Xmipp  v3.23.11-Nereus
atom_type.cpp
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1 /*-
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3  *
4  * Copyright (c) 2020 NKI/AVL, Netherlands Cancer Institute
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26 
27 #include <cmath>
28 
29 #include "cif++.hpp"
30 
31 namespace cif
32 {
33 
34 namespace data
35 {
36 
37 const float kNA = std::nanf("1");
38 
39 const atom_type_info kKnownAtoms[] =
40 {
41  { Nn, "Unknown", "Nn", 0, false, { kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // 0 Nn Unknown
42  { H, "Hydrogen", "H", 1.008f, false, { 53, 25, 37, 32, kNA, kNA, 120 } }, // 1 H Hydro­gen
43  { He, "Helium", "He", 4.0026f, false, { 31, kNA, 32, 46, kNA, kNA, 140 } }, // 2 He He­lium
44  { Li, "Lithium", "Li", 6.94f, true, { 167, 145, 134, 133, 124, kNA, 182 } }, // 3 Li Lith­ium
45  { Be, "Beryllium", "Be", 9.0122f, true, { 112, 105, 90, 102, 90, 85, kNA } }, // 4 Be Beryl­lium
46  { B, "Boron", "B", 10.81f, true, { 87, 85, 82, 85, 78, 73, kNA } }, // 5 B Boron
47  { C, "Carbon", "C", 12.011f, false, { 67, 70, 77, 75, 67, 60, 170 } }, // 6 C Carbon
48  { N, "Nitrogen", "N", 14.007f, false, { 56, 65, 75, 71, 60, 54, 155 } }, // 7 N Nitro­gen
49  { O, "Oxygen", "O", 15.999f, false, { 48, 60, 73, 63, 57, 53, 152 } }, // 8 O Oxy­gen
50  { F, "Fluorine", "F", 18.998f, false, { 42, 50, 71, 64, 59, 53, 147 } }, // 9 F Fluor­ine
51  { Ne, "Neon", "Ne", 20.180f, false, { 38, kNA, 69, 67, 96, kNA, 154 } }, // 10 Ne Neon
52  { Na, "Sodium", "Na", 22.990f, true, { 190, 180, 154, 155, 160, kNA, 227 } }, // 11 Na So­dium
53  { Mg, "Magnesium", "Mg", 24.305f, true, { 145, 150, 130, 139, 132, 127, 173 } }, // 12 Mg Magne­sium
54  { Al, "Aluminium", "Al", 26.982f, true, { 118, 125, 118, 126, 113, 111, kNA } }, // 13 Al Alumin­ium
55  { Si, "Silicon", "Si", 28.085f, true, { 111, 110, 111, 116, 107, 102, 210 } }, // 14 Si Sili­con
56  { P, "Phosphorus", "P", 30.974f, false, { 98, 100, 106, 111, 102, 94, 180 } }, // 15 P Phos­phorus
57  { S, "Sulfur", "S", 32.06f, false, { 88, 100, 102, 103, 94, 95, 180 } }, // 16 S Sulfur
58  { Cl, "Chlorine", "Cl", 35.45f, false, { 79, 100, 99, 99, 95, 93, 175 } }, // 17 Cl Chlor­ine
59  { Ar, "Argon", "Ar", 39.948f, false, { 71, kNA, 97, 96, 107, 96, 188 } }, // 18 Ar Argon
60  { K, "Potassium", "K", 39.098f, true, { 243, 220, 196, 196, 193, kNA, 275 } }, // 19 K Potas­sium
61  { Ca, "Calcium", "Ca", 40.078f, true, { 194, 180, 174, 171, 147, 133, kNA } }, // 20 Ca Cal­cium
62  { Sc, "Scandium", "Sc", 44.956f, true, { 184, 160, 144, 148, 116, 114, kNA } }, // 21 Sc Scan­dium
63  { Ti, "Titanium", "Ti", 47.867f, true, { 176, 140, 136, 136, 117, 108, kNA } }, // 22 Ti Tita­nium
64  { V, "Vanadium", "V", 50.942f, true, { 171, 135, 125, 134, 112, 106, kNA } }, // 23 V Vana­dium
65  { Cr, "Chromium", "Cr", 51.996f, true, { 166, 140, 127, 122, 111, 103, kNA } }, // 24 Cr Chrom­ium
66  { Mn, "Manganese", "Mn", 54.938f, true, { 161, 140, 139, 119, 105, 103, kNA } }, // 25 Mn Manga­nese
67  { Fe, "Iron", "Fe", 55.845f, true, { 156, 140, 125, 116, 109, 102, kNA } }, // 26 Fe Iron
68  { Co, "Cobalt", "Co", 58.933f, true, { 152, 135, 126, 111, 103, 96, kNA } }, // 27 Co Cobalt
69  { Ni, "Nickel", "Ni", 58.693f, true, { 149, 135, 121, 110, 101, 101, 163 } }, // 28 Ni Nickel
70  { Cu, "Copper", "Cu", 63.546f, true, { 145, 135, 138, 112, 115, 120, 140 } }, // 29 Cu Copper
71  { Zn, "Zinc", "Zn", 65.38f, true, { 142, 135, 131, 118, 120, kNA, 139 } }, // 30 Zn Zinc
72  { Ga, "Gallium", "Ga", 69.723f, true, { 136, 130, 126, 124, 117, 121, 187 } }, // 31 Ga Gallium
73  { Ge, "Germanium", "Ge", 72.630f, true, { 125, 125, 122, 121, 111, 114, kNA } }, // 32 Ge Germa­nium
74  { As, "Arsenic", "As", 74.922f, true, { 114, 115, 119, 121, 114, 106, 185 } }, // 33 As Arsenic
75  { Se, "Selenium", "Se", 78.971f, false, { 103, 115, 116, 116, 107, 107, 190 } }, // 34 Se Sele­nium
76  { Br, "Bromine", "Br", 79.904f, false, { 94, 115, 114, 114, 109, 110, 185 } }, // 35 Br Bromine
77  { Kr, "Krypton", "Kr", 83.798f, false, { 88, kNA, 110, 117, 121, 108, 202 } }, // 36 Kr Kryp­ton
78  { Rb, "Rubidium", "Rb", 85.468f, true, { 265, 235, 211, 210, 202, kNA, kNA } }, // 37 Rb Rubid­ium
79  { Sr, "Strontium", "Sr", 87.62f, true, { 219, 200, 192, 185, 157, 139, kNA } }, // 38 Sr Stront­ium
80  { Y, "Yttrium", "Y", 88.906f, true, { 212, 180, 162, 163, 130, 124, kNA } }, // 39 Y Yttrium
81  { Zr, "Zirconium", "Zr", 91.224f, true, { 206, 155, 148, 154, 127, 121, kNA } }, // 40 Zr Zirco­nium
82  { Nb, "Niobium", "Nb", 92.906f, true, { 198, 145, 137, 147, 125, 116, kNA } }, // 41 Nb Nio­bium
83  { Mo, "Molybdenum", "Mo", 95.95f, true, { 190, 145, 145, 138, 121, 113, kNA } }, // 42 Mo Molyb­denum
84  { Tc, "Technetium", "Tc", 98, true, { 183, 135, 156, 128, 120, 110, kNA } }, // 43 Tc Tech­netium
85  { Ru, "Ruthenium", "Ru", 101.07f, true, { 178, 130, 126, 125, 114, 103, kNA } }, // 44 Ru Ruthe­nium
86  { Rh, "Rhodium", "Rh", 102.91f, true, { 173, 135, 135, 125, 110, 106, kNA } }, // 45 Rh Rho­dium
87  { Pd, "Palladium", "Pd", 106.42f, true, { 169, 140, 131, 120, 117, 112, 163 } }, // 46 Pd Pallad­ium
88  { Ag, "Silver", "Ag", 107.87f, true, { 165, 160, 153, 128, 139, 137, 172 } }, // 47 Ag Silver
89  { Cd, "Cadmium", "Cd", 112.41f, true, { 161, 155, 148, 136, 144, kNA, 158 } }, // 48 Cd Cad­mium
90  { In, "Indium", "In", 114.82f, true, { 156, 155, 144, 142, 136, 146, 193 } }, // 49 In Indium
91  { Sn, "Tin", "Sn", 118.71f, true, { 145, 145, 141, 140, 130, 132, 217 } }, // 50 Sn Tin
92  { Sb, "Antimony", "Sb", 121.76f, false, { 133, 145, 138, 140, 133, 127, kNA } }, // 51 Sb Anti­mony
93  { Te, "Tellurium", "Te", 127.60f, false, { 123, 140, 135, 136, 128, 121, 206 } }, // 52 Te Tellurium
94  { I, "Iodine", "I", 126.90f, false, { 115, 140, 133, 133, 129, 125, 198 } }, // 53 I Iodine
95  { Xe, "Xenon", "Xe", 131.29f, false, { 108, kNA, 130, 131, 135, 122, 216 } }, // 54 Xe Xenon
96  { Cs, "Caesium", "Cs", 132.91f, true, { 298, 260, 225, 232, 209, kNA, kNA } }, // 55 Cs Cae­sium
97  { Ba, "Barium", "Ba", 137.33f, true, { 253, 215, 198, 196, 161, 149, kNA } }, // 56 Ba Ba­rium
98  { La, "Lanthanum", "La", 138.91f, true, { kNA, 195, 169, 180, 139, 139, kNA } }, // 57 La Lan­thanum
99  { Ce, "Cerium", "Ce", 140.12f, true, { kNA, 185, kNA, 163, 137, 131, kNA } }, // 58 Ce Cerium
100  { Pr, "Praseodymium", "Pr", 140.91f, true, { 247, 185, kNA, 176, 138, 128, kNA } }, // 59 Pr Praseo­dymium
101  { Nd, "Neodymium", "Nd", 144.24f, true, { 206, 185, kNA, 174, 137, kNA, kNA } }, // 60 Nd Neo­dymium
102  { Pm, "Promethium", "Pm", 145, true, { 205, 185, kNA, 173, 135, kNA, kNA } }, // 61 Pm Prome­thium
103  { Sm, "Samarium", "Sm", 150.36f, true, { 238, 185, kNA, 172, 134, kNA, kNA } }, // 62 Sm Sama­rium
104  { Eu, "Europium", "Eu", 151.96f, true, { 231, 185, kNA, 168, 134, kNA, kNA } }, // 63 Eu Europ­ium
