1################################################################## 2## (c) Copyright 2015- by Jaron T. Krogel ## 3################################################################## 4 5 6#====================================================================# 7# periodic_table.py # 8# Collected periodic table data. # 9# # 10# Content summary: # 11# PeriodicTable # 12# Class representing the periodic table. # 13# # 14# periodic_table or pt # 15# References to a single, complete PeriodicTable instance. # 16# Used extensively by importing modules for data access. # 17# # 18# Element # 19# Class representing a single element. # 20# # 21#====================================================================# 22 23 24from generic import obj 25from developer import DevBase 26from unit_converter import UnitConverter 27 28 29def phys_value_dict(value=None,units=None): 30 vdict = UnitConverter.convert_scalar_to_all(units,value) 31 return obj(**vdict) 32#end def phys_value_dict 33 34 35 36 37class SimpleElement(DevBase): 38 def __init__(self): 39 40 self.atomic_number = None 41 self.name = None 42 self.symbol = None 43 self.group = None 44 self.atomic_weight = None 45 self.atomic_radius = None 46 self.nuclear_charge = None 47 self.abundance = None 48 self.electron_affinity = None 49 self.electronegativity = None 50 self.ionization_energy = None 51 self.ionic_radius = None 52 self.melting_point = None 53 self.boiling_point = None 54 55 self.string_rep = None 56 self.var_dict = None 57 #end def __init__ 58 59 def create_var_dict(self): 60 self.var_dict = dict() 61 self.var_dict['atomic_number' ] = self.atomic_number 62 self.var_dict['name' ] = self.name 63 self.var_dict['symbol' ] = self.symbol 64 self.var_dict['group' ] = self.group 65 self.var_dict['atomic_weight' ] = self.atomic_weight 66 self.var_dict['atomic_radius' ] = self.atomic_radius 67 self.var_dict['nuclear_charge' ] = self.nuclear_charge 68 self.var_dict['abundance' ] = self.abundance 69 self.var_dict['electron_affinity'] = self.electron_affinity 70 self.var_dict['electronegativity'] = self.electronegativity 71 self.var_dict['ionization_energy'] = self.ionization_energy 72 self.var_dict['ionic_radius' ] = self.ionic_radius 73 self.var_dict['melting_point' ] = self.melting_point 74 self.var_dict['boiling_point' ] = self.boiling_point 75 76 self.replace_None() 77 #end def create_var_dict 78 79 def replace_None(self): 80 none_rep = -1.0 81 for k,v in self.var_dict.items(): 82 if(v==None): 83 self.var_dict[k] = none_rep 84 #end if 85 #end for 86 self.atomic_number = self.var_dict['atomic_number' ] 87 self.name = self.var_dict['name' ] 88 self.symbol = self.var_dict['symbol' ] 89 self.group = self.var_dict['group' ] 90 self.atomic_weight = self.var_dict['atomic_weight' ] 91 self.atomic_radius = self.var_dict['atomic_radius' ] 92 self.nuclear_charge = self.var_dict['nuclear_charge' ] 93 self.abundance = self.var_dict['abundance' ] 94 self.electron_affinity = self.var_dict['electron_affinity'] 95 self.electronegativity = self.var_dict['electronegativity'] 96 self.ionization_energy = self.var_dict['ionization_energy'] 97 self.ionic_radius = self.var_dict['ionic_radius' ] 98 self.melting_point = self.var_dict['melting_point' ] 99 self.boiling_point = self.var_dict['boiling_point' ] 100 #end def replace_None 101 102 def create_string_representation(self): 103 ind = 4*' ' 104 105 iformat = '%6i' 106 rformat = '%7.5f' 107 108 s = '' 109 s += self.symbol+'{\n' 110 s += ind + 'atomic_number = ' + str(self.atomic_number)+'\n' 111 s += ind + 'name = ' + str(self.name)+'\n' 112 s += ind + 'symbol = ' + str(self.symbol)+'\n' 113 s += ind + 'group = ' + str(self.group)+'\n' 114 s += ind + 'atomic_weight = ' + str(self.atomic_weight)+'\n' 115 s += ind + 'atomic_radius = ' + str(self.atomic_radius)+'\n' 116 s += ind + 'nuclear_charge = ' + str(self.nuclear_charge)+'\n' 117 s += ind + 'abundance = ' + str(self.abundance)+'\n' 118 s += ind + 'electron_affinity = ' + str(self.electron_affinity)+'\n' 119 s += ind + 'electronegativity = ' + str(self.electronegativity)+'\n' 120 s += ind + 'ionization_energy = ' + str(self.ionization_energy)+'\n' 121 s += ind + 'ionic_radius = ' + str(self.ionic_radius)+'\n' 122 s += ind + 'melting_point = ' + str(self.melting_point)+'\n' 123 s += ind + 'boiling_point = ' + str(self.boiling_point)+'\n' 124 s += '}\n' 125 126 self.string_rep = s 127 128 #end def create_string_representation 129#end class SimpleElement 130 131 132class Element(SimpleElement): 133 def __init__(self,se): 134 SimpleElement.__init__(self) 135 136 awu = PeriodicTable.atomic_weight_unit 137 aru = PeriodicTable.atomic_radius_unit 138 ncu = PeriodicTable.nuclear_charge_unit 139 eau = PeriodicTable.electron_affinity_unit 140 ieu = PeriodicTable.ionization_energy_units 141 iru = PeriodicTable.ionic_radius_units 142 tcu = PeriodicTable.thermal_cond_units 143 mpu = PeriodicTable.melting_point_units 144 bpu = PeriodicTable.boiling_point_units 145 146 self.atomic_number = se.atomic_number 147 self.name = se.name 148 self.symbol = se.symbol 149 self.group = PeriodicTable.group_dict[se.group] 150 self.abundance = se.abundance 151 152 self.atomic_weight = phys_value_dict(se.atomic_weight , awu) 153 self.atomic_radius = phys_value_dict(se.atomic_radius , aru) 154 self.nuclear_charge = phys_value_dict(se.nuclear_charge , ncu) 155 self.electron_affinity = phys_value_dict(se.electron_affinity, eau) 156 self.ionization_energy = phys_value_dict(se.ionization_energy, ieu) 157 self.ionic_radius = phys_value_dict(se.ionic_radius , iru) 158 self.thermal_cond = phys_value_dict(se.thermal_cond , tcu) 159 self.melting_point = phys_value_dict(se.melting_point , mpu) 160 self.boiling_point = phys_value_dict(se.boiling_point , bpu) 161 162 #end def __init__ 163#end class Element 164 165 166 167class PeriodicTable(DevBase): 168 169 element_set=set([ 170 'Ac','Al','Am','Sb','Ar','As','At','Ba','Bk','Be','Bi','B' ,'Br', 171 'Cd','Ca','Cf','C' ,'Ce','Cs','Cl','Cr','Co','Cu','Cm','Dy','Es', 172 'Er','Eu','Fm','F' ,'Fr','Gd','Ga','Ge','Au','Hf','Ha','Hs','He', 173 'Ho','H' ,'In','I' ,'Ir','Fe','Kr','La','Lr','Pb','Li','Lu','Mg', 174 'Mn','Mt','Md','Hg','Mo','Ns','Nd','Ne','Np','Ni','Nb','N' ,'No', 175 'Os','O' ,'Pd','P' ,'Pt','Pu','Po','K' ,'Pr','Pm','Pa','Ra','Rn', 176 'Re','Rh','Rb','Ru','Rf','Sm','Sc','Sg','Se','Si','Ag','Na','Sr', 177 'S' ,'Ta','Tc','Te','Tb','Tl','Th','Tm','Sn','Ti','W' ,'U' ,'V' , 178 'Xe','Yb','Y' ,'Zn','Zr']) 179 180 181 element_dict=dict({ 182 'Ac':'Actinium', 183 'Al':'Aluminum', 184 'Am':'Americium', 185 'Sb':'Antimony', 186 'Ar':'Argon', 187 'As':'Arsenic', 188 'At':'Astatine', 189 'Ba':'Barium', 190 'Bk':'Berkelium', 191 'Be':'Beryllium', 192 'Bi':'Bismuth', 193 'B':'Boron', 194 'Br':'Bromine', 195 'Cd':'Cadmium', 196 'Ca':'Calcium', 197 'Cf':'Californium', 198 'C' :'Carbon', 199 'Ce':'Cerium', 200 'Cs':'Cesium', 201 'Cl':'Chlorine', 202 'Cr':'Chromium', 203 'Co':'Cobalt', 204 'Cu':'Copper', 205 'Cm':'Curium', 206 'Dy':'Dysprosium', 207 'Es':'Einsteinium', 208 'Er':'Erbium', 209 'Eu':'Europium', 210 'Fm':'Fermium', 211 'F' :'Flourine', 212 'Fr':'Francium', 213 'Gd':'Gadolinium', 214 'Ga':'Gallium', 215 'Ge':'Germanium', 216 'Au':'Gold', 217 'Hf':'Hafnium', 218 'Ha':'Hahnium', 219 'Hs':'Hassium', 220 'He':'Helium', 221 'Ho':'Holmium', 222 'H' :'Hydrogen', 223 'In':'Indium', 224 'I' :'Iodine', 225 'Ir':'Iridium', 226 'Fe':'Iron', 227 'Kr':'Krypton', 228 'La':'Lanthanum', 229 'Lr':'Lawrencium', 230 'Pb':'Lead', 231 'Li':'Lithium', 232 'Lu':'Lutetium', 233 'Mg':'Magnesium', 234 'Mn':'Manganese', 235 'Mt':'Meitnerium', 236 'Md':'Mendelevium', 