(fileDir,"Bond_valences2016.csv")) 143 | # Use element names and valences to lookup bond valence 144 | def get_bv_params(cation, anion, cat_val, an_val): 145 | bond_val_list = bv_data[(bv_data['Atom1'] == cation) & (bv_data['Atom1_valence'] == cat_val)\ 146 | & (bv_data['Atom2'] == anion) & (bv_data['Atom2_valence'] == an_val)] 147 | return bond_val_list.iloc[0] # If multiple values exist, take first one 148 | 149 | def gii_compute(pmg_struct, formal_val=[]): 150 | """ 151 | input: formal_val: list - list of valence for each atom 152 | """ 153 | # Define length cutoff 154 | cutoff = 3.5 155 | 156 | # GET valence list 157 | if len(formal_val)==0: 158 | # bv_analyzer=BVAnalyzer(max_radius=4) #max_radius default is 4 159 | formal_val=bv_analyzer.get_valences(pmg_struct) 160 | 161 | # loop for every site pair 162 | bv_diffs=[] 163 | for i,i_site in enumerate(pmg_struct.sites): 164 | bv_atom=0 165 | for j,j_site in enumerate(pmg_struct.sites): 166 | site_distance=pmg_struct.get_distance(i,j) 167 | #conditions: exclude itself, only pairs within cufoff range, and only cation-anion pairs 168 | if site_distance > 0 \ 169 | and site_distance <=cutoff \ 170 | and formal_val[i]*formal_val[j] < 0: 171 | params_df=bv_data[(bv_data['Atom1'] == str(i_site.specie)) & (bv_data['Atom1_valence'] == formal_val[i])\ 172 | & (bv_data['Atom2'] == str(j_site.specie)) & (bv_data['Atom2_valence'] == formal_val[j])] 173 | # I ignore the case of not having matched item 174 | # Possible alternative can be made by adopting value from slightly different formal valence 175 | if params_df.empty: 176 | bv_atom += 0 177 | else: 178 | params=params_df.iloc[0] 179 | bv_atom += np.exp((params['Ro']- site_distance)/params['B']) 180 | if bv_atom != 0: 181 | bv_diffs.append(np.power(formal_val[i] - bv_atom, 2)) 182 | GII_val = np.sqrt(np.sum(bv_diffs)/pmg_struct.composition.num_atoms) 183 | return GII_val 184 | 185 | 186 | 187 | 188 | 189 | # A function to calculate a generalized Goldschmidt tolerance factor for perovskites and RP phases 190 | def calc_tol_factor(ion_list, valence_list, rp=0): 191 | if len(ion_list) > 4 or len(ion_list) < 3: 192 | print("Error: there should be three or four elements") 193 | return None 194 | if len(ion_list) < 4: 195 | for i in range(len(valence_list)): # If charge is 2-, make -2 to match tables 196 | if valence_list[i][-1] == '-': 197 | valence_list[i] = valence_list[i][-1] + valence_list[i][:-1] 198 | for i in range(len(valence_list)): # Similarly, change 2+ to 2 199 | valence_list[i] = int(valence_list[i].strip("+")) 200 | 201 | if len(ion_list) == 4: 202 | # print("RED ALERT: We are taking averages of bond valence parameters") 203 | AO_value1 = get_bv_params(ion_list[0], ion_list[-1], valence_list[0], valence_list[-1]) 204 | AO_value2 = get_bv_params(ion_list[1], ion_list[-1], valence_list[1], valence_list[-1]) 205 | AO_values = np.concatenate([AO_value1.values.reshape(1, len(AO_value1)), 206 | AO_value2.values.reshape(1, len(AO_value2))]) 207 | AO_B = np.average(AO_values[:, 4]) 208 | AO_Ro = np.average(AO_values[:, 5]) 209 | AO_valence = np.average(AO_values[:, 1]) # RED ALERT: We are taking averages of bond valence parameters 210 | else: 211 | AO_row = get_bv_params(ion_list[0], ion_list[-1], valence_list[0], valence_list[-1]) 212 | 213 | BO_row = get_bv_params(ion_list[-2], ion_list[-1], valence_list[-2], valence_list[-1]) 214 | 215 | 216 | if len(ion_list) != 4: 217 | if rp == 0: 218 | AO_bv = AO_row['Ro']-AO_row['B'] * np.log(AO_row['Atom1_valence']/12) 219 | BO_bv = BO_row['Ro']-BO_row['B'] * np.log(BO_row['Atom1_valence']/6) 220 | else: # Currently for Ruddlesden-Popper phases a naive weighted sum is used between A-site coordination of 221 | # 9 in the rocksalt layer and 12 in perovskite 222 | AO_bv = AO_row['Ro']-AO_row['B'] * np.log(AO_row['Atom1_valence']/((9+12*(rp-1))/rp)) 223 | BO_bv = BO_row['Ro']-BO_row['B'] * np.log(BO_row['Atom1_valence']/6) 224 | else: 225 | if rp == 0: 226 | AO_bv = AO_Ro-AO_B * np.log(AO_valence/12) 227 | BO_bv = BO_row['Ro']-BO_row['B'] * np.log(BO_row['Atom1_valence']/6) 228 | else: # Currently for Ruddlesden-Popper phases a naive weighted sum is used between A-site coordination of 229 | # 9 in the rocksalt layer and 12 in perovskite 230 | AO_bv = AO_Ro-AO_B * np.log(AO_valence/((9+12*(rp-1))/rp)) 231 | BO_bv = BO_row['Ro']-BO_row['B'] * np.log(BO_row['Atom1_valence']/6) 232 | 233 | tol_fact = AO_bv / (2**0.5 * BO_bv) 234 | 235 | return tol_fact 236 | 237 | 238 | # def MObonds_greedy(structure,Msite, cutoff=3.0): 239 | def MObonds_identifier(structure,Msite, cutoff=3.0): 240 | ''' 241 | This function takes a pymatgen structure and perovskite Bsite and returns 242 | a list of the bond lengths associated with the Bsite/oxygen bond lengths 243 | ''' 244 | bond_lengths = [] 245 | # determine Bsite and oxygen indexes 246 | for site in structure.sites: 247 | if Msite in str(site): 248 | neighbors = structure.get_neighbors(site, r = cutoff, include_index=True) 249 | for neighbor in neighbors: 250 | elems_on_neighsite = structure.species_and_occu[neighbor[2]].elements 251 | symbols = [elem.symbol for elem in elems_on_neighsite] 252 | if Msite in symbols: 253 | continue 254 | else: 255 | bond_lengths.append(neighbor[1]) 256 | if not bond_lengths: 257 | neighbors = structure.get_neighbors(site, r = cutoff+0.6, include_index=True) 258 | for neighbor in neighbors: 259 | elems_on_neighsite = structure.species_and_occu[neighbor[2]].elements 260 | symbols = [elem.symbol for elem in elems_on_neighsite] 261 | if Msite in symbols: 262 | continue 263 | else: 264 | bond_lengths.append(neighbor[1]) 265 | return bond_lengths 266 | else: 267 | return bond_lengths 268 | return bond_lengths 269 | 270 | 271 | 272 | 273 | 274 | 275 | 276 | 277 | # pymat_neighbors = struct.get_all_neighbors(cutoff, include_index=True) 278 | # if not formal_val: 279 | # print("Please specify formal valences of all species. Returning None") 280 | # return 281 | 282 | # # for loop to calculate the BV sum on each atom 283 | # bv = BVAnalyzer(max_radius=cutoff+0.1) 284 | # bv_diffs = [] 285 | # for atom_indx, neighbors in enumerate(pymat_neighbors): 286 | # bv = 0 287 | # for pair in neighbors: 288 | # atom = struct.species[atom_indx].symbol 289 | # neighbor = struct.species[pair[2]].symbol 290 | 291 | # try: 292 | # if iscation(atom) and isanion(neighbor): 293 | # params = get_bv_params(cation=atom, anion=neighbor, 294 | # cat_val=float(formal_val[atom]), an_val=float(formal_val[neighbor])) 295 | # bv += np.exp((params['Ro']- pair[1])/params['B']) 296 | # elif iscation(neighbor) and isanion(atom): 297 | # params = get_bv_params(cation=neighbor, anion=atom, cat_val=float(formal_val[neighbor]), 298 | # an_val=float(formal_val[atom])) 299 | # bv += np.exp((params['Ro']- pair[1])/params['B']) 300 | # except: 301 | # print("Trouble with atom: {} and neighbor: {} in {}".format(atom, neighbor, 302 | # struct.formula)) 303 | # print('Looking for +/- 1 similar cation valence states in BV table') 304 | # try: 305 | # if iscation(atom) and isanion(neighbor): 306 | # params = get_bv_params(cation=atom, anion=neighbor, 307 | # cat_val=float(formal_val[atom])+1, an_val=float(formal_val[neighbor])) 308 | # bv += np.exp((params['Ro']- pair[1])/params['B']) 309 | # elif iscation(neighbor) and isanion(atom): 310 | # params = get_bv_params(cation=neighbor, anion=atom, 311 | # cat_val=float(formal_val[neighbor])+1, an_val=float(formal_val[atom])) 312 | # bv += np.exp((params['Ro']- pair[1])/params['B']) 313 | # formal_val[atom] = float(formal_val[atom])+1 314 | # except: 315 | # try: 316 | # if iscation(atom) and isanion(neighbor): 317 | # params = get_bv_params(cation=atom, anion=neighbor, 318 | # cat_val=float(formal_val[atom])+1, an_val=float(formal_val[neighbor])) 319 | # bv += np.exp((params['Ro']- pair[1])/params['B']) 320 | # elif iscation(neighbor) and isanion(atom): 321 | # params = get_bv_params(cation=neighbor, anion=atom, 322 | # cat_val=float(formal_val[neighbor])+1, an_val=float(formal_val[atom])) 323 | # bv += np.exp((params['Ro']- pair[1])/params['B']) 324 | # formal_val[atom] = float(formal_val[atom])-1 325 | # except: 326 | # print("No similar valence states found. Returning None") 327 | # return None 328 | # # print('Atom: {}, BV: {}'.format(struct.species[atom_indx].symbol, bv)) 329 | 330 | # bv_diffs.append(np.power(abs(float(formal_val[struct.species[atom_indx].symbol])) - bv, 2)) 331 | # # print('BV_diffs: {}'.format(bv_diffs)) 332 | 333 | # GII_val = np.sqrt(np.sum(bv_diffs)/struct.composition.num_atoms) 334 | # return GII_val -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # VASP-Structural_Descriptors 2 | 3 | ### Simple description: 4 | Pymatgen-based python script to extract structural descriptors from vasprun.xml or POSCAR file(s) 5 | 6 | ### How to use: 7 | ``` 8 | python Structural_descriptor.py [filenames or entries] 9 | ``` 10 | - [filename]: name of vasprun.xml file or POSCAR file (wildcard (*,?) is usable!) 11 | if you use xml file, you can extract band gap despite longer execution time 12 | - [entry or entries]: Descripor of user choice 13 | - a, b, c, V: lattice parameters and volume 14 | - atom1-atom2: distance between two atoms are called with one dash (-) 15 | - atom can be designated as VESTA format or index number starting from 1. 16 | - Ex) In SrTiO3, Sr --> Sr1 or 1, Fe --> Fe1 or 2, O1 --> O1 or 3 17 | - Fe5-O18-Mn8: bond angle is callable with two dashes joining three atoms 18 | - Note: This feature is to calcaulte bond angle so it automatically copies the atom so that 'bond angle' is calculated. 19 | - Angle between 'far' apart atoms are not reliable with this script 20 | - SG, #SG: Space group with symbol or space group number 21 | - Eg: Band gap (xml file is needed for this) 22 | - Ewald: Ewald summation of the given structure (nominal charge states is applied within script) 23 | - natom: Number of atoms in the structure 24 | - GII: Global Instability Index (GII) captures instability of deviation from ideal coordination environment. This uses 'Bond_Valcne2016.csv' file as reference. 25 | - Mathmatical operation of descriptors: 26 | - If you format descriptor or column with bracket ('[' and ']'), you can execute simple operations. 27 | - Ex) [Fe5-O1]+[Fe5-O2]: sum of bond length of Fe5-O1 and Fe5-O2 28 | - Ex) [11-O1]+[Fe5-O2]: sum of bond length of (11th atom)-O1 and Fe5-O2 29 | - Ex) [Fe5-O1]/[Fe5-O2]: ratio of bond length between Fe5-O1 and Fe5-O2 30 | - Ex) [1]/[2]: ratio between 1th column value and 2nd column value 31 | (Note that 0th column is for filename). 32 | - Note: When you use this function on Bash environment, you might need to envelop the entry with single quotation marks (') to avoid syntax error coming from parenthesis. 33 | -------------------------------------------------------------------------------- /Structural_descriptor.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | """ 3 | Created on Thu Jul 12 22:12:08 2018 4 | 5 | @author: Yongjin 6 | command 7 | $ python Structural_descriptor.py [filenames] [entry or entries] 8 | 9 | [filename]: name of vasprun.xml file or POSCAR file (wildcard (*,?) is usable!) 10 | if you use xml file, you can extract band gap despite longer execution time 11 | [entry or entries]: Descripor of user choice 12 | - a, b, c, V: lattice parameters and volume 13 | - atom1-atom2: distance between two atoms are called with one dash (-) 14 | atom can be designated as VESTA format or index number starting from 1. 