105  { Gd, "Gadolinium", "Gd", 157.25f, true, { 233, 180, kNA, 169, 135, 132, kNA } }, // 64 Gd Gadolin­ium
106  { Tb, "Terbium", "Tb", 158.93f, true, { 225, 175, kNA, 168, 135, kNA, kNA } }, // 65 Tb Ter­bium
107  { Dy, "Dysprosium", "Dy", 162.50f, true, { 228, 175, kNA, 167, 133, kNA, kNA } }, // 66 Dy Dyspro­sium
108  { Ho, "Holmium", "Ho", 164.93f, true, { 226, 175, kNA, 166, 133, kNA, kNA } }, // 67 Ho Hol­mium
109  { Er, "Erbium", "Er", 167.26f, true, { 226, 175, kNA, 165, 133, kNA, kNA } }, // 68 Er Erbium
110  { Tm, "Thulium", "Tm", 168.93f, true, { 222, 175, kNA, 164, 131, kNA, kNA } }, // 69 Tm Thulium
111  { Yb, "Ytterbium", "Yb", 173.05f, true, { 222, 175, kNA, 170, 129, kNA, kNA } }, // 70 Yb Ytter­bium
112  { Lu, "Lutetium", "Lu", 174.97f, true, { 217, 175, 160, 162, 131, 131, kNA } }, // 71 Lu Lute­tium
113  { Hf, "Hafnium", "Hf", 178.49f, true, { 208, 155, 150, 152, 128, 122, kNA } }, // 72 Hf Haf­nium
114  { Ta, "Tantalum", "Ta", 180.95f, true, { 200, 145, 138, 146, 126, 119, kNA } }, // 73 Ta Tanta­lum
115  { W, "Tungsten", "W", 183.84f, true, { 193, 135, 146, 137, 120, 115, kNA } }, // 74 W Tung­sten
116  { Re, "Rhenium", "Re", 186.21f, true, { 188, 135, 159, 131, 119, 110, kNA } }, // 75 Re Rhe­nium
117  { Os, "Osmium", "Os", 190.23f, true, { 185, 130, 128, 129, 116, 109, kNA } }, // 76 Os Os­mium
118  { Ir, "Iridium", "Ir", 192.22f, true, { 180, 135, 137, 122, 115, 107, kNA } }, // 77 Ir Iridium
119  { Pt, "Platinum", "Pt", 195.08f, true, { 177, 135, 128, 123, 112, 110, 175 } }, // 78 Pt Plat­inum
120  { Au, "Gold", "Au", 196.97f, true, { 174, 135, 144, 124, 121, 123, 166 } }, // 79 Au Gold
121  { Hg, "Mercury", "Hg", 200.59f, true, { 171, 150, 149, 133, 142, kNA, 155 } }, // 80 Hg Mer­cury
122  { Tl, "Thallium", "Tl", 204.38f, true, { 156, 190, 148, 144, 142, 150, 196 } }, // 81 Tl Thallium
123  { Pb, "Lead", "Pb", 207.2f, true, { 154, 180, 147, 144, 135, 137, 202 } }, // 82 Pb Lead
124  { Bi, "Bismuth", "Bi", 208.98f, true, { 143, 160, 146, 151, 141, 135, kNA } }, // 83 Bi Bis­muth
125  { Po, "Polonium", "Po", 209, true, { 135, 190, kNA, 145, 135, 129, kNA } }, // 84 Po Polo­nium
126  { At, "Astatine", "At", 210, false, { 127, kNA, kNA, 147, 138, 138, kNA } }, // 85 At Asta­tine
127  { Rn, "Radon", "Rn", 222, false, { 120, kNA, 145, 142, 145, 133, kNA } }, // 86 Rn Radon
128  { Fr, "Francium", "Fr", 223, true, { kNA, kNA, kNA, 223, 218, kNA, kNA } }, // 87 Fr Fran­cium
129  { Ra, "Radium", "Ra", 226, true, { kNA, 215, kNA, 201, 173, 159, kNA } }, // 88 Ra Ra­dium
130  { Ac, "Actinium", "Ac", 227, true, { kNA, 195, kNA, 186, 153, 140, kNA } }, // 89 Ac Actin­ium
131  { Th, "Thorium", "Th", 232.04f, true, { kNA, 180, kNA, 175, 143, 136, kNA } }, // 90 Th Thor­ium
132  { Pa, "Protactinium", "Pa", 231.04f, true, { kNA, 180, kNA, 169, 138, 129, kNA } }, // 91 Pa Protac­tinium
133  { U, "Uranium", "U", 238.03f, true, { kNA, 175, kNA, 170, 134, 118, 186 } }, // 92 U Ura­nium
134  { Np, "Neptunium", "Np", 237, true, { kNA, 175, kNA, 171, 136, 116, kNA } }, // 93 Np Neptu­nium
135  { Pu, "Plutonium", "Pu", 244, true, { kNA, 175, kNA, 172, 135, kNA, kNA } }, // 94 Pu Pluto­nium
136  { Am, "Americium", "Am", 243, true, { kNA, 175, kNA, 166, 135, kNA, kNA } }, // 95 Am Ameri­cium
137  { Cm, "Curium", "Cm", 247, true, { kNA, kNA, kNA, 166, 136, kNA, kNA } }, // 96 Cm Curium
138  { Bk, "Berkelium", "Bk", 247, true, { kNA, kNA, kNA, 168, 139, kNA, kNA } }, // 97 Bk Berkel­ium
139  { Cf, "Californium", "Cf", 251, true, { kNA, kNA, kNA, 168, 140, kNA, kNA } }, // 98 Cf Califor­nium
140  { Es, "Einsteinium", "Es", 252, true, { kNA, kNA, kNA, 165, 140, kNA, kNA } }, // 99 Es Einstei­nium
141  { Fm, "Fermium", "Fm", 257, true, { kNA, kNA, kNA, 167, kNA, kNA, kNA } }, // 100 Fm Fer­mium
142  { Md, "Mendelevium", "Md", 258, true, { kNA, kNA, kNA, 173, 139, kNA, kNA } }, // 101 Md Mende­levium
143  { No, "Nobelium", "No", 259, true, { kNA, kNA, kNA, 176, kNA, kNA, kNA } }, // 102 No Nobel­ium
144  { Lr, "Lawrencium", "Lr", 266, true, { kNA, kNA, kNA, 161, 141, kNA, kNA } }, // 103 Lr Lawren­cium
145  { Rf, "Rutherfordium", "Rf", 267, true, { kNA, kNA, kNA, 157, 140, 131, kNA } }, // 104 Rf Ruther­fordium
146  { Db, "Dubnium", "Db", 268, true, { kNA, kNA, kNA, 149, 136, 126, kNA } }, // 105 Db Dub­nium
147  { Sg, "Seaborgium", "Sg", 269, true, { kNA, kNA, kNA, 143, 128, 121, kNA } }, // 106 Sg Sea­borgium
148  { Bh, "Bohrium", "Bh", 270, true, { kNA, kNA, kNA, 141, 128, 119, kNA } }, // 107 Bh Bohr­ium
149  { Hs, "Hassium", "Hs", 277, true, { kNA, kNA, kNA, 134, 125, 118, kNA } }, // 108 Hs Has­sium
150  { Mt, "Meitnerium", "Mt", 278, true, { kNA, kNA, kNA, 129, 125, 113, kNA } }, // 109 Mt Meit­nerium
151  { Ds, "Darmstadtium", "Ds", 281, true, { kNA, kNA, kNA, 128, 116, 112, kNA } }, // 110 Ds Darm­stadtium
152  { Rg, "Roentgenium", "Rg", 282, true, { kNA, kNA, kNA, 121, 116, 118, kNA } }, // 111 Rg Roent­genium
153  { Cn, "Copernicium", "Cn", 285, true, { kNA, kNA, kNA, 122, 137, 130, kNA } }, // 112 Cn Coper­nicium
154  { Nh, "Nihonium", "Nh", 286, true, { kNA, kNA, kNA, 136, kNA, kNA, kNA } }, // 113 Nh Nihon­ium
155  { Fl, "Flerovium", "Fl", 289, true, { kNA, kNA, kNA, 143, kNA, kNA, kNA } }, // 114 Fl Flerov­ium
156  { Mc, "Moscovium", "Mc", 290, true, { kNA, kNA, kNA, 162, kNA, kNA, kNA } }, // 115 Mc Moscov­ium
157  { Lv, "Livermorium", "Lv", 293, true, { kNA, kNA, kNA, 175, kNA, kNA, kNA } }, // 116 Lv Liver­morium
158  { Ts, "Tennessine", "Ts", 294, true, { kNA, kNA, kNA, 165, kNA, kNA, kNA } }, // 117 Ts Tenness­ine
159  { Og, "Oganesson", "Og", 294, true, { kNA, kNA, kNA, 157, kNA, kNA, kNA } }, // 118 Og Oga­nesson
160 
161  { D, "Deuterium", "D", 2.014f, false, { 53, 25, 37, 32, kNA, kNA, 120 } }, // 1 D Deuterium
162 };
163 
164 uint32_t kKnownAtomsCount = sizeof(kKnownAtoms) / sizeof(atom_type_info);
165 
166 // --------------------------------------------------------------------
167 // Crystal ionic radii, as taken from Wikipedia (https://en.m.wikipedia.org/wiki/Ionic_radius)
168 
169 const struct ionic_radii
170 {
171  atom_type type;
172  float radii[11];
173 } kCrystalIonicRadii[] = {
174  { H, { kNA, kNA, 208, -4, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Hydrogen
175  { Li, { kNA, kNA, kNA, 90, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Lithium
176  { Be, { kNA, kNA, kNA, kNA, 59, kNA, kNA, kNA, kNA, kNA, kNA } }, // Beryllium
177  { B, { kNA, kNA, kNA, kNA, kNA, 41, kNA, kNA, kNA, kNA, kNA } }, // Boron
178  { C, { kNA, kNA, kNA, kNA, kNA, kNA, 30, kNA, kNA, kNA, kNA } }, // Carbon
179  { N, { 132, kNA, kNA, kNA, kNA, 30, kNA, 27, kNA, kNA, kNA } }, // Nitrogen
180  { O, { kNA, 126, kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Oxygen
181  { F, { kNA, kNA, 119, kNA, kNA, kNA, kNA, kNA, kNA, 22, kNA } }, // Fluorine
182  { Na, { kNA, kNA, kNA, 116, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Sodium