237 'Hg':'Mercury', 238 'Mo':'Molybdenum', 239 'Ns':'Neilsborium', 240 'Nd':'Neodymium', 241 'Ne':'Neon', 242 'Np':'Neptunium', 243 'Ni':'Nickel', 244 'Nb':'Niobium', 245 'N' :'Nitrogen', 246 'No':'Nobelium', 247 'Os':'Osmium', 248 'O' :'Oxygen', 249 'Pd':'Palladium', 250 'P' :'Phosphorus', 251 'Pt':'Platinum', 252 'Pu':'Plutonium', 253 'Po':'Polonium', 254 'K' :'Potassium', 255 'Pr':'Praseodymium', 256 'Pm':'Promethium', 257 'Pa':'Protactinium', 258 'Ra':'Radium', 259 'Rn':'Radon', 260 'Re':'Rhenium', 261 'Rh':'Rhodium', 262 'Rb':'Rubidium', 263 'Ru':'Ruthenium', 264 'Rf':'Rutherfordium', 265 'Sm':'Samarium', 266 'Sc':'Scandium', 267 'Sg':'Seaborgium', 268 'Se':'Selenium', 269 'Si':'Silicon', 270 'Ag':'Silver', 271 'Na':'Sodium', 272 'Sr':'Strontium', 273 'S' :'Sulfur', 274 'Ta':'Tantalum', 275 'Tc':'Technetium', 276 'Te':'Tellurium', 277 'Tb':'Terbium', 278 'Tl':'Thalium', 279 'Th':'Thorium', 280 'Tm':'Thulium', 281 'Sn':'Tin', 282 'Ti':'Titanium', 283 'W' :'Tungsten', 284 'U' :'Uranium', 285 'V' :'Vanadium', 286 'Xe':'Xenon', 287 'Yb':'Ytterbium', 288 'Y' :'Yttrium', 289 'Zn':'Zinc', 290 'Zr':'Zirconium', 291 }) 292 293 group_dict = dict([ 294 (0 ,'LanAct'), 295 (1 ,'IA'), 296 (2 ,'IIA'), 297 (3 ,'IIIB'), 298 (4 ,'IVB'), 299 (5 ,'VB'), 300 (6 ,'VIB'), 301 (7 ,'VIIB'), 302 (8 ,'VII'), 303 (9 ,'VII'), 304 (10,'VII'), 305 (11,'IB'), 306 (12,'IIB'), 307 (13,'IIIA'), 308 (14,'IVA'), 309 (15,'VA'), 310 (16,'VIA'), 311 (17,'VIIA'), 312 (18,'0') 313 ]) 314 315 316 atomic_weight_unit = 'amu' 317 atomic_radius_unit = 'pm' 318 nuclear_charge_unit = 'e' 319 electron_affinity_unit = 'kJ_mol' 320 ionization_energy_units = 'eV' 321 ionic_radius_units = 'pm' 322 thermal_cond_units = 'W_mK' 323 melting_point_units = 'degC' 324 boiling_point_units = 'degC' 325 326 def __init__(self): 327 self.nelements = None 328 self.elements = None 329 330 nelements = 103 331 e = obj() 332 for i in range(1,nelements+1): 333 e[i] = SimpleElement() 334 #end for 335 336 for i in range(1,nelements+1): 337 e[i].atomic_number = i 338 #end for 339 340 341 e[1].symbol='H' 342 e[2].symbol='He' 343 e[3].symbol='Li' 344 e[4].symbol='Be' 345 e[5].symbol='B' 346 e[6].symbol='C' 347 e[7].symbol='N' 348 e[8].symbol='O' 349 e[9].symbol='F' 350 e[10].symbol='Ne' 351 e[11].symbol='Na' 352 e[12].symbol='Mg' 353 e[13].symbol='Al' 354 e[14].symbol='Si' 355 e[15].symbol='P' 356 e[16].symbol='S' 357 e[17].symbol='Cl' 358 e[18].symbol='Ar' 359 e[19].symbol='K' 360 e[20].symbol='Ca' 361 e[21].symbol='Sc' 362 e[22].symbol='Ti' 363 e[23].symbol='V' 364 e[24].symbol='Cr' 365 e[25].symbol='Mn' 366 e[26].symbol='Fe' 367 e[27].symbol='Co' 368 e[28].symbol='Ni' 369 e[29].symbol='Cu' 370 e[30].symbol='Zn' 371 e[31].symbol='Ga' 372 e[32].symbol='Ge' 373 e[33].symbol='As' 374 e[34].symbol='Se' 375 e[35].symbol='Br' 376 e[36].symbol='Kr' 377 e[37].symbol='Rb' 378 e[38].symbol='Sr' 379 e[39].symbol='Y' 380 e[40].symbol='Zr' 381 e[41].symbol='Nb' 382 e[42].symbol='Mo' 383 e[43].symbol='Tc' 384 e[44].symbol='Ru' 385 e[45].symbol='Rh' 386 e[46].symbol='Pd' 387 e[47].symbol='Ag' 388 e[48].symbol='Cd' 389 e[49].symbol='In' 390 e[50].symbol='Sn' 391 e[51].symbol='Sb' 392 e[52].symbol='Te' 393 e[53].symbol='I' 394 e[54].symbol='Xe' 395 e[55].symbol='Cs' 396 e[56].symbol='Ba' 397 e[57].symbol='La' 398 e[58].symbol='Ce' 399 e[59].symbol='Pr' 400 e[60].symbol='Nd' 401 e[61].symbol='Pm' 402 e[62].symbol='Sm' 403 e[63].symbol='Eu' 404 e[64].symbol='Gd' 405 e[65].symbol='Tb' 406 e[66].symbol='Dy' 407 e[67].symbol='Ho' 408 e[68].symbol='Er' 409 e[69].symbol='Tm' 410 e[70].symbol='Yb' 411 e[71].symbol='Lu' 412 e[72].symbol='Hf' 413 e[73].symbol='Ta' 414 e[74].symbol='W' 415 e[75].symbol='Re' 416 e[76].symbol='Os' 417 e[77].symbol='Ir' 418 e[78].symbol='Pt' 419 e[79].symbol='Au' 420 e[80].symbol='Hg' 421 e[81].symbol='Tl' 422 e[82].symbol='Pb' 423 e[83].symbol='Bi' 424 e[84].symbol='Po' 425 e[85].symbol='At' 426 e[86].symbol='Rn' 427 e[87].symbol='Fr' 428 e[88].symbol='Ra' 429 e[89].symbol='Ac' 430 e[90].symbol='Th' 431 e[91].symbol='Pa' 432 e[92].symbol='U' 433 e[93].symbol='Np' 434 e[94].symbol='Pu' 435 e[95].symbol='Am' 436 e[96].symbol='Cm' 437 e[97].symbol='Bk' 438 e[98].symbol='Cf' 439 e[99].symbol='Es' 440 e[100].symbol='Fm' 441 e[101].symbol='Md' 442 e[102].symbol='No' 443 e[103].symbol='Lr' 444 445 for i in range(1,len(e)): 446 e[i].name = PeriodicTable.element_dict[e[i].symbol] 447 #end for 448 449 e[1].group = 1 450 e[2].group = 18 451 e[3].group = 1 452 e[4].group = 2 453 e[5].group = 13 454 e[6].group = 14 455 e[7].group = 15 456 e[8].group = 16 457 e[9].group = 17 458 e[10].group = 18 459 e[11].group = 1 460 e[12].group = 2 461 e[13].group = 13 462 e[14].group = 14 463 e[15].group = 15 464 e[16].group = 16 465 e[17].group = 17 466 e[18].group = 18 467 e[19].group = 1 468 e[20].group = 2 469 e[21].group = 3 470 e[22].group = 4 471 e[23].group = 5 472 e[24].group = 6 473 e[25].group = 7 474 e[26].group = 8 475 e[27].group = 9 476 e[28].group = 10 477 e[29].group = 11 478 e[30].group = 12 479 e[31].group = 13 480 e[32].group = 14 481 e[33].group = 15 482 e[34].group = 16 483 e[35].group = 17 484 e[36].group = 18 485 e[37].group = 1 486 e[38].group = 2 487 e[39].group = 3 488 e[40].group = 4 489 e[41].group = 5 490 e[42].group = 6 491 e[43].group = 7 492 e[44].group = 8 493 e[45].group = 9 494 e[46].group = 10 495 e[47].group = 11 496 e[48].group = 12 497 e[49].group = 13 498 e[50].group = 14 499 e[51].group = 15 500 e[52].group = 16 501 e[53].group = 17 502 e[54].group = 18 503 e[55].group = 1 504 e[56].group = 2 505 e[57].group = 3 506 e[58].group = 0 507 e[59].group = 0 508 e[60].group = 0 509 e[61].group = 0 510 e[62].group = 0 511 e[63].group = 0 512 e[64].group = 0 513 e[65].group = 0 514 e[66].group = 0 515 e[67].group = 0 516 e[68].group = 0 517 e[69].group = 0 518 e[70].group = 0 519 e[71].group = 0 520 e[72].group = 4 521 e[73].group = 5 522 e[74].group = 6 523 e[75].group = 7 524 e[76].group = 8 525 e[77].group = 9 526 e[78].group = 10 527 e[79].group = 11 528 e[80].group = 12 529 e[81].group = 13 530 e[82].group = 14 531 e[83].group = 15 532 e[84].group = 16 533 e[85].group = 17 534 e[86].group = 18 535 e[87].group = 1 536 e[88].group = 2 537 e[89].group = 3 538 e[90].group = 0 539 e[91].group = 0 540 e[92].group = 0 541 e[93].group = 0 542 e[94].group = 0 543 e[95].group = 0 544 e[96].group = 0 545 e[97].group = 0 546 e[98].group = 0 547 e[99].group = 0 548 e[100].group = 0 549 e[101].group = 0 550 e[102].group = 0 551 e[103].group = 0 552 553 e[1].atomic_weight = 1.00794 554 e[2].atomic_weight = 4.002602 555 e[3].atomic_weight = 6.941 556 e[4].atomic_weight = 9.0122 557 e[5].atomic_weight = 10.811 558 e[6].atomic_weight = 12.011000 559 e[7].atomic_weight = 14.007 560 e[8].atomic_weight = 15.999 561 e[9].atomic_weight = 18.998 562 e[10].atomic_weight = 20.180 563 e[11].atomic_weight = 22.990 564 e[12].atomic_weight = 24.305 565 e[13].atomic_weight = 26.982 566 e[14].atomic_weight = 28.086 567 e[15].atomic_weight = 30.974 568 e[16].atomic_weight = 32.064 569 e[17].atomic_weight = 35.453 570 e[18].atomic_weight = 39.948 571 e[19].atomic_weight = 39.098 572 e[20].atomic_weight = 40.08 573 e[21].atomic_weight = 44.956 574 e[22].atomic_weight = 47.90 575 e[23].atomic_weight = 50.942 576 e[24].atomic_weight = 51.996 577 e[25].atomic_weight = 54.938 578 e[26].atomic_weight = 55.845 579 e[27].atomic_weight = 58.933 580 e[28].atomic_weight = 58.69 581 e[29].atomic_weight = 63.546 582 e[30].atomic_weight = 65.38 583 e[31].atomic_weight = 65.38 584 e[32].atomic_weight = 72.61 585 e[33].atomic_weight = 74.992 586 e[34].atomic_weight = 