15 | Ex) In SrTiO3, Sr --> Sr1 or 1, Fe --> Fe1 or 2, O1 --> O1 or 3 16 | - Fe5-O18-Mn8: bond angle is callable with two dashes joining three atoms 17 | Note: This feature is to calcaulte bond angle so it automatically 18 | copies the atom so that 'bond angle' is calculated. 19 | Angle between 'far' apart atoms are not reliable with this script 20 | - SG, SG#: Space group with symbol or space group number 21 | - Eg: Band gap (xml file is needed for this) 22 | - Mathmatical operation of descriptors: 23 | If you format descriptor or column with bracket ('[' and ']'), 24 | you can execute simple operations. 25 | Ex) [Fe5-O1]+[Fe5-O2]: sum of bond length of Fe5-O1 and Fe5-O2 26 | Ex) [11-O1]+[Fe5-O2]: sum of bond length of (11th atom)-O1 and Fe5-O2 27 | Ex) [Fe5-O1]/[Fe5-O2]: ratio of bond length between Fe5-O1 and Fe5-O2 28 | Ex) [1]/[2]: ratio between 1th column value and 2nd column value 29 | (Note that 0th column is for filename). 30 | 31 | Features to implement: 32 | ----------------- Done----------------------------- 33 | 1. Make function to get angle (based on shortest vectors under periodic boundary condition) 34 | 2. Digest system argument for bonding (regular expression?) 35 | 3. Important: How to recognize '-', and '--' with evaluation case. 36 | 4. How to print. print labels first. Need to cover 4. 37 | 5. Printing format: make function to implement .E, based on order 38 | 6. Cover variety (num: atom index from 1-n, atom_index=Fe1) 39 | 7. Cover multiple selection of target structure --> glob 40 | 8. Implementation to digest CONTCAR or POSCAR files 41 | 9. Space group is supported 42 | -----------------To be Done----------------------------- 43 | 19. Cover multiple statement of argument (ex. M-O bonds, M-O-M angles, searching method is needed) --> YDNL 44 | 8. How to extract Magmom --> Using outcar, in separate script 45 | """ 46 | from pymatgen.io.vasp.outputs import Vasprun, Poscar 47 | from pymatgen import Structure 48 | from pymatgen.util.coord import pbc_shortest_vectors, get_angle 49 | from pymatgen.symmetry.analyzer import SpacegroupAnalyzer 50 | from pymatgen.core.periodic_table import Element 51 | from MTD_functions import * 52 | from math import pi 53 | import sys 54 | import re 55 | import glob 56 | import numpy as np 57 | from numpy import sqrt 58 | import os 59 | 60 | #start=timeit.default_timer() 61 | if len(sys.argv) ==1: 62 | #sys.argv=['script_name',"*.vasp",'SG','GII','Mn5-O18', 'Mn5-O1', '13-17' ,'Mn5-O18-Mn8','a', '[Mn5-O18]+[Mn5-O19]', '([-1]-[-2])', 'V'] 63 | sys.argv=['script_name',"*.vasp",'GII', 'Ewald'] 64 | sys.argv=['script_name',"SMO*.vasp",'Mn1-O11', 'Mn1-O5-Mn4'] 65 | 66 | 67 | ##### Part 1: Preparation. File lists and print label line ################### 68 | ## Collect list of files with glob 69 | #file_list=glob.glob(sys.argv[1]) 70 | #file_list.sort() 71 | ## Construct list_entries, which will be used for label of result 72 | ## sys.argv[0] is name of script, 73 | ## and sys.argv[1] is list of file names, so rename the labe as 'Filename' 74 | #list_entries=sys.argv[1::] 75 | #list_entries[0]='Filename' 76 | 77 | file_list=list() 78 | list_entries=list(['Filename']) 79 | for entry in sys.argv[1::]: 80 | # if the entry is the file name, append it to file_list 81 | # otherwise, append it to list of entries. 82 | if os.path.isfile(entry): 83 | file_list.append(entry) 84 | elif '*' in entry or '?' in entry: 85 | temp_list=glob.glob(entry) 86 | temp_list.sort() 87 | file_list=file_list+temp_list 88 | else: 89 | list_entries.append(entry) 90 | 91 | # Printing label 92 | # formatted for better outlook. 