183  { Mg, { kNA, kNA, kNA, kNA, 86, kNA, kNA, kNA, kNA, kNA, kNA } }, // Magnesium
184  { Al, { kNA, kNA, kNA, kNA, kNA, 67.5f, kNA, kNA, kNA, kNA, kNA } }, // Aluminium
185  { Si, { kNA, kNA, kNA, kNA, kNA, kNA, 54, kNA, kNA, kNA, kNA } }, // Silicon
186  { P, { kNA, kNA, kNA, kNA, kNA, 58, kNA, 52, kNA, kNA, kNA } }, // Phosphorus
187  { S, { kNA, 170, kNA, kNA, kNA, kNA, 51, kNA, 43, kNA, kNA } }, // Sulfur
188  { Cl, { kNA, kNA, 181, kNA, kNA, kNA, kNA, 26, kNA, 41, kNA } }, // Chlorine
189  { K, { kNA, kNA, kNA, 152, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Potassium
190  { Ca, { kNA, kNA, kNA, kNA, 114, kNA, kNA, kNA, kNA, kNA, kNA } }, // Calcium
191  { Sc, { kNA, kNA, kNA, kNA, kNA, 88.5f, kNA, kNA, kNA, kNA, kNA } }, // Scandium
192  { Ti, { kNA, kNA, kNA, kNA, 100, 81, 74.5f, kNA, kNA, kNA, kNA } }, // Titanium
193  { V, { kNA, kNA, kNA, kNA, 93, 78, 72, 68, kNA, kNA, kNA } }, // Vanadium
194  { Cr, { kNA, kNA, kNA, kNA, 87, 75.5f, 69, 63, 58, kNA, kNA } }, // Chromium ls
195  // { Cr,{ kNA, kNA, kNA, kNA, 94, kNA, kNA, kNA, kNA, kNA, kNA } }, // Chromium hs
196  { Mn, { kNA, kNA, kNA, kNA, 81, 72, 67, 47, 39.5f, 60, kNA } }, // Manganese ls
197  // { Mn,{ kNA, kNA, kNA, kNA, 97, 78.5f, kNA, kNA, kNA, kNA, kNA } }, // Manganese hs
198  { Fe, { kNA, kNA, kNA, kNA, 75, 69, 72.5f, kNA, 39, kNA, kNA } }, // Iron ls
199  // { Fe,{ kNA, kNA, kNA, kNA, 92, 78.5f, kNA, kNA, kNA, kNA, kNA } }, // Iron hs
200  { Co, { kNA, kNA, kNA, kNA, 79, 68.5f, kNA, kNA, kNA, kNA, kNA } }, // Cobalt ls
201  // { Co,{ kNA, kNA, kNA, kNA, 88.5f, 75, 67, kNA, kNA, kNA, kNA } }, // Cobalt hs
202  { Ni, { kNA, kNA, kNA, kNA, 83, 70, 62, kNA, kNA, kNA, kNA } }, // Nickel ls
203  // { Ni,{ kNA, kNA, kNA, kNA, kNA, 74, kNA, kNA, kNA, kNA, kNA } }, // Nickel hs
204  { Cu, { kNA, kNA, kNA, 91, 87, 68, kNA, kNA, kNA, kNA, kNA } }, // Copper
205  { Zn, { kNA, kNA, kNA, kNA, 88 , kNA, kNA, kNA, kNA, kNA, kNA } }, // Zinc
206  { Ga, { kNA, kNA, kNA, kNA, kNA, 76, kNA, kNA, kNA, kNA, kNA } }, // Gallium
207  { Ge, { kNA, kNA, kNA, kNA, 87, kNA, 67, kNA, kNA, kNA, kNA } }, // Germanium
208  { As, { kNA, kNA, kNA, kNA, kNA, 72, kNA, 60, kNA, kNA, kNA } }, // Arsenic
209  { Se, { kNA, 184, kNA, kNA, kNA, kNA, 64, kNA, 56, kNA, kNA } }, // Selenium
210  { Br, { kNA, kNA, 182, kNA, kNA, 73, kNA, 45, kNA, 53, kNA } }, // Bromine
211  { Rb, { kNA, kNA, kNA, 166, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Rubidium
212  { Sr, { kNA, kNA, kNA, kNA, 132, kNA, kNA, kNA, kNA, kNA, kNA } }, // Strontium
213  { Y, { kNA, kNA, kNA, kNA, kNA, 104, kNA, kNA, kNA, kNA, kNA } }, // Yttrium
214  { Zr, { kNA, kNA, kNA, kNA, kNA, kNA, 86, kNA, kNA, kNA, kNA } }, // Zirconium
215  { Nb, { kNA, kNA, kNA, kNA, kNA, 86, 82, 78, kNA, kNA, kNA } }, // Niobium
216  { Mo, { kNA, kNA, kNA, kNA, kNA, 83, 79, 75, 73, kNA, kNA } }, // Molybdenum
217  { Tc, { kNA, kNA, kNA, kNA, kNA, kNA, 78.5f, 74, kNA, 70, kNA } }, // Technetium
218  { Ru, { kNA, kNA, kNA, kNA, kNA, 82, 76, 70.5f, kNA, 52, 150 } }, // Ruthenium
219  { Rh, { kNA, kNA, kNA, kNA, kNA, 80.5f, 74, 69, kNA, kNA, kNA } }, // Rhodium
220  { Pd, { kNA, kNA, kNA, 73, 100, 90, 75.5f, kNA, kNA, kNA, kNA } }, // Palladium
221  { Ag, { kNA, kNA, kNA, 129, 108, 89, kNA, kNA, kNA, kNA, kNA } }, // Silver
222  { Cd, { kNA, kNA, kNA, kNA, 109, kNA, kNA, kNA, kNA, kNA, kNA } }, // Cadmium
223  { In, { kNA, kNA, kNA, kNA, kNA, 94, kNA, kNA, kNA, kNA, kNA } }, // Indium
224  { Sn, { kNA, kNA, kNA, kNA, kNA, kNA, 83, kNA, kNA, kNA, kNA } }, // Tin
225  { Sb, { kNA, kNA, kNA, kNA, kNA, 90, kNA, 74, kNA, kNA, kNA } }, // Antimony
226  { Te, { kNA, 207, kNA, kNA, kNA, kNA, 111, kNA, 70, kNA, kNA } }, // Tellurium
227  { I, { kNA, kNA, 206, kNA, kNA, kNA, kNA, 109, kNA, 67, kNA } }, // Iodine
228  { Xe, { kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA, 62 } }, // Xenon
229  { Cs, { kNA, kNA, kNA, 167, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Caesium
230  { Ba, { kNA, kNA, kNA, kNA, 149, kNA, kNA, kNA, kNA, kNA, kNA } }, // Barium
231  { La, { kNA, kNA, kNA, kNA, kNA, 117.2f, kNA, kNA, kNA, kNA, kNA } }, // Lanthanum
232  { Ce, { kNA, kNA, kNA, kNA, kNA, 115, 101, kNA, kNA, kNA, kNA } }, // Cerium
233  { Pr, { kNA, kNA, kNA, kNA, kNA, 113, 99, kNA, kNA, kNA, kNA } }, // Praseodymium
234  { Nd, { kNA, kNA, kNA, kNA, 143, 112.3f, kNA, kNA, kNA, kNA, kNA } }, // Neodymium
235  { Pm, { kNA, kNA, kNA, kNA, kNA, 111, kNA, kNA, kNA, kNA, kNA } }, // Promethium
236  { Sm, { kNA, kNA, kNA, kNA, 136, 109.8f, kNA, kNA, kNA, kNA, kNA } }, // Samarium
237  { Eu, { kNA, kNA, kNA, kNA, 131, 108.7f, kNA, kNA, kNA, kNA, kNA } }, // Europium
238  { Gd, { kNA, kNA, kNA, kNA, kNA, 107.8f, kNA, kNA, kNA, kNA, kNA } }, // Gadolinium
239  { Tb, { kNA, kNA, kNA, kNA, kNA, 106.3f, 90, kNA, kNA, kNA, kNA } }, // Terbium
240  { Dy, { kNA, kNA, kNA, kNA, 121, 105.2f, kNA, kNA, kNA, kNA, kNA } }, // Dysprosium
241  { Ho, { kNA, kNA, kNA, kNA, kNA, 104.1f, kNA, kNA, kNA, kNA, kNA } }, // Holmium
242  { Er, { kNA, kNA, kNA, kNA, kNA, 103, kNA, kNA, kNA, kNA, kNA } }, // Erbium
243  { Tm, { kNA, kNA, kNA, kNA, 117, 102, kNA, kNA, kNA, kNA, kNA } }, // Thulium
244  { Yb, { kNA, kNA, kNA, kNA, 116, 100.8f, kNA, kNA, kNA, kNA, kNA } }, // Ytterbium
245  { Lu, { kNA, kNA, kNA, kNA, kNA, 100.1f, kNA, kNA, kNA, kNA, kNA } }, // Lutetium
246  { Hf, { kNA, kNA, kNA, kNA, kNA, kNA, 85, kNA, kNA, kNA, kNA } }, // Hafnium
247  { Ta, { kNA, kNA, kNA, kNA, kNA, 86, 82, 78, kNA, kNA, kNA } }, // Tantalum
248  { W, { kNA, kNA, kNA, kNA, kNA, kNA, 80, 76, 74, kNA, kNA } }, // Tungsten
249  { Re, { kNA, kNA, kNA, kNA, kNA, kNA, 77, 72, 69, 67, kNA } }, // Rhenium
250  { Os, { kNA, kNA, kNA, kNA, kNA, kNA, 77, 71.5f, 68.5f, 66.5f, 53 } }, // Osmium
251  { Ir, { kNA, kNA, kNA, kNA, kNA, 82, 76.5f, 71, kNA, kNA, kNA } }, // Iridium
252  { Pt, { kNA, kNA, kNA, kNA, 94, kNA, 76.5f, 71, kNA, kNA, kNA } }, // Platinum
253  { Au, { kNA, kNA, kNA, 151, kNA, 99, kNA, 71, kNA, kNA, kNA } }, // Gold
254  { Hg, { kNA, kNA, kNA, 133, 116, kNA, kNA, kNA, kNA, kNA, kNA } }, // Mercury
255  { Tl, { kNA, kNA, kNA, 164, kNA, 102.5f, kNA, kNA, kNA, kNA, kNA } }, // Thallium
256  { Pb, { kNA, kNA, kNA, kNA, 133, kNA, 91.5f, kNA, kNA, kNA, kNA } }, // Lead
257  { Bi, { kNA, kNA, kNA, kNA, kNA, 117, kNA, 90, kNA, kNA, kNA } }, // Bismuth
258  { Po, { kNA, kNA, kNA, kNA, kNA, kNA, 108, kNA, 81, kNA, kNA } }, // Polonium
259  { At, { kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA, 76, kNA } }, // Astatine
260  { Fr, { kNA, kNA, kNA, 194, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Francium
261  { Ra, { kNA, kNA, kNA, kNA, 162, kNA, kNA, kNA, kNA, kNA, kNA } }, // Radium
262  { Ac, { kNA, kNA, kNA, kNA, kNA, 126, kNA, kNA, kNA, kNA, kNA } }, // Actinium
263  { Th, { kNA, kNA, kNA, kNA, kNA, kNA, 108, kNA, kNA, kNA, kNA } }, // Thorium
264  { Pa, { kNA, kNA, kNA, kNA, kNA, 116, 104, 92, kNA, kNA, kNA } }, // Protactinium