78.96 587 e[35].atomic_weight = 79.904 588 e[36].atomic_weight = 83.80 589 e[37].atomic_weight = 85.47 590 e[38].atomic_weight = 87.956 591 e[39].atomic_weight = 88.905 592 e[40].atomic_weight = 91.22 593 e[41].atomic_weight = 92.906 594 e[42].atomic_weight = 95.94 595 e[43].atomic_weight = 98.00 596 e[44].atomic_weight = 101.07 597 e[45].atomic_weight = 102.91 598 e[46].atomic_weight = 106.42 599 e[47].atomic_weight = 107.87 600 e[48].atomic_weight = 112.41 601 e[49].atomic_weight = 114.82 602 e[50].atomic_weight = 118.69 603 e[51].atomic_weight = 121.175 604 e[52].atomic_weight = 127.60 605 e[53].atomic_weight = 126.90 606 e[54].atomic_weight = 131.29 607 e[55].atomic_weight = 132.91 608 e[56].atomic_weight = 137.33 609 e[57].atomic_weight = 138.92 610 e[58].atomic_weight = 140.12 611 e[59].atomic_weight = 140.91 612 e[60].atomic_weight = 144.24 613 e[61].atomic_weight = 145.00 614 e[62].atomic_weight = 150.36 615 e[63].atomic_weight = 151.97 616 e[64].atomic_weight = 157.25 617 e[65].atomic_weight = 158.924 618 e[66].atomic_weight = 162.5 619 e[67].atomic_weight = 164.930 620 e[68].atomic_weight = 167.26 621 e[69].atomic_weight = 169.934 622 e[70].atomic_weight = 173.04 623 e[71].atomic_weight = 174.97 624 e[72].atomic_weight = 178.49 625 e[73].atomic_weight = 180.948 626 e[74].atomic_weight = 183.85 627 e[75].atomic_weight = 186.2 628 e[76].atomic_weight = 190.2 629 e[77].atomic_weight = 192.2 630 e[78].atomic_weight = 195.09 631 e[79].atomic_weight = 196.197 632 e[80].atomic_weight = 200.59 633 e[81].atomic_weight = 204.37 634 e[82].atomic_weight = 207.19 635 e[83].atomic_weight = 208.980 636 e[84].atomic_weight = 209.0 637 e[85].atomic_weight = 210.0 638 e[86].atomic_weight = 222.0 639 e[87].atomic_weight = 223.0 640 e[88].atomic_weight = 226.0 641 e[89].atomic_weight = 227.028 642 e[90].atomic_weight = 204.37 643 e[91].atomic_weight = 231.0 644 e[92].atomic_weight = 238.03 645 e[93].atomic_weight = 237.05 646 e[94].atomic_weight = 244.0 647 e[95].atomic_weight = 243.0 648 e[96].atomic_weight = 245.0 649 e[97].atomic_weight = 247.0 650 e[98].atomic_weight = 249.0 651 e[99].atomic_weight = 254.0 652 e[100].atomic_weight = 252.0 653 e[101].atomic_weight = 256.0 654 e[102].atomic_weight = 254.0 655 e[103].atomic_weight = 257 656 657 #atomic radius (in picometers) 658 e[1].atomic_radius = 78.000000 659 e[2].atomic_radius = 128.000000 660 e[3].atomic_radius = 152.000000 661 e[4].atomic_radius = 111.300000 662 e[5].atomic_radius = 79.500000 663 e[6].atomic_radius = 77.200000 664 e[7].atomic_radius = 54.900000 665 e[8].atomic_radius = 60.400000 666 e[9].atomic_radius = 70.900000 667 e[10].atomic_radius = 0.000000 668 e[11].atomic_radius = 185.800000 669 e[12].atomic_radius = 159.900000 670 e[13].atomic_radius = 143.200000 671 e[14].atomic_radius = 117.600000 672 e[15].atomic_radius = 110.500000 673 e[16].atomic_radius = 103.500000 674 e[17].atomic_radius = 99.400000 675 e[18].atomic_radius = 180.000000 676 e[19].atomic_radius = 227.200000 677 e[20].atomic_radius = 197.400000 678 e[21].atomic_radius = 160.600000 679 e[22].atomic_radius = 144.800000 680 e[23].atomic_radius = 131.100000 681 e[24].atomic_radius = 124.900000 682 e[25].atomic_radius = 136.700000 683 e[26].atomic_radius = 124.100000 684 e[27].atomic_radius = 125.300000 685 e[28].atomic_radius = 124.600000 686 e[29].atomic_radius = 127.800000 687 e[30].atomic_radius = 133.500000 688 e[31].atomic_radius = 122.100000 689 e[32].atomic_radius = 122.500000 690 e[33].atomic_radius = 124.500000 691 e[34].atomic_radius = 116.000000 692 e[35].atomic_radius = 114.500000 693 e[36].atomic_radius = 0.000000 694 e[37].atomic_radius = 247.500000 695 e[38].atomic_radius = 215.100000 696 e[39].atomic_radius = 177.600000 697 e[40].atomic_radius = 159.000000 698 e[41].atomic_radius = 142.900000 699 e[42].atomic_radius = 136.300000 700 e[43].atomic_radius = 135.200000 701 e[44].atomic_radius = 132.500000 702 e[45].atomic_radius = 134.500000 703 e[46].atomic_radius = 137.600000 704 e[47].atomic_radius = 144.500000 705 e[48].atomic_radius = 148.900000 706 e[49].atomic_radius = 162.600000 707 e[50].atomic_radius = 140.500000 708 e[51].atomic_radius = 145.000000 709 e[52].atomic_radius = 143.200000 710 e[53].atomic_radius = 133.100000 711 e[54].atomic_radius = 210.000000 712 e[55].atomic_radius = 265.500000 713 e[56].atomic_radius = 217.400000 714 e[57].atomic_radius = 187.000000 715 e[58].atomic_radius = 182.500000 716 e[59].atomic_radius = 182.000000 717 e[60].atomic_radius = 181.400000 718 e[61].atomic_radius = 181.000000 719 e[62].atomic_radius = 180.200000 720 e[63].atomic_radius = 199.500000 721 e[64].atomic_radius = 178.700000 722 e[65].atomic_radius = 176.300000 723 e[66].atomic_radius = 175.200000 724 e[67].atomic_radius = 174.300000 725 e[68].atomic_radius = 173.400000 726 e[69].atomic_radius = 172.400000 727 e[70].atomic_radius = 194.000000 728 e[71].atomic_radius = 171.800000 729 e[72].atomic_radius = 156.400000 730 e[73].atomic_radius = 143.000000 731 e[74].atomic_radius = 137.000000 732 e[75].atomic_radius = 137.100000 733 e[76].atomic_radius = 133.800000 734 e[77].atomic_radius = 135.700000 735 e[78].atomic_radius = 137.300000 736 e[79].atomic_radius = 144.200000 737 e[80].atomic_radius = 150.300000 738 e[81].atomic_radius = 170.000000 739 e[82].atomic_radius = 175.000000 740 e[83].atomic_radius = 154.500000 741 e[84].atomic_radius = 167.300000 742 e[85].atomic_radius = 0.000000 743 e[86].atomic_radius = 0.000000 744 e[87].atomic_radius = 270.000000 745 e[88].atomic_radius = 223.000000 746 e[89].atomic_radius = 187.800000 747 e[90].atomic_radius = 179.800000 748 e[91].atomic_radius = 156.100000 749 e[92].atomic_radius = 138.500000 750 e[93].atomic_radius = 130.000000 751 e[94].atomic_radius = 151.300000 752 e[95].atomic_radius = 0.000000 753 e[96].atomic_radius = 0.000000 754 e[97].atomic_radius = 0.000000 755 e[98].atomic_radius = 0.000000 756 e[99].atomic_radius = 0.000000 757 e[100].atomic_radius = 0.000000 758 e[101].atomic_radius = 0.000000 759 e[102].atomic_radius = 0.000000 760 e[103].atomic_radius = 0.000000 761 762 # Nuclear charge (Slater) 763 # 0 for those not available 764 e[1].nuclear_charge = 1.00 765 e[2].nuclear_charge = 1.70 766 e[3].nuclear_charge = 1.30 767 e[4].nuclear_charge = 1.95 768 e[5].nuclear_charge = 2.60 769 e[6].nuclear_charge = 3.25 770 e[7].nuclear_charge = 3.90 771 e[8].nuclear_charge = 4.55 772 e[9].nuclear_charge = 5.20 773 e[10].nuclear_charge = 5.85 774 e[11].nuclear_charge = 2.20 775 e[12].nuclear_charge = 2.85 776 e[13].nuclear_charge = 3.50 777 e[14].nuclear_charge = 4.15 778 e[15].nuclear_charge = 4.80 779 e[16].nuclear_charge = 5.45 780 e[17].nuclear_charge = 6.10 781 e[18].nuclear_charge = 6.75 782 e[19].nuclear_charge = 2.20 783 e[20].nuclear_charge = 2.85 784 e[21].nuclear_charge = 3.00 785 e[22].nuclear_charge = 3.15 786 e[23].nuclear_charge = 3.30 787 e[24].nuclear_charge = 3.45 788 e[25].nuclear_charge = 3.60 789 e[26].nuclear_charge = 3.75 790 e[27].nuclear_charge = 3.90 791 e[28].nuclear_charge = 4.05 792 e[29].nuclear_charge = 4.20 793 e[30].nuclear_charge = 4.35 794 e[31].nuclear_charge = 5.00 795 e[32].nuclear_charge = 5.65 796 e[33].nuclear_charge = 6.30 797 e[34].nuclear_charge = 6.95 798 e[35].nuclear_charge = 7.60 799 e[36].nuclear_charge = 8.25 800 e[37].nuclear_charge = 2.20 801 e[38].nuclear_charge = 2.85 802 e[39].nuclear_charge = 3.00 803 e[40].nuclear_charge = 3.15 804 e[41].nuclear_charge = 3.30 805 e[42].nuclear_charge = 3.45 806 e[43].nuclear_charge = 3.60 807 e[44].nuclear_charge = 3.75 808 e[45].nuclear_charge = 3.90 809 e[46].nuclear_charge = 4.05 