93 | # Position is determined by maximum length of file names 94 | print(list_entries[0].ljust(max(10,len(max(file_list,key=len))+2))+\ 95 | ' '.join('%-6s' % entry for entry in list_entries[1::])) 96 | 97 | # list_errors is to collect error messages for user 98 | list_errors=[] 99 | ############################################################################### 100 | 101 | 102 | ##### Part 2: Iteration for each file. ######################################## 103 | for filename in file_list: 104 | 105 | #### Part 2-1: determine the type of file. xml or POSCAR #### 106 | if filename[-4::]=='.xml': 107 | ## if file is xml 108 | dos_vrun=Vasprun(filename) 109 | total_dos = dos_vrun.complete_dos 110 | #get structure from vasprun 111 | # struct = dos_vrun.structures[-1] 112 | struct = dos_vrun.final_structure 113 | else: 114 | # if file is POSCAR format 115 | P=Poscar.from_file(filename) 116 | struct = P.structure 117 | ############################################################# 118 | 119 | #### Part 2-2: Make dictionary: from label to site index #### 120 | #For easy use, Labe them in conventional manner. 121 | #labeled as Element + site position in poscar 122 | #(i.e. BaTiO3 --> Ba1, Ti2, O1, O2, O3) 123 | n_atom_count_dict=dict() 124 | label2site_index=dict() 125 | for i in range(0,struct.num_sites): 126 | # Update label for each element 127 | if struct[i].specie in list(n_atom_count_dict.keys()): 128 | n_atom_count_dict.update({struct[i].specie:n_atom_count_dict[struct[i].specie]+1}) 129 | else: 130 | n_atom_count_dict.update({struct[i].specie:1}) 131 | #Example: BaTiO3 --> Ba1:0 Ti1:1 O1:2 O2:3 O3:4 132 | label2site_index.update({'{0}{1}'.format(struct.species[i], n_atom_count_dict[struct[i].specie]):i}) 133 | ############################################################# 134 | 135 | 136 | ### Part 2-3: Define function 'obtain_descriptor'. ########## 137 | # This part is edited when new descriptor is added 138 | def obtain_descriptor(str_entry): 139 | """ 140 | input: 141 | str_entry -- str, argument from command line 142 | ex) Fe1-O18, Fe1-O15-Fe8, a, V, Eg, etc 143 | output: current_value -- str or float, 144 | 'N/A' if there is no match, 145 | str or float if there is. 146 | 147 | """ 148 | 149 | try: 150 | #option: atomic features 151 | # if 152 | 153 | #option: Bond with one '-' 154 | if len(re.findall('-',str_entry))==1: 155 | atom1_str,atom2_str=re.split('-',str_entry) 156 | current_value=Bond_length(struct, label2site_index,atom1_str,atom2_str) 157 | 158 | #option: Bond with two '-' 159 | elif len(re.findall('-',str_entry))==2: 160 | atom1_str,atom2_str,atom3_str=re.split('-',str_entry) 161 | current_value=Bond_angle(struct, label2site_index,atom1_str,atom2_str,atom3_str) 162 | 163 | #option: lattice parameters 164 | elif str_entry == 'a': 165 | current_value=struct.lattice.a 166 | elif str_entry == 'b': 167 | current_value=struct.lattice.b 168 | elif str_entry == 'c': 169 | current_value=struct.lattice.c 170 | elif str_entry == 'alpha': 171 | current_value=struct.lattice.alpha 172 | elif str_entry == 'beta': 173 | current_value=struct.lattice.beta 174 | elif str_entry == 'gamma': 175 | current_value=struct.lattice.gamma 176 | elif str_entry == 'V': 177 | current_value=struct.lattice.volume 178 | elif str_entry == 'GII': 179 | # Maybe insert a line to extract formal valcne list from CONTCAR 180 | current_value=gii_compute(struct) ################ To be done 181 | elif str_entry == 'Ewald': 182 | # Maybe insert a line to extract formal valcne list from CONTCAR 183 | current_value=Calc_Ewald(struct) ################ To be done 184 | #option: spacegroup 185 | elif str_entry == 'SG': 186 | current_value=SpacegroupAnalyzer(struct).get_space_group_symbol() 187 | elif str_entry == 'SG#': 188 | current_value=SpacegroupAnalyzer(struct).get_space_group_number() 189 | #option: Band gap 190 | elif str_entry == 'Eg': 191 | current_value=total_dos.get_gap() 192 | 193 | # the number of atoms in the lattice 194 | elif str_entry == 'natom': 195 | current_value=struct.composition.num_atoms 196 | 197 | # If there is no matching key 198 | else: 199 | current_value='N/A' 200 | 201 | except KeyError: 202 | print(str_entry) 203 | # Error message 204 | # This often happens when user tried incorrect atom label 205 | list_errors.append('Note: Check atom labels') 206 | current_value='N/A' 207 | 208 | return current_value 209 | ############################################################# 210 | 211 | #### Part 2-4: Collect descriptors of current file ########## 212 | # list_values 213 | # This will be the list of data for current file 214 | list_values=[] 215 | list_values.append(filename) 216 | 217 | # Iteration for each argument(entry) 218 | for i in range(2,len(sys.argv)): 219 | 220 | ## Case 1: Single component in one entry. 