265  { U, { kNA, kNA, kNA, kNA, kNA, 116.5f, 103, 90, 87, kNA, kNA } }, // Uranium
266  { Np, { kNA, kNA, kNA, kNA, 124, 115, 101, 89, 86, 85, kNA } }, // Neptunium
267  { Pu, { kNA, kNA, kNA, kNA, kNA, 114, 100, 88, 85, kNA, kNA } }, // Plutonium
268  { Am, { kNA, kNA, kNA, kNA, 140, 111.5f, 99, kNA, kNA, kNA, kNA } }, // Americium
269  { Cm, { kNA, kNA, kNA, kNA, kNA, 111, 99, kNA, kNA, kNA, kNA } }, // Curium
270  { Bk, { kNA, kNA, kNA, kNA, kNA, 110, 97, kNA, kNA, kNA, kNA } }, // Berkelium
271  { Cf, { kNA, kNA, kNA, kNA, kNA, 109, 96.1f, kNA, kNA, kNA, kNA } }, // Californium
272  { Es, { kNA, kNA, kNA, kNA, kNA, 92.8f, kNA, kNA, kNA, kNA, kNA } }, // Einsteinium
273 }, kEffectiveIonicRadii[] = {
274  { H, { kNA, kNA, 139.9f, -18, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Hydrogen
275  { Li, { kNA, kNA, kNA, 76, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Lithium
276  { Be, { kNA, kNA, kNA, kNA, 45, kNA, kNA, kNA, kNA, kNA, kNA } }, // Beryllium
277  { B, { kNA, kNA, kNA, kNA, kNA, 27, kNA, kNA, kNA, kNA, kNA } }, // Boron
278  { C, { kNA, kNA, kNA, kNA, kNA, kNA, 16, kNA, kNA, kNA, kNA } }, // Carbon
279  { N, { 146, kNA, kNA, kNA, kNA, 16, kNA, 13, kNA, kNA, kNA } }, // Nitrogen
280  { O, { kNA, 140, kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Oxygen
281  { F, { kNA, kNA, 133, kNA, kNA, kNA, kNA, kNA, kNA, 8, kNA } }, // Fluorine
282  { Na, { kNA, kNA, kNA, 102, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Sodium
283  { Mg, { kNA, kNA, kNA, kNA, 72, kNA, kNA, kNA, kNA, kNA, kNA } }, // Magnesium
284  { Al, { kNA, kNA, kNA, kNA, kNA, 53.5f, kNA, kNA, kNA, kNA, kNA } }, // Aluminium
285  { Si, { kNA, kNA, kNA, kNA, kNA, kNA, 40, kNA, kNA, kNA, kNA } }, // Silicon
286  { P, { 212, kNA, kNA, kNA, kNA, 44, kNA, 38, kNA, kNA, kNA } }, // Phosphorus
287  { S, { kNA, 184, kNA, kNA, kNA, kNA, 37, kNA, 29, kNA, kNA } }, // Sulfur
288  { Cl, { kNA, kNA, 181, kNA, kNA, kNA, kNA, 12, kNA, 27, kNA } }, // Chlorine
289  { K, { kNA, kNA, kNA, 138, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Potassium
290  { Ca, { kNA, kNA, kNA, kNA, 100, kNA, kNA, kNA, kNA, kNA, kNA } }, // Calcium
291  { Sc, { kNA, kNA, kNA, kNA, kNA, 74.5f, kNA, kNA, kNA, kNA, kNA } }, // Scandium
292  { Ti, { kNA, kNA, kNA, kNA, 86, 67, 60.5f, kNA, kNA, kNA, kNA } }, // Titanium
293  { V, { kNA, kNA, kNA, kNA, 79, 64, 58, 54, kNA, kNA, kNA } }, // Vanadium
294  { Cr, { kNA, kNA, kNA, kNA, 73, 61.5f, 55, 49, 44, kNA, kNA } }, // Chromium ls
295  { Cr, { kNA, kNA, kNA, kNA, 80, kNA, kNA, kNA, kNA, kNA, kNA } }, // Chromium hs
296  { Mn, { kNA, kNA, kNA, kNA, 67, 58, 53, 33, 25.5f, 46, kNA } }, // Manganese ls
297  { Mn, { kNA, kNA, kNA, kNA, 83, 64.5f, kNA, kNA, kNA, kNA, kNA } }, // Manganese hs
298  { Fe, { kNA, kNA, kNA, kNA, 61, 55, 58.5f, kNA, 25, kNA, kNA } }, // Iron ls
299  { Fe, { kNA, kNA, kNA, kNA, 78, 64.5f, kNA, kNA, kNA, kNA, kNA } }, // Iron hs
300  { Co, { kNA, kNA, kNA, kNA, 65, 54.5f, kNA, kNA, kNA, kNA, kNA } }, // Cobalt ls
301  { Co, { kNA, kNA, kNA, kNA, 74.5f, 61, 53, kNA, kNA, kNA, kNA } }, // Cobalt hs
302  { Ni, { kNA, kNA, kNA, kNA, 69, 56, 48, kNA, kNA, kNA, kNA } }, // Nickel ls
303  { Ni, { kNA, kNA, kNA, kNA, kNA, 60, kNA, kNA, kNA, kNA, kNA } }, // Nickel hs
304  { Cu, { kNA, kNA, kNA, 77, 73, 54, kNA, kNA, kNA, kNA, kNA } }, // Copper
305  { Zn, { kNA, kNA, kNA, kNA, 74, kNA, kNA, kNA, kNA, kNA, kNA } }, // Zinc
306  { Ga, { kNA, kNA, kNA, kNA, kNA, 62, kNA, kNA, kNA, kNA, kNA } }, // Gallium
307  { Ge, { kNA, kNA, kNA, kNA, 73, kNA, 53, kNA, kNA, kNA, kNA } }, // Germanium
308  { As, { kNA, kNA, kNA, kNA, kNA, 58, kNA, 46, kNA, kNA, kNA } }, // Arsenic
309  { Se, { kNA, 198, kNA, kNA, kNA, kNA, 50, kNA, 42, kNA, kNA } }, // Selenium
310  { Br, { kNA, kNA, 196, kNA, kNA, 59, kNA, 31, kNA, 39, kNA } }, // Bromine
311  { Rb, { kNA, kNA, kNA, 152, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Rubidium
312  { Sr, { kNA, kNA, kNA, kNA, 118, kNA, kNA, kNA, kNA, kNA, kNA } }, // Strontium
313  { Y, { kNA, kNA, kNA, kNA, kNA, 90, kNA, kNA, kNA, kNA, kNA } }, // Yttrium
314  { Zr, { kNA, kNA, kNA, kNA, kNA, kNA, 72, kNA, kNA, kNA, kNA } }, // Zirconium
315  { Nb, { kNA, kNA, kNA, kNA, kNA, 72, 68, 64, kNA, kNA, kNA } }, // Niobium
316  { Mo, { kNA, kNA, kNA, kNA, kNA, 69, 65, 61, 59, kNA, kNA } }, // Molybdenum
317  { Tc, { kNA, kNA, kNA, kNA, kNA, kNA, 64.5f, 60, kNA, 56, kNA } }, // Technetium
318  { Ru, { kNA, kNA, kNA, kNA, kNA, 68, 62, 56.5f, kNA, 38, 36 } }, // Ruthenium
319  { Rh, { kNA, kNA, kNA, kNA, kNA, 66.5f, 60, 55, kNA, kNA, kNA } }, // Rhodium
320  { Pd, { kNA, kNA, kNA, 59, 86, 76, 61.5f, kNA, kNA, kNA, kNA } }, // Palladium
321  { Ag, { kNA, kNA, kNA, 115, 94, 75, kNA, kNA, kNA, kNA, kNA } }, // Silver
322  { Cd, { kNA, kNA, kNA, kNA, 95, kNA, kNA, kNA, kNA, kNA, kNA } }, // Cadmium
323  { In, { kNA, kNA, kNA, kNA, kNA, 80, kNA, kNA, kNA, kNA, kNA } }, // Indium
324  { Sn, { kNA, kNA, kNA, kNA, 118, kNA, 69, kNA, kNA, kNA, kNA } }, // Tin
325  { Sb, { kNA, kNA, kNA, kNA, kNA, 76, kNA, 60, kNA, kNA, kNA } }, // Antimony
326  { Te, { kNA, 221, kNA, kNA, kNA, kNA, 97, kNA, 56, kNA, kNA } }, // Tellurium
327  { I, { kNA, kNA, 220, kNA, kNA, kNA, kNA, 95, kNA, 53, kNA } }, // Iodine
328  { Xe, { kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA, 48 } }, // Xenon
329  { Cs, { kNA, kNA, kNA, 167, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Caesium
330  { Ba, { kNA, kNA, kNA, kNA, 135, kNA, kNA, kNA, kNA, kNA, kNA } }, // Barium
331  { La, { kNA, kNA, kNA, kNA, kNA, 103.2f, kNA, kNA, kNA, kNA, kNA } }, // Lanthanum
332  { Ce, { kNA, kNA, kNA, kNA, kNA, 101, 87, kNA, kNA, kNA, kNA } }, // Cerium
333  { Pr, { kNA, kNA, kNA, kNA, kNA, 99, 85, kNA, kNA, kNA, kNA } }, // Praseodymium
334  { Nd, { kNA, kNA, kNA, kNA, 129, 98.3f, kNA, kNA, kNA, kNA, kNA } }, // Neodymium
335  { Pm, { kNA, kNA, kNA, kNA, kNA, 97, kNA, kNA, kNA, kNA, kNA } }, // Promethium
336  { Sm, { kNA, kNA, kNA, kNA, 122, 95.8f, kNA, kNA, kNA, kNA, kNA } }, // Samarium
337  { Eu, { kNA, kNA, kNA, kNA, 117, 94.7f, kNA, kNA, kNA, kNA, kNA } }, // Europium
338  { Gd, { kNA, kNA, kNA, kNA, kNA, 93.5f, kNA, kNA, kNA, kNA, kNA } }, // Gadolinium
339  { Tb, { kNA, kNA, kNA, kNA, kNA, 92.3f, 76, kNA, kNA, kNA, kNA } }, // Terbium
340  { Dy, { kNA, kNA, kNA, kNA, 107, 91.2f, kNA, kNA, kNA, kNA, kNA } }, // Dysprosium
341  { Ho, { kNA, kNA, kNA, kNA, kNA, 90.1f, kNA, kNA, kNA, kNA, kNA } }, // Holmium
342  { Er, { kNA, kNA, kNA, kNA, kNA, 89, kNA, kNA, kNA, kNA, kNA } }, // Erbium
343  { Tm, { kNA, kNA, kNA, kNA, 103, 88, kNA, kNA, kNA, kNA, kNA } }, // Thulium
344  { Yb, { kNA, kNA, kNA, kNA, 102, 86.8f, kNA, kNA, kNA, kNA, kNA } }, // Ytterbium
345  { Lu, { kNA, kNA, kNA, kNA, kNA, 86.1f, kNA, kNA, kNA, kNA, kNA } }, // Lutetium
346  { Hf, { kNA, kNA, kNA, kNA, kNA, kNA, 71, kNA, kNA, kNA, kNA } }, // Hafnium