810 e[47].nuclear_charge = 4.20 811 e[48].nuclear_charge = 4.35 812 e[49].nuclear_charge = 5.00 813 e[50].nuclear_charge = 5.65 814 e[51].nuclear_charge = 6.30 815 e[52].nuclear_charge = 6.95 816 e[53].nuclear_charge = 7.60 817 e[54].nuclear_charge = 8.25 818 e[55].nuclear_charge = 2.20 819 e[56].nuclear_charge = 2.85 820 e[57].nuclear_charge = 2.85 821 e[58].nuclear_charge = 2.85 822 e[59].nuclear_charge = 2.85 823 e[60].nuclear_charge = 2.85 824 e[61].nuclear_charge = 2.85 825 e[62].nuclear_charge = 2.85 826 e[63].nuclear_charge = 2.85 827 e[64].nuclear_charge = 2.85 828 e[65].nuclear_charge = 2.85 829 e[66].nuclear_charge = 2.85 830 e[67].nuclear_charge = 2.85 831 e[68].nuclear_charge = 2.85 832 e[69].nuclear_charge = 2.85 833 e[70].nuclear_charge = 2.854 834 e[71].nuclear_charge = 3.00 835 e[72].nuclear_charge = 3.15 836 e[73].nuclear_charge = 3.30 837 e[74].nuclear_charge = 4.35 838 e[75].nuclear_charge = 3.60 839 e[76].nuclear_charge = 3.75 840 e[77].nuclear_charge = 3.90 841 e[78].nuclear_charge = 4.05 842 e[79].nuclear_charge = 4.20 843 e[80].nuclear_charge = 4.35 844 e[81].nuclear_charge = 5.00 845 e[82].nuclear_charge = 5.65 846 e[83].nuclear_charge = 6.30 847 e[84].nuclear_charge = 6.95 848 e[85].nuclear_charge = 7.60 849 e[86].nuclear_charge = 8.25 850 e[87].nuclear_charge = 2.20 851 e[88].nuclear_charge = 1.65 852 e[89].nuclear_charge = 1.8 853 e[90].nuclear_charge = 1.95 854 e[91].nuclear_charge = 1.80 855 e[92].nuclear_charge = 1.80 856 e[93].nuclear_charge = 1.80 857 e[94].nuclear_charge = 1.65 858 e[95].nuclear_charge = 4.65 859 e[96].nuclear_charge = 1.80 860 e[97].nuclear_charge = 1.65 861 e[98].nuclear_charge = 1.65 862 e[99].nuclear_charge = 1.65 863 e[100].nuclear_charge = 1.65 864 e[101].nuclear_charge = 1.65 865 e[102].nuclear_charge = 1.65 866 e[103].nuclear_charge = 1.8 867 868 e[1].abundance = 0.880000 869 e[2].abundance = 0.000000 870 e[3].abundance = 0.006000 871 e[4].abundance = 0.000500 872 e[5].abundance = 0.001000 873 e[6].abundance = 0.090000 874 e[7].abundance = 0.030000 875 e[8].abundance = 49.400000 876 e[9].abundance = 0.030000 877 e[10].abundance = 0.000000 878 e[11].abundance = 2.640000 879 e[12].abundance = 1.940000 880 e[13].abundance = 7.570000 881 e[14].abundance = 25.800000 882 e[15].abundance = 0.090000 883 e[16].abundance = 0.050000 884 e[17].abundance = 0.190000 885 e[18].abundance = 0.000400 886 e[19].abundance = 2.400000 887 e[20].abundance = 3.390000 888 e[21].abundance = 0.000500 889 e[22].abundance = 0.410000 890 e[23].abundance = 0.010000 891 e[24].abundance = 0.020000 892 e[25].abundance = 0.090000 893 e[26].abundance = 4.700000 894 e[27].abundance = 0.004000 895 e[28].abundance = 0.010000 896 e[29].abundance = 0.010000 897 e[30].abundance = 0.010000 898 e[31].abundance = 0.001000 899 e[32].abundance = 0.000600 900 e[33].abundance = 0.000600 901 e[34].abundance = 0.000100 902 e[35].abundance = 0.000600 903 e[36].abundance = 0.000000 904 e[37].abundance = 0.030000 905 e[38].abundance = 0.010000 906 e[39].abundance = 0.003000 907 e[40].abundance = 0.020000 908 e[41].abundance = 0.002000 909 e[42].abundance = 0.001000 910 e[43].abundance = 0.000000 911 e[44].abundance = 0.000002 912 e[45].abundance = 0.000000 913 e[46].abundance = 0.000001 914 e[47].abundance = 0.000010 915 e[48].abundance = 0.000030 916 e[49].abundance = 0.000010 917 e[50].abundance = 0.001000 918 e[51].abundance = 0.000100 919 e[52].abundance = 0.000001 920 e[53].abundance = 0.000006 921 e[54].abundance = 0.000000 922 e[55].abundance = 0.000600 923 e[56].abundance = 0.030000 924 e[57].abundance = 0.002000 925 e[58].abundance = 0.004000 926 e[59].abundance = 0.000500 927 e[60].abundance = 0.002000 928 e[61].abundance = 0.000000 929 e[62].abundance = 0.000600 930 e[63].abundance = 0.000010 931 e[64].abundance = 0.000600 932 e[65].abundance = 0.000090 933 e[66].abundance = 0.000400 934 e[67].abundance = 0.000100 935 e[68].abundance = 0.000200 936 e[69].abundance = 0.000020 937 e[70].abundance = 0.000020 938 e[71].abundance = 0.000070 939 e[72].abundance = 0.000400 940 e[73].abundance = 0.000800 941 e[74].abundance = 0.006000 942 e[75].abundance = 0.000000 943 e[76].abundance = 0.000001 944 e[77].abundance = 0.000000 945 e[78].abundance = 0.000000 946 e[79].abundance = 0.000000 947 e[80].abundance = 0.000040 948 e[81].abundance = 0.000030 949 e[82].abundance = 0.002000 950 e[83].abundance = 0.000020 951 e[84].abundance = 0.000000 952 e[85].abundance = 0.000000 953 e[86].abundance = 0.000000 954 e[87].abundance = 0.000000 955 e[88].abundance = 0.000000 956 e[89].abundance = 0.000000 957 e[90].abundance = 0.001000 958 e[91].abundance = 9.0 959 e[92].abundance = 0.000300 960 e[93].abundance = 0.000000 961 e[94].abundance = 0.000000 962 e[95].abundance = 0.000000 963 e[96].abundance = 0.000000 964 e[97].abundance = 0.000000 965 e[98].abundance = 0.000000 966 e[99].abundance = 0.000000 967 e[100].abundance = 0.000000 968 e[101].abundance = 0.000000 969 e[102].abundance = 0.000000 970 e[103].abundance = 0.000000 971 972 # Electron Aff. 973 # 0 for those not available 974 # Defined as 0 for Elements 2, 25,66 and 72 975 e[1].electron_affinity = 72.8 976 e[2].electron_affinity = 0.0 977 e[3].electron_affinity = 59.6 978 e[4].electron_affinity = -18 979 e[5].electron_affinity = 26.7 980 e[6].electron_affinity = 121.9 981 e[7].electron_affinity = -7 982 e[8].electron_affinity = 141 983 e[9].electron_affinity = 328 984 e[10].electron_affinity = -29 985 e[11].electron_affinity = 52.9 986 e[12].electron_affinity = -21 987 e[13].electron_affinity = 44 988 e[14].electron_affinity = 133.6 989 e[15].electron_affinity = 72 990 e[16].electron_affinity = 200.4 991 e[17].electron_affinity = 349.0 992 e[18].electron_affinity = -35 993 e[19].electron_affinity = 48.4 994 e[20].electron_affinity = -186 995 e[21].electron_affinity = 18.1 996 e[22].electron_affinity = 7.6 997 e[23].electron_affinity = 50.7 998 e[24].electron_affinity = 64.3 999 e[25].electron_affinity = 0 1000 e[26].electron_affinity = 15.7 1001 e[27].electron_affinity = 63.8 1002 e[28].electron_affinity = 156 1003 e[29].electron_affinity = 188.5 1004 e[30].electron_affinity = 9 1005 e[31].electron_affinity = 30 1006 e[32].electron_affinity = 116 1007 e[33].electron_affinity = 78 1008 e[34].electron_affinity = 195 1009 e[35].electron_affinity = 324.7 1010 e[36].electron_affinity = -39 1011 e[37].electron_affinity = 46.9 1012 e[38].electron_affinity = -164 1013 e[39].electron_affinity = 29.6 1014 e[40].electron_affinity = 41.1 1015 e[41].electron_affinity = 86.2 1016 e[42].electron_affinity = 72.0 1017 e[43].electron_affinity = 96 1018 e[44].electron_affinity = 101 1019 e[45].electron_affinity = 109.7 1020 e[46].electron_affinity = 53.7 1021 e[47].electron_affinity = 125.7 1022 e[48].electron_affinity = -26 1023 e[49].electron_affinity = 30 1024 e[50].electron_affinity = 116 1025 e[51].electron_affinity = 101 1026 e[52].electron_affinity = 190.2 1027 e[53].electron_affinity = 295.2 1028 e[54].electron_affinity = -41 1029 e[55].electron_affinity = 45.5 1030 e[56].electron_affinity = -46 1031 e[57].electron_affinity = 50 1032 e[58].electron_affinity = 50 1033 e[59].electron_affinity = 50 1034 e[60].electron_affinity = 50 1035 e[61].electron_affinity = 50 1036 e[62].electron_affinity = 50 1037 e[63].electron_affinity = 50 1038 e[64].electron_affinity = 50 1039 e[65].electron_affinity = 50 1040 e[66].electron_affinity = 0 1041 e[67].electron_affinity = 50 1042 e[68].electron_affinity = 50 1043 e[69].electron_affinity = 50 1044 e[70].electron_affinity = 50 1045 e[71].electron_affinity = 50 1046 e[72].electron_affinity = 0 1047 e[73].electron_affinity = 14 1048 e[74].electron_affinity = 78.6 1049 e[75].electron_affinity = 14 1050 e[76].electron_affinity = 106 1051 e[77].electron_affinity = 151 1052 e[78].electron_affinity = 205.3 1053 e[79].electron_affinity = 222.8 1054 e[80].electron_affinity = -18 1055 e[81].electron_affinity = 20 1056 e[82].electron_affinity = 35.1 1057 e[83].electron_affinity = 91.3 1058 e[84].electron_affinity = 183 1059 e[85].electron_affinity = 270 1060 e[86].electron_affinity = -41 1061 e[87].electron_affinity = 44 1062 e[88].electron_affinity = 159 1063 e[89].electron_affinity = 406 1064 e[90].electron_affinity = 598.3 1065 e[91].electron_affinity = 607 1066 e[92].electron_affinity = 535.6 1067 e[93].electron_affinity = 0 1068 e[94].electron_affinity = 0 1069 e[95].electron_affinity = 0 1070 e[96].electron_affinity = 0 1071 e[97].electron_affinity = 0 1072 e[98].electron_affinity = 0 1073 e[99].electron_affinity = 50 1074 e[100].electron_affinity = 0 1075 e[101].electron_affinity = 0 1076 e[102].electron_affinity = 0 1077 e[103].electron_affinity = 0 1078 1079 # Electronegativity (Pauling) 1080 # 0 for those not available 1081 # Some noble gases defined as zero 1082 e[1].electronegativity = 2.20 1083 e[2].electronegativity = 0 1084 e[3].electronegativity = 0.98 1085 e[4].electronegativity = 1.57 1086 e[5].electronegativity = 2.04 1087 e[6].electronegativity = 2.55 1088 e[7].electronegativity = 3.04 1089 e[8].electronegativity = 3.44 1090 e[9].electronegativity = 3.98 1091 e[10].electronegativity = 0 1092 e[11].electronegativity = 0.93 1093 e[12].electronegativity = 1.31 1094 e[13].electronegativity = 1.61 1095 e[14].electronegativity = 1.90 1096 e[15].electronegativity = 2.19 1097 e[16].electronegativity = 2.58 1098 e[17].electronegativity = 3.16 1099 e[18].electronegativity = 0 1100 e[19].electronegativity = 0.82 1101 e[20].electronegativity = 1.00 1102 e[21].electronegativity = 1.36 1103 e[22].electronegativity = 1.54 1104 e[23].electronegativity = 1.63 1105 e[24].electronegativity = 1.66 1106 e[25].electronegativity = 1.55 1107 e[26].electronegativity = 1.83 1108 e[27].electronegativity = 1.88 1109 e[28].electronegativity = 1.91 1110 e[29].electronegativity = 1.90 1111 e[30].electronegativity = 1.65 1112 e[31].electronegativity = 1.81 1113 e[32].electronegativity = 2.01 1114 e[33].electronegativity = 2.18 1115 e[34].electronegativity = 2.55 1116 e[35].electronegativity = 2.96 1117 e[36].electronegativity = 0 1118 e[37].electronegativity = 0.82 1119 e[38].electronegativity = 0.95 1120 e[39].electronegativity = 1.22 1121 e[40].electronegativity = 1.33 1122 e[41].electronegativity = 1.6 1123 e[42].electronegativity = 2.16 1124 e[43].electronegativity = 1.9 1125 e[44].electronegativity = 2.2 1126 e[45].electronegativity = 2.28 1127 e[46].electronegativity = 2.20 1128 e[47].electronegativity = 1.93 1129 e[48].electronegativity = 1.96 1130 e[49].electronegativity = 1.78 1131 e[50].electronegativity = 1.96 1132 e[51].electronegativity = 2.05 1133 e[52].electronegativity = 2.1 1134 e[53].electronegativity = 2.66 1135 e[54].electronegativity = 2.6 1136 e[55].electronegativity = 0.79 1137 e[56].electronegativity = 0.89 1138 e[57].electronegativity = 1.10 1139 e[58].electronegativity = 1.12 1140 e[59].electronegativity = 1.13 1141 e[60].electronegativity = 1.14 1142 e[61].electronegativity = 0 1143 e[62].electronegativity = 1.17 1144 e[63].electronegativity = 0 1145 e[64].electronegativity = 1.20 1146 e[65].electronegativity = 0 1147 e[66].electronegativity = 1.22 1148 e[67].electronegativity = 1.23 1149 e[68].electronegativity = 1.24 1150 e[69].electronegativity = 1.25 1151 e[70].electronegativity = 0 1152 e[71].electronegativity = 1.27 1153 e[72].electronegativity = 1.3 1154 e[73].electronegativity = 1.5 1155 e[74].electronegativity = 2.36 1156 e[75].electronegativity = 1.9 1157 e[76].electronegativity = 2.2 1158 e[77].electronegativity = 2.20 1159 e[78].electronegativity = 2.28 1160 e[79].electronegativity = 2.54 1161 e[80].electronegativity = 2.00 1162 e[81].electronegativity = 2.04 1163 e[82].electronegativity = 2.33 1164 e[83].electronegativity = 2.02 1165 e[84].electronegativity = 2.0 1166 e[85].electronegativity = 2.2 1167 e[86].electronegativity = 0 1168 e[87].electronegativity = 0.7 1169 e[88].electronegativity = 0.89 1170 e[89].electronegativity = 1.1 1171 e[90].electronegativity = 1.3 1172 e[91].electronegativity = 1.5 1173 e[92].electronegativity = 1.38 1174 e[93].electronegativity = 1.36 1175 e[94].electronegativity = 1.28 1176 e[95].electronegativity = 1.3 1177 e[96].electronegativity = 1.3 1178 e[97].electronegativity = 1.3 1179 e[98].electronegativity = 1.3 1180 e[99].electronegativity = 1.3 1181 e[100].electronegativity = 1.3 1182 e[101].electronegativity = 1.3 1183 e[102].electronegativity = 1.3 1184 e[103].electronegativity = 1.3 1185 1186 # ionization energy (in electronvolts].ionization_energy 1187 e[1].ionization_energy = 13.598 1188 e[2].ionization_energy = 24.587000 1189 e[3].ionization_energy = 5.392000 1190 e[4].ionization_energy = 9.322000 1191 e[5].ionization_energy = 8.298000 1192 e[6].ionization_energy = 11.260000 1193 e[7].ionization_energy = 14.534000 1194 e[8].ionization_energy = 13.618000 1195 e[9].ionization_energy = 17.422000 1196 e[10].ionization_energy = 21.564000 1197 e[11].ionization_energy = 5.139000 1198 e[12].ionization_energy = 7.646000 1199 e[13].ionization_energy = 5.986000 1200 e[14].ionization_energy = 8.151000 1201 e[15].ionization_energy = 10.486000 1202 e[16].ionization_energy = 10.360000 1203 e[17].ionization_energy = 12.967000 1204 e[18].ionization_energy = 15.759000 1205 e[19].ionization_energy = 4.341000 1206 e[20].ionization_energy = 6.113000 1207 e[21].ionization_energy = 6.540000 1208 e[22].ionization_energy = 6.820000 1209 e[23].ionization_energy = 6.740000 1210 e[24].ionization_energy = 6.766000 1211 e[25].ionization_energy = 7.435000 1212 e[26].ionization_energy = 7.870000 1213 e[27].ionization_energy = 7.860000 1214 e[28].ionization_energy = 7.635000 1215 e[29].ionization_energy = 7.726000 1216 e[30].ionization_energy = 9.394000 1217 e[31].ionization_energy = 5.999000 1218 e[32].ionization_energy = 7.899000 1219 e[33].ionization_energy = 9.810000 1220 e[34].ionization_energy = 9.752000 1221 e[35].ionization_energy = 11.814000 1222 e[36].ionization_energy = 13.999000 1223 e[37].ionization_energy = 4.177000 1224 e[38].ionization_energy = 5.695000 1225 e[39].ionization_energy = 6.380000 1226 e[40].ionization_energy = 6.840000 1227 e[41].ionization_energy = 6.880000 1228 e[42].ionization_energy = 7.099000 1229 e[43].ionization_energy = 7.280000 1230 e[44].ionization_energy = 7.370000 1231 e[45].ionization_energy = 7.460000 1232 e[46].ionization_energy = 8.340000 1233 e[47].ionization_energy = 7.576000 1234 e[48].ionization_energy = 8.993000 1235 e[49].ionization_energy = 5.786000 1236 e[50].ionization_energy = 7.344000 1237 e[51].ionization_energy = 8.641000 1238 e[52].ionization_energy = 9.009000 1239 e[53].ionization_energy = 10.451000 1240 e[54].ionization_energy = 12.130000 1241 e[55].ionization_energy = 3.894000 1242 e[56].ionization_energy = 5.212000 1243 e[57].ionization_energy = 5.577000 1244 e[58].ionization_energy = 5.470000 1245 e[59].ionization_energy = 5.420000 1246 e[60].ionization_energy = 5.490000 1247 e[61].ionization_energy = 5.550000 1248 e[62].ionization_energy = 5.630000 1249 e[63].ionization_energy = 5.670000 1250 e[64].ionization_energy = 6.140000 1251 e[65].ionization_energy = 5.850000 1252 e[66].ionization_energy = 5.930000 1253 e[67].ionization_energy = 6.020000 1254 