221 | # This does not contain '[' or ']' in the argument 222 | if '[' not in sys.argv[i]: 223 | current_value=obtain_descriptor(sys.argv[i]) 224 | 225 | ## Case 2: Simple operations base on eval function 226 | # Multiple component in one entry 227 | # When entry contains '[' or ']', eval function is used to calculate. 228 | # regular expression is used to seperate each component 229 | # re.findall('\[[\w\-\_]+\]',current_entry) 230 | # other characters are to be included when needed 231 | else: 232 | current_entry=sys.argv[i] 233 | # component is a singly callable value as descriptor 234 | list_components=re.findall('\[[\w\-\_]+\]',current_entry) 235 | 236 | # iteration for each componenet 237 | for component in list_components: 238 | # component[1:-1] is to extract strings between brackets 239 | 240 | # Component case1: numeric and calls value from list_values 241 | # elif component[1:-1].isnumeric(): 242 | if len(re.findall('[^0-9:-]',component[1:-1]))==0: 243 | # This is when bracket calls label value 244 | try: 245 | comp_value=list_values[int(component[1:-1])] 246 | except (TypeError, ValueError,IndexError) as e: 247 | #Error message 248 | list_errors.append('Note: Check the column indicies in the brackets') 249 | # print ("There is a syntax problem within bracket") 250 | break 251 | 252 | # Component case2: able to call descriptor function 253 | elif obtain_descriptor(component[1:-1]) != 'N/A': 254 | comp_value=obtain_descriptor(component[1:-1]) 255 | 256 | # Component case3: comp_value is N/A and it is not index 257 | else: 258 | # Then the value of formula is not reliable, thus print 'N/A' 259 | break 260 | current_entry=current_entry.replace(component,str(comp_value)) 261 | 262 | try: 263 | # print(current_entry) 264 | current_value=eval(current_entry) 265 | except (ZeroDivisionError, ValueError, NameError, TypeError) as e: 266 | #Error message 267 | list_errors.append('Note: Check the value of called column') 268 | current_value='N/A' 269 | 270 | list_values.append(current_value) 271 | ############################################################# 272 | 273 | 274 | #### Part 2-5: Printing values 275 | # Set starting position first, for better outlook 276 | str_value_line=(list_values[0].ljust(max(10,len(max(file_list,key=len))+2))) 277 | # iterate for each value, depending on value type 278 | for i, value in enumerate(list_values[1::]): 279 | # value case 1: string 280 | if type(value) ==str: 281 | str_value_line=str_value_line+value.ljust(max(8,len(list_entries[i+1])+2)) 282 | 283 | # value case 2: number 284 | # print_format is used for better outlook 285 | else: 286 | str_value_line=str_value_line+print_format(value).ljust(max(8,len(list_entries[i+1])+2)) 287 | print(str_value_line) 288 | ############################################################# 289 | ############################################################################### 290 | 291 | 292 | ##### Part 3: Print error messages ########################################### 293 | # Omit repeated error messages 294 | list_errors=list(set(list_errors)) 295 | for error in list_errors: 296 | print(error) 297 | ############################################################################### 298 | --------------------------------------------------------------------------------