347  { Ta, { kNA, kNA, kNA, kNA, kNA, 72, 68, 64, kNA, kNA, kNA } }, // Tantalum
348  { W, { kNA, kNA, kNA, kNA, kNA, kNA, 66, 62, 60, kNA, kNA } }, // Tungsten
349  { Re, { kNA, kNA, kNA, kNA, kNA, kNA, 63, 58, 55, 53, kNA } }, // Rhenium
350  { Os, { kNA, kNA, kNA, kNA, kNA, kNA, 63, 57.5f, 54.5f, 52.5f, 39 } }, // Osmium
351  { Ir, { kNA, kNA, kNA, kNA, kNA, 68, 62.5f, 57, kNA, kNA, kNA } }, // Iridium
352  { Pt, { kNA, kNA, kNA, kNA, 80, kNA, 62.5f, 57, kNA, kNA, kNA } }, // Platinum
353  { Au, { kNA, kNA, kNA, 137, kNA, 85, kNA, 57, kNA, kNA, kNA } }, // Gold
354  { Hg, { kNA, kNA, kNA, 119, 102, kNA, kNA, kNA, kNA, kNA, kNA } }, // Mercury
355  { Tl, { kNA, kNA, kNA, 150, kNA, 88.5f, kNA, kNA, kNA, kNA, kNA } }, // Thallium
356  { Pb, { kNA, kNA, kNA, kNA, 119, kNA, 77.5f, kNA, kNA, kNA, kNA } }, // Lead
357  { Bi, { kNA, kNA, kNA, kNA, kNA, 103, kNA, 76, kNA, kNA, kNA } }, // Bismuth
358  { Po, { kNA, 223, kNA, kNA, kNA, kNA, 94, kNA, 67, kNA, kNA } }, // Polonium
359  { At, { kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA, kNA, 62, kNA } }, // Astatine
360  { Fr, { kNA, kNA, kNA, 180, kNA, kNA, kNA, kNA, kNA, kNA, kNA } }, // Francium
361  { Ra, { kNA, kNA, kNA, kNA, 148, kNA, kNA, kNA, kNA, kNA, kNA } }, // Radium
362  { Ac, { kNA, kNA, kNA, kNA, kNA, 106.5f, kNA, kNA, kNA, kNA, kNA } }, // Actinium
363  { Th, { kNA, kNA, kNA, kNA, kNA, kNA, 94, kNA, kNA, kNA, kNA } }, // Thorium
364  { Pa, { kNA, kNA, kNA, kNA, kNA, 104, 90, 78, kNA, kNA, kNA } }, // Protactinium
365  { U, { kNA, kNA, kNA, kNA, kNA, 102.5f, 89, 76, 73, kNA, kNA } }, // Uranium
366  { Np, { kNA, kNA, kNA, kNA, 110, 101, 87, 75, 72, 71, kNA } }, // Neptunium
367  { Pu, { kNA, kNA, kNA, kNA, kNA, 100, 86, 74, 71, kNA, kNA } }, // Plutonium
368  { Am, { kNA, kNA, kNA, kNA, 126, 97.5f, 85, kNA, kNA, kNA, kNA } }, // Americium
369  { Cm, { kNA, kNA, kNA, kNA, kNA, 97, 85, kNA, kNA, kNA, kNA } }, // Curium
370  { Bk, { kNA, kNA, kNA, kNA, kNA, 96, 83, kNA, kNA, kNA, kNA } }, // Berkelium
371  { Cf, { kNA, kNA, kNA, kNA, kNA, 95, 82.1f, kNA, kNA, kNA, kNA } }, // Californium
372  { Es, { kNA, kNA, kNA, kNA, kNA, 83.5f, kNA, kNA, kNA, kNA, kNA } }, // Einsteinium
373 };
374 
375 
376 // --------------------------------------------------------------------
377 // The coefficients from Waasmaier & Kirfel (1995), Acta Cryst. A51, 416-431.
378 
379 struct SFDataArrayElement
380 {
381  atom_type symbol;
382  int8_t charge;
383  atom_type_traits::SFData sf;
384 };
385 
386 SFDataArrayElement kWKSFData[] = {
387  { H, 0, {{ 0.413048, 0.294953, 0.187491, 0.080701, 0.023736, 0.000049},
388  { 15.569946, 32.398468, 5.711404, 61.889874, 1.334118, 0.000000}}},
389  { He, 0, {{ 0.732354, 0.753896, 0.283819, 0.190003, 0.039139, 0.000487},
390  { 11.553918, 4.595831, 1.546299, 26.463964, 0.377523, 0.000000}}},
391  { Li, 0, {{ 0.974637, 0.158472, 0.811855, 0.262416, 0.790108, 0.002542},
392  { 4.334946, 0.342451, 97.102966,201.363831, 1.409234, 0.000000}}},
393  { Be, 0, {{ 1.533712, 0.638283, 0.601052, 0.106139, 1.118414, 0.002511},
394  { 42.662079, 0.595420, 99.106499, 0.151340, 1.843093, 0.000000}}},
395  { B, 0, {{ 2.085185, 1.064580, 1.062788, 0.140515, 0.641784, 0.003823},
396  { 23.494068, 1.137894, 61.238976, 0.114886, 0.399036, 0.000000}}},
397  { C, 0, {{ 2.657506, 1.078079, 1.490909, -4.241070, 0.713791, 4.297983},
398  { 14.780758, 0.776775, 42.086842, -0.000294, 0.239535, 0.000000}}},
399  { N, 0, {{ 11.893780, 3.277479, 1.858092, 0.858927, 0.912985,-11.804902},
400  { 0.000158, 10.232723, 30.344690, 0.656065, 0.217287, 0.000000}}},
401  { O, 0, {{ 2.960427, 2.508818, 0.637853, 0.722838, 1.142756, 0.027014},
402  { 14.182259, 5.936858, 0.112726, 34.958481, 0.390240, 0.000000}}},
403  { F, 0, {{ 3.511943, 2.772244, 0.678385, 0.915159, 1.089261, 0.032557},
404  { 10.687859, 4.380466, 0.093982, 27.255203, 0.313066, 0.000000}}},
405  { Ne, 0, {{ 4.183749, 2.905726, 0.520513, 1.135641, 1.228065, 0.025576},
406  { 8.175457, 3.252536, 0.063295, 21.813910, 0.224952, 0.000000}}},
407  { Na, 0, {{ 4.910127, 3.081783, 1.262067, 1.098938, 0.560991, 0.079712},
408  { 3.281434, 9.119178, 0.102763,132.013947, 0.405878, 0.000000}}},
409  { Mg, 0, {{ 4.708971, 1.194814, 1.558157, 1.170413, 3.239403, 0.126842},
410  { 4.875207,108.506081, 0.111516, 48.292408, 1.928171, 0.000000}}},
411  { Al, 0, {{ 4.730796, 2.313951, 1.541980, 1.117564, 3.154754, 0.139509},
412  { 3.628931, 43.051167, 0.095960,108.932388, 1.555918, 0.000000}}},
413  { Si, 0, {{ 5.275329, 3.191038, 1.511514, 1.356849, 2.519114, 0.145073},
414  { 2.631338, 33.730728, 0.081119, 86.288643, 1.170087, 0.000000}}},
415  { P, 0, {{ 1.950541, 4.146930, 1.494560, 1.522042, 5.729711, 0.155233},
416  { 0.908139, 27.044952, 0.071280, 67.520187, 1.981173, 0.000000}}},
417  { S, 0, {{ 6.372157, 5.154568, 1.473732, 1.635073, 1.209372, 0.154722},
418  { 1.514347, 22.092527, 0.061373, 55.445175, 0.646925, 0.000000}}},
419  { Cl, 0, {{ 1.446071, 6.870609, 6.151801, 1.750347, 0.634168, 0.146773},
420  { 0.052357, 1.193165, 18.343416, 46.398396, 0.401005, 0.000000}}},
421  { Ar, 0, {{ 7.188004, 6.638454, 0.454180, 1.929593, 1.523654, 0.265954},
422  { 0.956221, 15.339877, 15.339862, 39.043823, 0.062409, 0.000000}}},
423  { K, 0, {{ 8.163991, 7.146945, 1.070140, 0.877316, 1.486434, 0.253614},
424  { 12.816323, 0.808945,210.327011, 39.597652, 0.052821, 0.000000}}},
425  { Ca, 0, {{ 8.593655, 1.477324, 1.436254, 1.182839, 7.113258, 0.196255},
426  { 10.460644, 0.041891, 81.390381,169.847839, 0.688098, 0.000000}}},
427  { Sc, 0, {{ 1.476566, 1.487278, 1.600187, 9.177463, 7.099750, 0.157765},
428  { 53.131023, 0.035325,137.319489, 9.098031, 0.602102, 0.000000}}},
429  { Ti, 0, {{ 9.818524, 1.522646, 1.703101, 1.768774, 7.082555, 0.102473},
430  { 8.001879, 0.029763, 39.885422,120.157997, 0.532405, 0.000000}}},
431  { V, 0, {{ 10.473575, 1.547881, 1.986381, 1.865616, 7.056250, 0.067744},
432  { 7.081940, 0.026040, 31.909672,108.022842, 0.474882, 0.000000}}},
433  { Cr, 0, {{ 11.007069, 1.555477, 2.985293, 1.347855, 7.034779, 0.065510},
434  { 6.366281, 0.023987, 23.244839,105.774498, 0.429369, 0.000000}}},
435  { Mn, 0, {{ 11.709542, 1.733414, 2.673141, 2.023368, 7.003180, -0.147293},
436  { 5.597120, 0.017800, 21.788420, 89.517914, 0.383054, 0.000000}}},
437  { Fe, 0, {{ 12.311098, 1.876623, 3.066177, 2.070451, 6.975185, -0.304931},
438  { 5.009415, 0.014461, 18.743040, 82.767876, 0.346506, 0.000000}}},
439  { Co, 0, {{ 12.914510, 2.481908, 3.466894, 2.106351, 6.960892, -0.936572},
440  { 4.507138, 0.009126, 16.438129, 76.987320, 0.314418, 0.000000}}},
441  { Ni, 0, {{ 13.521865, 6.947285, 3.866028, 2.135900, 4.284731, -2.762697},
442  { 4.077277, 0.286763, 14.622634, 71.966080, 0.004437, 0.000000}}},
443  { Cu, 0, {{ 14.014192, 4.784577, 5.056806, 1.457971, 6.932996, -3.254477},
444  { 3.738280, 0.003744, 13.034982, 72.554794, 0.265666, 0.000000}}},