e[68].ionization_energy = 6.100000 1255 e[69].ionization_energy = 6.180000 1256 e[70].ionization_energy = 6.254000 1257 e[71].ionization_energy = 5.426000 1258 e[72].ionization_energy = 7.000000 1259 e[73].ionization_energy = 7.890000 1260 e[74].ionization_energy = 7.980000 1261 e[75].ionization_energy = 7.880000 1262 e[76].ionization_energy = 8.700000 1263 e[77].ionization_energy = 9.100000 1264 e[78].ionization_energy = 9.000000 1265 e[79].ionization_energy = 9.255000 1266 e[80].ionization_energy = 10.437000 1267 e[81].ionization_energy = 6.108000 1268 e[82].ionization_energy = 6.108000 1269 e[83].ionization_energy = 7.289000 1270 e[84].ionization_energy = 8.420000 1271 e[85].ionization_energy = 9.500000 1272 e[86].ionization_energy = 10.748000 1273 e[87].ionization_energy = 4.000000 1274 e[88].ionization_energy = 5.279000 1275 e[89].ionization_energy = 6.900000 1276 e[90].ionization_energy = 6.950000 1277 e[91].ionization_energy = 0.000000 1278 e[92].ionization_energy = 6.080000 1279 e[93].ionization_energy = 0.000000 1280 e[94].ionization_energy = 5.800000 1281 e[95].ionization_energy = 6.000000 1282 e[96].ionization_energy = 0.000000 1283 e[97].ionization_energy = 0.000000 1284 e[98].ionization_energy = 0.000000 1285 e[99].ionization_energy = 0.000000 1286 e[100].ionization_energy = 0.000000 1287 e[101].ionization_energy = 0.000000 1288 e[102].ionization_energy = 0.000000 1289 e[103].ionization_energy = 0.000000 1290 1291 1292 # Ionic Radius (picometers) 1293 # Radius for smallest charge where more than one possible 1294 # Radius for H is for hydride 1295 # 0 for those not available or those that don't form ions 1296 e[1].ionic_radius = 154 1297 e[2].ionic_radius = 0 1298 e[3].ionic_radius = 78 1299 e[4].ionic_radius = 34 1300 e[5].ionic_radius = 23 1301 e[6].ionic_radius = 260 1302 e[7].ionic_radius = 171 1303 e[8].ionic_radius = 132 1304 e[9].ionic_radius = 133 1305 e[10].ionic_radius = 112 1306 e[11].ionic_radius = 98 1307 e[12].ionic_radius = 78 1308 e[13].ionic_radius = 57 1309 e[14].ionic_radius = 271 1310 e[15].ionic_radius = 212 1311 e[16].ionic_radius = 184 1312 e[17].ionic_radius = 181 1313 e[18].ionic_radius = 154 1314 e[19].ionic_radius = 133 1315 e[20].ionic_radius = 106 1316 e[21].ionic_radius = 83 1317 e[22].ionic_radius = 80 1318 e[23].ionic_radius = 72 1319 e[24].ionic_radius = 84 1320 e[25].ionic_radius = 91 1321 e[26].ionic_radius = 82 1322 e[27].ionic_radius = 82 1323 e[28].ionic_radius = 78 1324 e[29].ionic_radius = 96 1325 e[30].ionic_radius = 83 1326 e[31].ionic_radius = 113 1327 e[32].ionic_radius = 90 1328 e[33].ionic_radius = 69 1329 e[34].ionic_radius = 69 1330 e[35].ionic_radius = 196 1331 e[36].ionic_radius = 169 1332 e[37].ionic_radius = 149 1333 e[38].ionic_radius = 127 1334 e[39].ionic_radius = 106 1335 e[40].ionic_radius = 109 1336 e[41].ionic_radius = 74 1337 e[42].ionic_radius = 92 1338 e[43].ionic_radius = 95 1339 e[44].ionic_radius = 77 1340 e[45].ionic_radius = 86 1341 e[46].ionic_radius = 86 1342 e[47].ionic_radius = 113 1343 e[48].ionic_radius = 114 1344 e[49].ionic_radius = 132 1345 e[50].ionic_radius = 93 1346 e[51].ionic_radius = 89 1347 e[52].ionic_radius = 211 1348 e[53].ionic_radius = 220 1349 e[54].ionic_radius = 190 1350 e[55].ionic_radius = 165 1351 e[56].ionic_radius = 143 1352 e[57].ionic_radius = 122 1353 e[58].ionic_radius = 107 1354 e[59].ionic_radius = 106 1355 e[60].ionic_radius = 104 1356 e[61].ionic_radius = 106 1357 e[62].ionic_radius = 111 1358 e[63].ionic_radius = 112 1359 e[64].ionic_radius = 97 1360 e[65].ionic_radius = 93 1361 e[66].ionic_radius = 91 1362 e[67].ionic_radius = 89 1363 e[68].ionic_radius = 89 1364 e[69].ionic_radius = 87 1365 e[70].ionic_radius = 113 1366 e[71].ionic_radius = 85 1367 e[72].ionic_radius = 84 1368 e[73].ionic_radius = 72 1369 e[74].ionic_radius = 68 1370 e[75].ionic_radius = 72 1371 e[76].ionic_radius = 89 1372 e[77].ionic_radius = 89 1373 e[78].ionic_radius = 85 1374 e[79].ionic_radius = 137 1375 e[80].ionic_radius = 127 1376 e[81].ionic_radius = 149 1377 e[82].ionic_radius = 132 1378 e[83].ionic_radius = 96 1379 e[84].ionic_radius = 65 1380 e[85].ionic_radius = 227 1381 e[86].ionic_radius = 0 1382 e[87].ionic_radius = 180 1383 e[88].ionic_radius = 152 1384 e[89].ionic_radius = 118 1385 e[90].ionic_radius = 101 1386 e[91].ionic_radius = 113 1387 e[92].ionic_radius = 103 1388 e[93].ionic_radius = 110 1389 e[94].ionic_radius = 108 1390 e[95].ionic_radius = 107 1391 e[96].ionic_radius = 119 1392 e[97].ionic_radius =118 1393 e[98].ionic_radius = 117 1394 e[99].ionic_radius = 116 1395 e[100].ionic_radius = 115 1396 e[101].ionic_radius = 114 1397 e[102].ionic_radius = 113 1398 e[103].ionic_radius = 112 1399 1400 # Thermal Conditions (W/mK at 300K) 1401 # 0 for those not available 1402 e[1].thermal_cond = 0.1815 1403 e[2].thermal_cond = 0.152 1404 e[3].thermal_cond = 84.7 1405 e[4].thermal_cond = 200 1406 e[5].thermal_cond = 27 1407 e[6].thermal_cond = 1960 1408 e[7].thermal_cond = 0.02598 1409 e[8].thermal_cond = 0.2674 1410 e[9].thermal_cond = 0.0279 1411 e[10].thermal_cond = 0.0493 1412 e[11].thermal_cond = 141 1413 e[12].thermal_cond = 156 1414 e[13].thermal_cond = 273 1415 e[14].thermal_cond = 148 1416 e[15].thermal_cond = 0.235 1417 e[16].thermal_cond = 0.269 1418 e[17].thermal_cond = 0.0089 1419 e[18].thermal_cond = 0.0177 1420 e[19].thermal_cond = 102.4 1421 e[20].thermal_cond = 200 1422 e[21].thermal_cond = 15.8 1423 e[22].thermal_cond = 21.9 1424 e[23].thermal_cond = 30.7 1425 e[24].thermal_cond = 93.7 1426 e[25].thermal_cond = 7.82 1427 e[26].thermal_cond = 80.2 1428 e[27].thermal_cond = 100 1429 e[28].thermal_cond = 90.7 1430 e[29].thermal_cond = 401 1431 e[30].thermal_cond = 116 1432 e[31].thermal_cond = 40.6 1433 e[32].thermal_cond = 59.9 1434 e[33].thermal_cond = 50.0 1435 e[34].thermal_cond = 2.04 1436 e[35].thermal_cond = 0.122 1437 e[36].thermal_cond = 0.00949 1438 e[37].thermal_cond = 58.2 1439 e[38].thermal_cond = 35.3 1440 e[39].thermal_cond = 17.2 1441 e[40].thermal_cond = 22.7 1442 e[41].thermal_cond = 53.7 1443 e[42].thermal_cond = 138 1444 e[43].thermal_cond = 50.6 1445 e[44].thermal_cond = 117 1446 e[45].thermal_cond = 150 1447 e[46].thermal_cond = 71.8 1448 e[47].thermal_cond = 429 1449 e[48].thermal_cond = 96.8 1450 e[49].thermal_cond = 81.6 1451 e[50].thermal_cond = 66.6 1452 e[51].thermal_cond = 24.3 1453 e[52].thermal_cond = 2.35 1454 e[53].thermal_cond = 0.449 1455 e[54].thermal_cond = 0.00569 1456 e[55].thermal_cond = 35.9 1457 e[56].thermal_cond = 18.4 1458 e[57].thermal_cond = 13.5 1459 e[58].thermal_cond = 11.4 1460 e[59].thermal_cond = 12.5 1461 e[60].thermal_cond = 16.5 1462 e[61].thermal_cond = 17.9 1463 e[62].thermal_cond = 13.3 1464 e[63].thermal_cond = 13.9 1465 e[64].thermal_cond = 10.6 1466 e[65].thermal_cond = 11.1 1467 e[66].thermal_cond = 10.7 1468 e[67].thermal_cond = 16.2 1469 e[68].thermal_cond = 14.3 1470 e[69].thermal_cond = 16.8 1471 e[70].thermal_cond = 34.9 1472 e[71].thermal_cond = 16.4 1473 e[72].thermal_cond = 23 1474 e[73].thermal_cond = 57.5 1475 e[74].thermal_cond = 174 1476 e[75].thermal_cond = 47.9 1477 e[76].thermal_cond = 87.6 1478 e[77].thermal_cond = 147 1479 e[78].thermal_cond = 71.6 1480 e[79].thermal_cond = 317 1481 e[80].thermal_cond = 8.34 1482 e[81].thermal_cond = 46.1 1483 e[82].thermal_cond = 35.3 1484 e[83].thermal_cond = 7.87 1485 e[84].thermal_cond = 20 1486 e[85].thermal_cond = 1.7 1487 e[86].thermal_cond = 0.00364 1488 e[87].thermal_cond = 15 1489 e[88].thermal_cond = 18.6 1490 e[89].thermal_cond = 12 1491 e[90].thermal_cond = 54.0 1492 e[91].thermal_cond = 47 1493 e[92].thermal_cond = 27.6 1494 e[93].thermal_cond = 6.3 1495 e[94].thermal_cond = 6.74 1496 e[95].thermal_cond = 10 1497 e[96].thermal_cond = 10 1498 e[97].thermal_cond = 10 1499 e[98].thermal_cond = 10 1500 e[99].thermal_cond = 10 1501 e[100].thermal_cond = 10 1502 e[101].thermal_cond = 10 1503 e[102].thermal_cond = 10 1504 e[103].thermal_cond = 10 1505 1506 # mpt.m creates e[deg C].melting_point 1507 e[1].melting_point=-259.14 1508 e[2].melting_point=-272.2 1509 e[3].melting_point=180.54 1510 e[4].melting_point=1278.000000 1511 e[5].melting_point=2300. 