445  { Zn, 0, {{ 14.741002, 6.907748, 4.642337, 2.191766, 38.424042,-36.915829},
446  { 3.388232, 0.243315, 11.903689, 63.312130, 0.000397, 0.000000}}},
447  { Ga, 0, {{ 15.758946, 6.841123, 4.121016, 2.714681, 2.395246, -0.847395},
448  { 3.121754, 0.226057, 12.482196, 66.203621, 0.007238, 0.000000}}},
449  { Ge, 0, {{ 16.540613, 1.567900, 3.727829, 3.345098, 6.785079, 0.018726},
450  { 2.866618, 0.012198, 13.432163, 58.866047, 0.210974, 0.000000}}},
451  { As, 0, {{ 17.025642, 4.503441, 3.715904, 3.937200, 6.790175, -2.984117},
452  { 2.597739, 0.003012, 14.272119, 50.437996, 0.193015, 0.000000}}},
453  { Se, 0, {{ 17.354071, 4.653248, 4.259489, 4.136455, 6.749163, -3.160982},
454  { 2.349787, 0.002550, 15.579460, 45.181202, 0.177432, 0.000000}}},
455  { Br, 0, {{ 17.550570, 5.411882, 3.937180, 3.880645, 6.707793, -2.492088},
456  { 2.119226, 16.557184, 0.002481, 42.164009, 0.162121, 0.000000}}},
457  { Kr, 0, {{ 17.655279, 6.848105, 4.171004, 3.446760, 6.685200, -2.810592},
458  { 1.908231, 16.606236, 0.001598, 39.917473, 0.146896, 0.000000}}},
459  { Rb, 0, {{ 8.123134, 2.138042, 6.761702, 1.156051, 17.679546, 1.139548},
460  { 15.142385, 33.542667, 0.129372,224.132507, 1.713368, 0.000000}}},
461  { Sr, 0, {{ 17.730219, 9.795867, 6.099763, 2.620025, 0.600053, 1.140251},
462  { 1.563060, 14.310868, 0.120574,135.771317, 0.120574, 0.000000}}},
463  { Y, 0, {{ 17.792040, 10.253252, 5.714949, 3.170516, 0.918251, 1.131787},
464  { 1.429691, 13.132816, 0.112173,108.197029, 0.112173, 0.000000}}},
465  { Zr, 0, {{ 17.859772, 10.911038, 5.821115, 3.512513, 0.746965, 1.124859},
466  { 1.310692, 12.319285, 0.104353, 91.777542, 0.104353, 0.000000}}},
467  { Nb, 0, {{ 17.958399, 12.063054, 5.007015, 3.287667, 1.531019, 1.123452},
468  { 1.211590, 12.246687, 0.098615, 75.011948, 0.098615, 0.000000}}},
469  { Mo, 0, {{ 6.236218, 17.987711, 12.973127, 3.451426, 0.210899, 1.108770},
470  { 0.090780, 1.108310, 11.468720, 66.684151, 0.090780, 0.000000}}},
471  { Tc, 0, {{ 17.840963, 3.428236, 1.373012, 12.947364, 6.335469, 1.074784},
472  { 1.005729, 41.901382,119.320541, 9.781542, 0.083391, 0.000000}}},
473  { Ru, 0, {{ 6.271624, 17.906738, 14.123269, 3.746008, 0.908235, 1.043992},
474  { 0.077040, 0.928222, 9.555345, 35.860680,123.552246, 0.000000}}},
475  { Rh, 0, {{ 6.216648, 17.919739, 3.854252, 0.840326, 15.173498, 0.995452},
476  { 0.070789, 0.856121, 33.889484,121.686691, 9.029517, 0.000000}}},
477  { Pd, 0, {{ 6.121511, 4.784063, 16.631683, 4.318258, 13.246773, 0.883099},
478  { 0.062549, 0.784031, 8.751391, 34.489983, 0.784031, 0.000000}}},
479  { Ag, 0, {{ 6.073874, 17.155437, 4.173344, 0.852238, 17.988686, 0.756603},
480  { 0.055333, 7.896512, 28.443739,110.376106, 0.716809, 0.000000}}},
481  { Cd, 0, {{ 6.080986, 18.019468, 4.018197, 1.303510, 17.974669, 0.603504},
482  { 0.048990, 7.273646, 29.119284, 95.831207, 0.661231, 0.000000}}},
483  { In, 0, {{ 6.196477, 18.816183, 4.050479, 1.638929, 17.962912, 0.333097},
484  { 0.042072, 6.695665, 31.009790,103.284348, 0.610714, 0.000000}}},
485  { Sn, 0, {{ 19.325171, 6.281571, 4.498866, 1.856934, 17.917318, 0.119024},
486  { 6.118104, 0.036915, 32.529045, 95.037186, 0.565651, 0.000000}}},
487  { Sb, 0, {{ 5.394956, 6.549570, 19.650681, 1.827820, 17.867832, -0.290506},
488  { 33.326523, 0.030974, 5.564929, 87.130966, 0.523992, 0.000000}}},
489  { Te, 0, {{ 6.660302, 6.940756, 19.847015, 1.557175, 17.802427, -0.806668},
490  { 33.031654, 0.025750, 5.065547, 84.101616, 0.487660, 0.000000}}},
491  { I, 0, {{ 19.884502, 6.736593, 8.110516, 1.170953, 17.548716, -0.448811},
492  { 4.628591, 0.027754, 31.849096, 84.406387, 0.463550, 0.000000}}},
493  { Xe, 0, {{ 19.978920, 11.774945, 9.332182, 1.244749, 17.737501, -6.065902},
494  { 4.143356, 0.010142, 28.796200, 75.280685, 0.413616, 0.000000}}},
495  { Cs, 0, {{ 17.418674, 8.314444, 10.323193, 1.383834, 19.876251, -2.322802},
496  { 0.399828, 0.016872, 25.605827,233.339676, 3.826915, 0.000000}}},
497  { Ba, 0, {{ 19.747343, 17.368477, 10.465718, 2.592602, 11.003653, -5.183497},
498  { 3.481823, 0.371224, 21.226641,173.834274, 0.010719, 0.000000}}},
499  { La, 0, {{ 19.966019, 27.329655, 11.018425, 3.086696, 17.335455,-21.745489},
500  { 3.197408, 0.003446, 19.955492,141.381973, 0.341817, 0.000000}}},
501  { Ce, 0, {{ 17.355122, 43.988499, 20.546650, 3.130670, 11.353665,-38.386017},
502  { 0.328369, 0.002047, 3.088196,134.907654, 18.832960, 0.000000}}},
503  { Pr, 0, {{ 21.551311, 17.161730, 11.903859, 2.679103, 9.564197, -3.871068},
504  { 2.995675, 0.312491, 17.716705,152.192825, 0.010468, 0.000000}}},
505  { Nd, 0, {{ 17.331244, 62.783924, 12.160097, 2.663483, 22.239950,-57.189842},
506  { 0.300269, 0.001320, 17.026001,148.748993, 2.910268, 0.000000}}},
507  { Pm, 0, {{ 17.286388, 51.560162, 12.478557, 2.675515, 22.960947,-45.973682},
508  { 0.286620, 0.001550, 16.223755,143.984512, 2.796480, 0.000000}}},
509  { Sm, 0, {{ 23.700363, 23.072214, 12.777782, 2.684217, 17.204367,-17.452166},
510  { 2.689539, 0.003491, 15.495437,139.862473, 0.274536, 0.000000}}},
511  { Eu, 0, {{ 17.186195, 37.156837, 13.103387, 2.707246, 24.419271,-31.586687},
512  { 0.261678, 0.001995, 14.787360,134.816299, 2.581883, 0.000000}}},
513  { Gd, 0, {{ 24.898117, 17.104952, 13.222581, 3.266152, 48.995213,-43.505684},
514  { 2.435028, 0.246961, 13.996325,110.863091, 0.001383, 0.000000}}},
515  { Tb, 0, {{ 25.910013, 32.344139, 13.765117, 2.751404, 17.064405,-26.851971},
516  { 2.373912, 0.002034, 13.481969,125.836510, 0.236916, 0.000000}}},
517  { Dy, 0, {{ 26.671785, 88.687576, 14.065445, 2.768497, 17.067781,-83.279831},
518  { 2.282593, 0.000665, 12.920230,121.937187, 0.225531, 0.000000}}},
519  { Ho, 0, {{ 27.150190, 16.999819, 14.059334, 3.386979, 46.546471,-41.165253},
520  { 2.169660, 0.215414, 12.213148,100.506783, 0.001211, 0.000000}}},
521  { Er, 0, {{ 28.174887, 82.493271, 14.624002, 2.802756, 17.018515,-77.135223},
522  { 2.120995, 0.000640, 11.915256,114.529938, 0.207519, 0.000000}}},
523  { Tm, 0, {{ 28.925894, 76.173798, 14.904704, 2.814812, 16.998117,-70.839813},
524  { 2.046203, 0.000656, 11.465375,111.411980, 0.199376, 0.000000}}},
525  { Yb, 0, {{ 29.676760, 65.624069, 15.160854, 2.830288, 16.997850,-60.313812},
526  { 1.977630, 0.000720, 11.044622,108.139153, 0.192110, 0.000000}}},
527  { Lu, 0, {{ 30.122866, 15.099346, 56.314899, 3.540980, 16.943729,-51.049416},
528  { 1.883090, 10.342764, 0.000780, 89.559250, 0.183849, 0.000000}}},
529  { Hf, 0, {{ 30.617033, 15.145351, 54.933548, 4.096253, 16.896156,-49.719837},
530  { 1.795613, 9.934469, 0.000739, 76.189705, 0.175914, 0.000000}}},
531  { Ta, 0, {{ 31.066359, 15.341823, 49.278297, 4.577665, 16.828321,-44.119026},
532  { 1.708732, 9.618455, 0.000760, 66.346199, 0.168002, 0.000000}}},
533  { W, 0, {{ 31.507900, 15.682498, 37.960129, 4.885509, 16.792112,-32.864574},
534  { 1.629485, 9.446448, 0.000898, 59.980675, 0.160798, 0.000000}}},
535  { Re, 0, {{ 31.888456, 16.117104, 42.390297, 5.211669, 16.767591,-37.412682},
536  { 1.549238, 9.233474, 0.000689, 54.516373, 0.152815, 0.000000}}},
537  { Os, 0, {{ 32.210297, 16.678440, 48.559906, 5.455839, 16.735533,-43.677956},
538  { 1.473531, 9.049695, 0.000519, 50.210201, 0.145771, 0.000000}}},
539  { Ir, 0, {{ 32.004436, 1.975454, 17.070105, 15.939454, 5.990003, 4.018893},
540  { 1.353767, 81.014175, 0.128093, 7.661196, 26.659403, 0.000000}}},
541  { Pt, 0, {{ 31.273891, 18.445440, 17.063745, 5.555933, 1.575270, 4.050394},
542  { 1.316992, 8.797154, 0.124741, 40.177994, 1.316997, 0.000000}}},
543  { Au, 0, {{ 16.777390, 19.317156, 32.979683, 5.595453, 10.576854, -6.279078},
544  { 0.122737, 8.621570, 1.256902, 38.008820, 0.000601, 0.000000}}},
545  { Hg, 0, {{ 16.839890, 20.023823, 28.428564, 5.881564, 4.714706, 4.076478},
546  { 0.115905, 8.256927, 1.195250, 39.247227, 1.195250, 0.000000}}},
547  { Tl, 0, {{ 16.630795, 19.386616, 32.808571, 1.747191, 6.356862, 4.066939},
548  { 0.110704, 7.181401, 1.119730, 90.660263, 26.014978, 0.000000}}},
549  { Pb, 0, {{ 16.419567, 32.738590, 6.530247, 2.342742, 19.916475, 4.049824},
550  { 0.105499, 1.055049, 25.025890, 80.906593, 6.664449, 0.000000}}},
551  { Bi, 0, {{ 16.282274, 32.725136, 6.678302, 2.694750, 20.576559, 4.040914},
552  { 0.101180, 1.002287, 25.714146, 77.057549, 6.291882, 0.000000}}},
553  { Po, 0, {{ 16.289164, 32.807171, 21.095163, 2.505901, 7.254589, 4.046556},
554  { 0.098121, 0.966265, 6.046622, 76.598068, 28.096128, 0.000000}}},
555  { At, 0, {{ 16.011461, 32.615547, 8.113899, 2.884082, 21.377867, 3.995684},
556  { 0.092639, 0.904416, 26.543257, 68.372963, 5.499512, 0.000000}}},
557  { Rn, 0, {{ 16.070229, 32.641106, 21.489658, 2.299218, 9.480184, 4.020977},
558  { 0.090437, 0.876409, 5.239687, 69.188477, 27.632641, 0.000000}}},
559  { Fr, 0, {{ 16.007385, 32.663830, 21.594351, 1.598497, 11.121192, 4.003472},
560  { 0.087031, 0.840187, 4.954467,199.805801, 26.905106, 0.000000}}},
561  { Ra, 0, {{ 32.563690, 21.396671, 11.298093, 2.834688, 15.914965, 3.981773},
562  { 0.801980, 4.590666, 22.758972,160.404388, 0.083544, 0.000000}}},
563  { Ac, 0, {{ 15.914053, 32.535042, 21.553976, 11.433394, 3.612409, 3.939212},
564  { 0.080511, 0.770669, 4.352206, 21.381622,130.500748, 0.000000}}},
565  { Th, 0, {{ 15.784024, 32.454899, 21.849222, 4.239077, 11.736191, 3.922533},
566  { 0.077067, 0.735137, 4.097976,109.464111, 20.512138, 0.000000}}},
567  { Pa, 0, {{ 32.740208, 21.973675, 12.957398, 3.683832, 15.744058, 3.886066},
568  { 0.709545, 4.050881, 19.231543,117.255005, 0.074040, 0.000000}}},
569  { U, 0, {{ 15.679275, 32.824306, 13.660459, 3.687261, 22.279434, 3.854444},
570  { 0.071206, 0.681177, 18.236156,112.500038, 3.930325, 0.000000}}},
571  { Np, 0, {{ 32.999901, 22.638077, 14.219973, 3.672950, 15.683245, 3.769391},
572  { 0.657086, 3.854918, 17.435474,109.464485, 0.068033, 0.000000}}},
573  { Pu, 0, {{ 33.281178, 23.148544, 15.153755, 3.031492, 15.704215, 3.664200},
574  { 0.634999, 3.856168, 16.849735,121.292038, 0.064857, 0.000000}}},
575  { Am, 0, {{ 33.435162, 23.657259, 15.576339, 3.027023, 15.746100, 3.541160},
576  { 0.612785, 3.792942, 16.195778,117.757004, 0.061755, 0.000000}}},
577  { Cm, 0, {{ 15.804837, 33.480801, 24.150198, 3.655563, 15.499866, 3.390840},
578  { 0.058619, 0.590160, 3.674720,100.736191, 15.408296, 0.000000}}},
579  { Bk, 0, {{ 15.889072, 33.625286, 24.710381, 3.707139, 15.839268, 3.213169},
580  { 0.055503, 0.569571, 3.615472, 97.694786, 14.754303, 0.000000}}},
581  { Cf, 0, {{ 33.794075, 25.467693, 16.048487, 3.657525, 16.008982, 3.005326},
582  { 0.550447, 3.581973, 14.357388, 96.064972, 0.052450, 0.000000}}},
583  { H, -1, {{ 0.702260, 0.763666, 0.248678, 0.261323, 0.023017, 0.000425},
584  { 23.945604, 74.897919, 6.773289,233.583450, 1.337531, 0.000000}}},
585  { Li, +1, {{ 0.432724, 0.549257, 0.376575, -0.336481, 0.976060, 0.001764},
586  { 0.260367, 1.042836, 7.885294, 0.260368, 3.042539, 0.000000}}},
587  { Be, +2, {{ 3.055430, -2.372617, 1.044914, 0.544233, 0.381737, -0.653773},
588  { 0.001226, 0.001227, 1.542106, 0.456279, 4.047479, 0.000000}}},
589  { C, atom_type_traits::kWKSFVal,
590  {{ 1.258489, 0.728215, 1.119856, 2.168133, 0.705239, 0.019722},
591  { 10.683769, 0.208177, 0.836097, 24.603704, 58.954273, 0.000000}}},
592  { O, -1, {{ 3.106934, 3.235142, 1.148886, 0.783981, 0.676953, 0.046136},
593  { 19.868080, 6.960252, 0.170043, 65.693512, 0.630757, 0.000000}}},
594  { O, -2, {{ 3.990247, 2.300563, 0.607200, 1.907882, 1.167080, 0.025429},
595  { 16.639956, 5.636819, 0.108493, 47.299709, 0.379984, 0.000000}}},
596  { F, -1, {{ 0.457649, 3.841561, 1.432771, 0.801876, 3.395041, 0.069525},
597  { 0.917243, 5.507803, 0.164955, 51.076206, 15.821679, 0.000000}}},
598  { Na, +1, {{ 3.148690, 4.073989, 0.767888, 0.995612, 0.968249, 0.045300},
599  { 2.594987, 6.046925, 0.070139, 14.122657, 0.217037, 0.000000}}},
600  { Mg, +2, {{ 3.062918, 4.135106, 0.853742, 1.036792, 0.852520, 0.058851},
601  { 2.015803, 4.417941, 0.065307, 9.669710, 0.187818, 0.000000}}},
602  { Al, +3, {{ 4.132015, 0.912049, 1.102425, 0.614876, 3.219136, 0.019397},
603  { 3.528641, 7.378344, 0.133708, 0.039065, 1.644728, 0.000000}}},
604  { Si, atom_type_traits::kWKSFVal,
605  {{ 2.879033, 3.072960, 1.515981, 1.390030, 4.995051, 0.146030},
606  { 1.239713, 38.706276, 0.081481, 93.616333, 2.770293, 0.000000}}},
607  { Si, +4, {{ 3.676722, 3.828496, 1.258033, 0.419024, 0.720421, 0.097266},
608  { 1.446851, 3.013144, 0.064397, 0.206254, 5.970222, 0.000000}}},
609  { Cl, -1, {{ 1.061802, 7.139886, 6.524271, 2.355626, 35.829403,-34.916603},
610  { 0.144727, 1.171795, 19.467655, 60.320301, 0.000436, 0.000000}}},
611  { K, +1, {{-17.609339, 1.494873, 7.150305, 10.899569, 15.808228, 0.257164},
612  { 18.840979, 0.053453, 0.812940, 22.264105, 14.351593, 0.000000}}},
613  { Ca, +2, {{ 8.501441, 12.880483, 9.765095, 7.156669, 0.711160,-21.013187},
614  { 10.525848, -0.004033, 0.010692, 0.684443, 27.231771, 0.000000}}},
615  { Sc, +3, {{ 7.104348, 1.511488,-53.669773, 38.404816, 24.532240, 0.118642},
616  { 0.601957, 0.033386, 12.572138, 10.859736, 14.125230, 0.000000}}},
617  { Ti, +2, {{ 7.040119, 1.496285, 9.657304, 0.006534, 1.649561, 0.150362},
618  { 0.537072, 0.031914, 8.009958,201.800293, 24.039482, 0.000000}}},
619  { Ti, +3, {{ 36.587933, 7.230255, -9.086077, 2.084594, 17.294008,-35.111282},
620  { 0.000681, 0.522262, 5.262317, 15.881716, 6.149805, 0.000000}}},
621  { Ti, +4, {{ 45.355537, 7.092900, 7.483858,-43.498817, 1.678915, -0.110628},
622  { 9.252186, 0.523046, 13.082852, 10.193876, 0.023064, 0.000000}}},
623  { V, +2, {{ 7.754356, 2.064100, 2.576998, 2.011404, 7.126177, -0.533379},
624  { 7.066315, 0.014993, 7.066308, 22.055786, 0.467568, 0.000000}}},
625  { V, +3, {{ 9.958480, 1.596350, 1.483442,-10.846044, 17.332867, 0.474921},