1512 e[6].melting_point=3550.000000 1513 e[7].melting_point=-209.86 1514 e[8].melting_point=-218.4 1515 e[9].melting_point=-219.62 1516 e[10].melting_point=-248.67 1517 e[11].melting_point=97.81 1518 e[12].melting_point=648.8 1519 e[13].melting_point=660.37 1520 e[14].melting_point=1410. 1521 e[15].melting_point=44.100000 1522 e[16].melting_point=112.8 1523 e[17].melting_point=-100.98 1524 e[18].melting_point=-189.2 1525 e[19].melting_point=63.65 1526 e[20].melting_point=839.000 1527 e[21].melting_point=1541. 1528 e[22].melting_point=1660. 1529 e[23].melting_point=1890. 1530 e[24].melting_point=1857. 1531 e[25].melting_point=1244. 1532 e[26].melting_point=1553. 1533 e[27].melting_point=1495. 1534 e[28].melting_point=1453. 1535 e[29].melting_point=1083.4 1536 e[30].melting_point=419.58 1537 e[31].melting_point=29.78 1538 e[32].melting_point=937.4 1539 e[33].melting_point=817.00 1540 e[34].melting_point=217. 1541 e[35].melting_point=-7.2 1542 e[36].melting_point=-156.6 1543 e[37].melting_point=38.89 1544 e[38].melting_point=769. 1545 e[39].melting_point=1522 1546 e[40].melting_point=1852.00 1547 e[41].melting_point=2468. 1548 e[42].melting_point=2617. 1549 e[43].melting_point=2172. 1550 e[44].melting_point=2310. 1551 e[45].melting_point=1966 1552 e[46].melting_point=1552. 1553 e[47].melting_point=961.93 1554 e[48].melting_point=320.9 1555 e[49].melting_point=156.61 1556 e[50].melting_point=231.9681 1557 e[51].melting_point=630.74 1558 e[52].melting_point=449.5 1559 e[53].melting_point=113.5 1560 e[54].melting_point=-111.9 1561 e[55].melting_point=28.40 1562 e[56].melting_point=725. 1563 e[57].melting_point=921 1564 e[58].melting_point=799 1565 e[59].melting_point=931 1566 e[60].melting_point=1021 1567 e[61].melting_point=1168 1568 e[62].melting_point=1077 1569 e[63].melting_point=822 1570 e[64].melting_point=1313 1571 e[65].melting_point=1356 1572 e[66].melting_point=1356 1573 e[67].melting_point=1474 1574 e[68].melting_point=1529 1575 e[69].melting_point=1545 1576 e[70].melting_point=819 1577 e[71].melting_point=1663 1578 e[72].melting_point=2227.0 1579 e[73].melting_point=2996 1580 e[74].melting_point=3410. 1581 e[75].melting_point=3180. 1582 e[76].melting_point=3045. 1583 e[77].melting_point=2410. 1584 e[78].melting_point=1772. 1585 e[79].melting_point=1064.43 1586 e[80].melting_point=-38.87 1587 e[81].melting_point=303.5 1588 e[82].melting_point=327.502 1589 e[83].melting_point=271.3 1590 e[84].melting_point=254. 1591 e[85].melting_point=302. 1592 e[86].melting_point=-71. 1593 e[87].melting_point=27. 1594 e[88].melting_point=700. 1595 e[89].melting_point=1050. 1596 e[90].melting_point=1750. 1597 e[91].melting_point=1554.000000 1598 e[92].melting_point=1132.3 1599 e[93].melting_point=640. 1600 e[94].melting_point=641. 1601 e[95].melting_point=994. 1602 e[96].melting_point=1340. 1603 e[97].melting_point=986. 1604 e[98].melting_point=900.0000 1605 1606 # bpt.m creates e[deg C].boiling_point 1607 e[1].boiling_point=-252.87 1608 e[2].boiling_point=-268.934 1609 e[3].boiling_point=1347 1610 e[4].boiling_point=2870.0 1611 e[5].boiling_point=2550 1612 e[6].boiling_point=4827.0 1613 e[7].boiling_point=-195.8 1614 e[8].boiling_point=-183.962 1615 e[9].boiling_point=-188.14 1616 e[10].boiling_point=-246.048 1617 e[11].boiling_point=882.9 1618 e[12].boiling_point=1090 1619 e[13].boiling_point=2467 1620 e[14].boiling_point=2355 1621 e[15].boiling_point=280 1622 e[16].boiling_point=444.674 1623 e[17].boiling_point=-34.6 1624 e[18].boiling_point=-185.7 1625 e[19].boiling_point=774 1626 e[20].boiling_point=1484 1627 e[21].boiling_point=2831 1628 e[22].boiling_point=3287 1629 e[23].boiling_point=3380 1630 e[24].boiling_point=2672 1631 e[25].boiling_point=1962 1632 e[26].boiling_point=2750 1633 e[27].boiling_point=2870 1634 e[28].boiling_point=2732 1635 e[29].boiling_point=2567 1636 e[30].boiling_point=907 1637 e[31].boiling_point=2403 1638 e[32].boiling_point=2830 1639 e[33].boiling_point=613.0 1640 e[34].boiling_point=684.9 1641 e[35].boiling_point=58.78 1642 e[36].boiling_point=-152.30 1643 e[37].boiling_point=688 1644 e[38].boiling_point=1384 1645 e[39].boiling_point=3338 1646 e[40].boiling_point=4377 1647 e[41].boiling_point=4742 1648 e[42].boiling_point=4612 1649 e[43].boiling_point=4877 1650 e[44].boiling_point=3900 1651 e[45].boiling_point=3727 1652 e[46].boiling_point=3140 1653 e[47].boiling_point=2212 1654 e[48].boiling_point=765 1655 e[49].boiling_point=2080 1656 e[50].boiling_point=2270 1657 e[51].boiling_point=1750 1658 e[52].boiling_point=989.8 1659 e[53].boiling_point=184.35 1660 e[54].boiling_point=-107.100000 1661 e[55].boiling_point=678.4 1662 e[56].boiling_point=1640 1663 e[57].boiling_point=3457 1664 e[58].boiling_point=3426 1665 e[59].boiling_point=3512 1666 e[60].boiling_point=3068 1667 e[61].boiling_point=2700 1668 e[62].boiling_point=1791 1669 e[63].boiling_point=1597 1670 e[64].boiling_point=3266 1671 e[65].boiling_point=3123 1672 e[66].boiling_point=2562 1673 e[67].boiling_point=2695 1674 e[68].boiling_point=2863 1675 e[69].boiling_point=1947 1676 e[70].boiling_point=1194 1677 e[71].boiling_point=3395 1678 e[72].boiling_point=4602 1679 e[73].boiling_point=5425 1680 e[74].boiling_point=5660 1681 e[75].boiling_point=5627 1682 e[76].boiling_point=5027 1683 e[77].boiling_point=4130 1684 e[78].boiling_point=3827 1685 e[79].boiling_point=2807 1686 e[80].boiling_point=356.58 1687 e[81].boiling_point=1457 1688 e[82].boiling_point=1740 1689 e[83].boiling_point=560 1690 e[84].boiling_point=962 1691 e[85].boiling_point=337 1692 e[86].boiling_point=-61.8 1693 e[87].boiling_point=677 1694 e[88].boiling_point=1140 1695 e[86].boiling_point=3200 1696 e[90].boiling_point=4790 1697 e[92].boiling_point=3818 1698 e[93].boiling_point=3902 1699 e[94].boiling_point=3232 1700 e[95].boiling_point=2607 1701 1702 for i in range(1,nelements+1): 1703 e[i].create_var_dict() 1704 #end for 1705 1706 #for i in range(len(e)): 1707 # e[i].create_string_representation() 1708 ##end for 1709 1710 1711 isotope_masses = obj( 1712 H = {1:1.00782503207, 2:2.0141017778, 3:3.0160492777}, 1713 He = {3:3.0160293191, 4:4.00260325415}, 1714 Li = {6:6.015122795, 7:7.01600455}, 1715 Be = {9:9.0121822}, 1716 B = {10:10.0129370, 11:11.0093054}, 1717 C = {12:12.0000000, 13:13.0033548378, 14:14.003241989}, 1718 N = {14:14.0030740048, 15:15.0001088982}, 1719 O = {16:15.99491461956, 17:16.99913170, 18:17.9991610}, 1720 F = {19:18.99840322}, 1721 Ne = {20:19.9924401754, 21:20.99384668, 22:21.991385114}, 1722 Na = {23:22.9897692809}, 1723 Mg = {24:23.985041700, 25:24.98583692, 26:25.982592929}, 1724 Al = {27:26.98153863}, 1725 Si = {28:27.9769265325, 29:28.976494700, 30:29.97377017}, 1726 P = {31:30.97376163}, 1727 S = {32:31.97207100, 33:32.97145876, 34:33.96786690, 36:35.96708076}, 1728 Cl = {35:34.96885268, 37:36.96590259}, 1729 Ar = {36:35.967545106, 38:37.9627324, 40:39.9623831225}, 1730 K = {39:38.96370668, 40:39.96399848, 41:40.96182576}, 1731 Ca = {40:39.96259098, 42:41.95861801, 43:42.9587666, 44:43.9554818, 46:45.9536926, 48:47.952534}, 1732 Sc = {45:44.9559119}, 1733 Ti = {46:45.9526316, 47:46.9517631, 48:47.9479463, 49:48.9478700, 50:49.9447912}, 1734 V = {50:49.9471585, 51:50.9439595}, 1735 Cr = {50:49.9460442, 52:51.9405075, 53:52.9406494, 54:53.9388804}, 1736 Mn = {55:54.9380451}, 1737 Fe = {54:53.9396105, 56:55.9349375, 57:56.9353940, 58:57.9332756}, 1738 Co = {59:58.9331950}, 1739 Ni = {58:57.9353429, 60:59.9307864, 61:60.9310560, 62:61.9283451, 64:63.9279660}, 1740 Cu = {63:62.9295975, 65:64.9277895}, 1741 Zn = {64:63.9291422, 66:65.9260334, 67:66.9271273, 68:67.9248442, 70:69.9253193}, 1742 Ga = {69:68.9255736, 71:70.9247013}, 1743 Ge = {70:69.9242474, 72:71.9220758, 73:72.9234589, 74:73.9211778, 76:75.9214026}, 1744 As = {75:74.9215965}, 1745 Se = {74:73.9224764, 76:75.9192136, 77:76.9199140, 78:77.9173091, 80:79.9165213, 82:81.9166994}, 1746 Br = {79:78.9183371, 81:80.9162906}, 1747 Kr = {78:77.9203648, 80:79.9163790, 82:81.9134836, 83:82.914136, 84:83.911507, 86:85.91061073}, 1748 Rb = {85:84.911789738, 87:86.909180527}, 1749 Sr = {84:83.913425, 86:85.9092602, 87:86.9088771, 88:87.9056121}, 1750 Y = {89:88.9058483}, 1751 Zr = {90:89.9047044, 91:90.9056458, 92:91.9050408, 94:93.9063152, 96:95.9082734}, 1752 Nb = {93:92.9063781}, 1753 Mo = {92:91.906811, 94:93.9050883, 95:94.9058421, 96:95.9046795, 97:96.9060215, 98:97.9054082, 100:99.907477}, 1754 Tc = {97:96.906365, 98:97.907216, 99:98.9062547}, 1755 Ru = {96:95.907598, 98:97.905287, 99:98.9059393, 100:99.9042195, 101:100.9055821, 102:101.9043493, 104:103.905433}, 1756 Rh = {103:102.905504}, 1757 Pd = {102:101.905609, 104:103.904036, 105:104.905085, 106:105.903486, 108:107.903892, 110:109.905153}, 1758 Ag = {107:106.905097, 109:108.904752}, 1759 Cd = {106:105.906459, 108:107.904184, 110:109.9030021, 111:110.9041781, 112:111.9027578, 113:112.9044017, 114:113.9033585, 116:115.904756}, 1760 In = {113:112.904058, 115:114.903878}, 1761 Sn = {112:111.904818, 114:113.902779, 115:114.903342, 116:115.901741, 117:116.902952, 118:117.901603, 119:118.903308, 120:119.9021947, 122:121.9034390, 124:123.9052739}, 1762 Sb = {121:120.9038157, 123:122.9042140}, 1763 Te = {120:119.904020, 122:121.9030439, 123:122.9042700, 124:123.9028179, 125:124.9044307, 126:125.9033117, 128:127.9044631, 130:129.9062244}, 1764 I = {127:126.904473}, 1765 Xe = {124:123.9058930, 126:125.904274, 128:127.9035313, 129:128.9047794, 130:129.9035080, 131:130.9050824, 132:131.9041535, 134:133.9053945, 136:135.907219}, 1766 Cs = {133:132.905451933}, 1767 Ba = {130:129.9063208, 132:131.9050613, 134:133.9045084, 135:134.9056886, 136:135.9045759, 137:136.9058274, 138:137.9052472}, 1768 La = {138:137.907112, 139:138.9063533}, 1769 Ce = {136:135.907172, 138:137.905991, 140:139.9054387, 142:141.909244}, 1770 Pr = {141:140.9076528}, 1771 Nd = {142:141.9077233, 143:142.9098143, 144:143.9100873, 145:144.9125736, 146:145.9131169, 148:147.916893, 150:149.920891}, 1772 Pm = {145:144.912749, 147:146.9151385}, 1773 Sm = {144:143.911999, 147:146.9148979, 148:147.9148227, 149:148.9171847, 150:149.9172755, 152:151.9197324, 154:153.9222093}, 1774 Eu = {151:150.9198502, 153:152.9212303}, 1775 Gd = {152:151.9197910, 154:153.9208656, 155:154.9226220, 156:155.9221227, 157:156.9239601, 158:157.9241039, 160:159.9270541}, 1776 Tb = {159:158.9253468}, 1777 Dy = {156:155.924283, 158:157.924409, 160:159.9251975, 161:160.9269334, 162:161.9267984, 163:162.9287312, 164:163.9291748}, 1778 Ho = {165:164.9303221}, 1779 Er = {162:161.928778, 164:163.929200, 166:165.9302931, 167:166.9320482, 168:167.9323702, 170:169.9354643}, 1780 Tm = {169:168.9342133}, 1781 Yb = {168:167.933897, 170:169.9347618, 171:170.9363258, 172:171.9363815, 173:172.9382108, 174:173.9388621, 176:175.9425717}, 1782 Lu = {175:174.9407718, 176:175.9426863}, 1783 Hf = {174:173.940046, 176:175.9414086, 177:176.9432207, 178:177.9436988, 179:178.9458161, 180:179.9465500}, 1784 Ta = {180:179.9474648, 181:180.9479958}, 1785 W = {180:179.946704, 182:181.9482042, 183:182.9502230, 184:183.9509312, 186:185.9543641}, 1786 Re = {185:184.9529550, 187:186.9557531}, 1787 Os = {184:183.9524891, 186:185.9538382, 187:186.9557505, 188:187.9558382, 189:188.9581475, 190:189.9584470, 192:191.9614807}, 1788 Ir = {191:190.9605940, 193:192.9629264}, 1789 Pt = {190:189.959932, 192:191.9610380, 194:193.9626803, 195:194.9647911, 196:195.9649515, 198:197.967893}, 1790 Au = {197:196.9665687}, 1791 Hg = {196:195.965833, 198:197.9667690, 199:198.9682799, 200:199.9683260, 201:200.9703023, 202:201.9706430, 204:203.9734939}, 1792 Tl = {203:202.9723442, 205:204.9744275}, 1793 Pb = {204:203.9730436, 206:205.9744653, 207:206.9758969, 208:207.9766521}, 1794 Bi = {209:208.9803987}, 1795 Po = {209:208.9824304, 210:209.9828737}, 1796 At = {210:209.987148, 211:210.9874963}, 1797 Rn = {211:210.990601, 220:220.0113940, 222:222.0175777}, 1798 Fr = {223:223.0197359}, 1799 Ra = {223:223.0185022, 224:224.0202118, 226:226.0254098, 228:228.0310703}, 1800 Ac = {227:227.0277521}, 1801 Th = {230:230.0331338, 232:232.0380553}, 1802 Pa = {231:231.0358840}, 1803 U = {233:233.0396352, 234:234.0409521, 235:235.0439299, 236:236.0455680, 238:238.0507882}, 1804 Np = {236:236.046570, 237:237.0481734}, 1805 Pu = {238:238.0495599, 239:239.0521634, 240:240.0538135, 241:241.0568515, 242:242.0587426, 244:244.064204}, 1806 Am = {241:241.0568291, 243:243.0613811}, 1807 Cm = {243:243.0613891, 244:244.0627526, 245:245.0654912, 246:246.0672237, 247:247.070354, 248:248.072349}, 1808 Bk = {247:247.070307, 249:249.0749867}, 1809 Cf = {249:249.0748535, 250:250.0764061, 251:251.079587, 252:252.081626}, 1810 Es = {252:252.082980}, 1811 Fm = {257:257.095105}, 1812 Md = {258:258.098431, 260:260.10365}, 1813 No = {259:259.10103}, 1814 Lr = {262:262.10963}, 1815 Rf = {265:265.11670}, 1816 Db = {268:268.12545}, 1817 Sg = {271:271.13347}, 1818 Bh = {272:272.13803}, 1819 Hs = {270:270.13465}, 1820 Mt = {276:276.15116}, 1821 Ds = {281:281.16206}, 1822 Rg = {280:280.16447}, 1823 Cn = {285:285.17411} 1824 ) 1825 1826 1827 self.nelements = nelements 1828 self.simple_elements = e 1829 1830 self.elements = obj() 1831 for i in range(1,self.nelements+1): 1832 elem = self.simple_elements[i] 1833 element = Element(elem) 1834 self.elements[elem.symbol] = element 1835 self[elem.symbol] = element 1836 #end for 1837 1838 isotopes = obj() 1839 for symbol,element in self.elements.items(): 1840 elem_isotopes = obj() 1841 for mass_number,mass in isotope_masses[symbol].items(): 1842 isotope = element.copy() 1843 isotope.atomic_weight = phys_value_dict(mass,'amu') 1844 elem_isotopes[mass_number] = isotope 1845 #end for 1846 isotopes[symbol] = elem_isotopes 1847 #end for 1848 self.isotopes = isotopes 1849 1850 #end def __init__ 1851 1852 def show(self): 1853 for i in range(self.nelements): 1854 print() 1855 print(self.elements[i].string_rep) 1856 #end for 1857 #end def show 1858#end class PeriodicTable 1859 1860 1861pt = PeriodicTable() 1862periodic_table = pt 1863ptable = pt 1864 1865 1866 1867 1868def is_element(name,symbol=False): 1869 s = name 1870 iselem = False 1871 if isinstance(name,str): 1872 iselem = name in periodic_table.elements 1873 if not iselem: 1874 nlen = len(name) 1875 if name.find('_')!=-1: 1876 s,n = name.split('_',1) 1877 elif nlen>1 and name[1:].isdigit(): 1878 s = name[0:1] 1879 elif nlen>2 and name[2:].isdigit(): 1880 s = name[0:2] 1881 #end if 1882 if len(s)==1: 1883 s = s.upper() 1884 elif len(s)==2: 1885 s = s[0].upper()+s[1].lower() 1886 #end if 1887 iselem = s in periodic_table.elements 1888 #end if 1889 #end if 1890 if symbol: 1891 return iselem,s 1892 else: 1893 return iselem 1894 #end if 1895#end def is_element 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906