626  { 6.763041, 0.056895, 17.750029, 0.328826, 0.388013, 0.000000}}},
627  { V, +5, {{ 15.575018, 8.448095, 1.612040, -9.721855, 1.534029, 0.552676},
628  { 0.682708, 5.566640, 10.527077, 0.907961, 0.066667, 0.000000}}},
629  { Cr, +2, {{ 10.598877, 1.565858, 2.728280, 0.098064, 6.959321, 0.049870},
630  { 6.151846, 0.023519, 17.432816, 54.002388, 0.426301, 0.000000}}},
631  { Cr, +3, {{ 7.989310, 1.765079, 2.627125, 1.829380, 6.980908, -0.192123},
632  { 6.068867, 0.018342, 6.068887, 16.309284, 0.420864, 0.000000}}},
633  { Mn, +2, {{ 11.287712, 26.042414, 3.058096, 0.090258, 7.088306,-24.566132},
634  { 5.506225, 0.000774, 16.158575, 54.766354, 0.375580, 0.000000}}},
635  { Mn, +3, {{ 6.926972, 2.081342, 11.128379, 2.375107, -0.419287, -0.093713},
636  { 0.378315, 0.015054, 5.379957, 14.429586, 0.004939, 0.000000}}},
637  { Mn, +4, {{ 12.409131, 7.466993, 1.809947,-12.138477, 10.780248, 0.672146},
638  { 0.300400, 0.112814, 12.520756, 0.168653, 5.173237, 0.000000}}},
639  { Fe, +2, {{ 11.776765, 11.165097, 3.533495, 0.165345, 7.036932, -9.676919},
640  { 4.912232, 0.001748, 14.166556, 42.381958, 0.341324, 0.000000}}},
641  { Fe, +3, {{ 9.721638, 63.403847, 2.141347, 2.629274, 7.033846,-61.930725},
642  { 4.869297, 0.000293, 4.867602, 13.539076, 0.338520, 0.000000}}},
643  { Co, +2, {{ 6.993840, 26.285812, 12.254289, 0.246114, 4.017407,-24.796852},
644  { 0.310779, 0.000684, 4.400528, 35.741447, 12.536393, 0.000000}}},
645  { Co, +3, {{ 6.861739, 2.678570, 12.281889, 3.501741, -0.179384, -1.147345},
646  { 0.309794, 0.008142, 4.331703, 11.914167, 11.914167, 0.000000}}},
647  { Ni, +2, {{ 12.519017, 37.832058, 4.387257, 0.661552, 6.949072,-36.344471},
648  { 3.933053, 0.000442, 10.449184, 23.860998, 0.283723, 0.000000}}},
649  { Ni, +3, {{ 13.579366, 1.902844, 12.859268, 3.811005, -6.838595, -0.317618},
650  { 0.313140, 0.012621, 3.906407, 10.894311, 0.344379, 0.000000}}},
651  { Cu, +1, {{ 12.960763, 16.342150, 1.110102, 5.520682, 6.915452,-14.849320},
652  { 3.576010, 0.000975, 29.523218, 10.114283, 0.261326, 0.000000}}},
653  { Cu, +2, {{ 11.895569, 16.344978, 5.799817, 1.048804, 6.789088,-14.878383},
654  { 3.378519, 0.000924, 8.133653, 20.526524, 0.254741, 0.000000}}},
655  { Zn, +2, {{ 13.340772, 10.428857, 5.544489, 0.762295, 6.869172, -8.945248},
656  { 3.215913, 0.001413, 8.542680, 21.891756, 0.239215, 0.000000}}},
657  { Ga, +3, {{ 13.123875, 35.288189, 6.126979, 0.611551, 6.724807,-33.875122},
658  { 2.809960, 0.000323, 6.831534, 16.784311, 0.212002, 0.000000}}},
659  { Ge, +4, {{ 6.876636, 6.779091, 9.969591, 3.135857, 0.152389, 1.086542},
660  { 2.025174, 0.176650, 3.573822, 7.685848, 16.677574, 0.000000}}},
661  { Br, -1, {{ 17.714310, 6.466926, 6.947385, 4.402674, -0.697279, 1.152674},
662  { 2.122554, 19.050768, 0.152708, 58.690361, 58.690372, 0.000000}}},
663  { Rb, +1, {{ 17.684320, 7.761588, 6.680874, 2.668883, 0.070974, 1.133263},
664  { 1.710209, 14.919863, 0.128542, 31.654478, 0.128543, 0.000000}}},
665  { Sr, +2, {{ 17.694973, 1.275762, 6.154252, 9.234786, 0.515995, 1.125309},
666  { 1.550888, 30.133041, 0.118774, 13.821799, 0.118774, 0.000000}}},
667  { Y, +3, {{ 46.660366, 10.369686, 4.623042,-62.170834, 17.471146, 19.023842},
668  { -0.019971, 13.180257, 0.176398, -0.016727, 1.467348, 0.000000}}},
669  { Zr, +4, {{ 6.802956, 17.699253, 10.650647, -0.248108, 0.250338, 0.827902},
670  { 0.096228, 1.296127, 11.240715, -0.219259, -0.219021, 0.000000}}},
671  { Nb, +3, {{ 17.714323, 1.675213, 7.483963, 8.322464, 11.143573, -8.339573},
672  { 1.172419, 30.102791, 0.080255, -0.002983, 10.456687, 0.000000}}},
673  { Nb, +5, {{ 17.580206, 7.633277, 10.793497, 0.180884, 67.837921,-68.024780},
674  { 1.165852, 0.078558, 9.507652, 31.621656, -0.000438, 0.000000}}},
675  { Mo, +3, {{ 7.447050, 17.778122, 11.886068, 1.997905, 1.789626, -1.898764},
676  { 0.072000, 1.073145, 9.834720, 28.221746, -0.011674, 0.000000}}},
677  { Mo, +5, {{ 7.929879, 17.667669, 11.515987, 0.500402, 77.444084,-78.056595},
678  { 0.068856, 1.068064, 9.046229, 26.558945, -0.000473, 0.000000}}},
679  { Mo, +6, {{ 34.757683, 9.653037, 6.584769,-18.628115, 2.490594, 1.141916},
680  { 1.301770, 7.123843, 0.094097, 1.617443, 12.335434, 0.000000}}},
681  { Ru, +3, {{ 17.894758, 13.579529, 10.729251, 2.474095, 48.227997,-51.905243},
682  { 0.902827, 8.740579, 0.045125, 24.764954, -0.001699, 0.000000}}},
683  { Ru, +4, {{ 17.845776, 13.455084, 10.229087, 1.653524, 14.059795,-17.241762},
684  { 0.901070, 8.482392, 0.045972, 23.015272, -0.004889, 0.000000}}},
685  { Rh, +3, {{ 17.758621, 14.569813, 5.298320, 2.533579, 0.879753, 0.960843},
686  { 0.841779, 8.319533, 0.069050, 23.709131, 0.069050, 0.000000}}},
687  { Rh, +4, {{ 17.716188, 14.446654, 5.185801, 1.703448, 0.989992, 0.959941},
688  { 0.840572, 8.100647, 0.068995, 22.357307, 0.068995, 0.000000}}},
689  { Pd, +2, {{ 6.122282, 15.651012, 3.513508, 9.060790, 8.771199, 0.879336},
690  { 0.062424, 8.018296, 24.784275, 0.776457, 0.776457, 0.000000}}},
691  { Pd, +4, {{ 6.152421,-96.069023, 31.622141, 81.578255, 17.801403, 0.915874},
692  { 0.063951, 11.090354, 13.466152, 9.758302, 0.783014, 0.000000}}},
693  { Ag, +1, {{ 6.091192, 4.019526, 16.948174, 4.258638, 13.889437, 0.785127},
694  { 0.056305, 0.719340, 7.758938, 27.368349, 0.719340, 0.000000}}},
695  { Ag, +2, {{ 6.401808, 48.699802, 4.799859,-32.332523, 16.356710, 1.068247},
696  { 0.068167, 0.942270, 20.639496, 1.100365, 6.883131, 0.000000}}},
697  { Cd, +2, {{ 6.093711, 43.909691, 17.041306,-39.675117, 17.958918, 0.664795},
698  { 0.050624, 8.654143, 15.621396, 11.082067, 0.667591, 0.000000}}},
699  { In, +3, {{ 6.206277, 18.497746, 3.078131, 10.524613, 7.401234, 0.293677},
700  { 0.041357, 6.605563, 18.792250, 0.608082, 0.608082, 0.000000}}},
701  { Sn, +2, {{ 6.353672, 4.770377, 14.672025, 4.235959, 18.002131, -0.042519},
702  { 0.034720, 6.167891, 6.167879, 29.006456, 0.561774, 0.000000}}},
703  { Sn, +4, {{ 15.445732, 6.420892, 4.562980, 1.713385, 18.033537, -0.172219},
704  { 6.280898, 0.033144, 6.280899, 17.983601, 0.557980, 0.000000}}},
705  { Sb, +3, {{ 10.189171, 57.461918, 19.356573, 4.862206,-45.394096, 1.516108},
706  { 0.089485, 0.375256, 5.357987, 22.153736, 0.297768, 0.000000}}},
707  { Sb, +5, {{ 17.920622, 6.647932, 12.724075, 1.555545, 7.600591, -0.445371},
708  { 0.522315, 0.029487, 5.718210, 16.433775, 5.718204, 0.000000}}},
709  { I, -1, {{ 20.010330, 17.835524, 8.104130, 2.231118, 9.158548, -3.341004},
710  { 4.565931, 0.444266, 32.430672, 95.149040, 0.014906, 0.000000}}},
711  { Cs, +1, {{ 19.939056, 24.967621, 10.375884, 0.454243, 17.660248,-19.394306},
712  { 3.770511, 0.004040, 25.311275, 76.537766, 0.384730, 0.000000}}},
713  { Ba, +2, {{ 19.750200, 17.513683, 10.884892, 0.321585, 65.149834,-59.618172},
714  { 3.430748, 0.361590, 21.358307, 70.309402, 0.001418, 0.000000}}},
715  { La, +3, {{ 19.688887, 17.345703, 11.356296, 0.099418, 82.358124,-76.846909},
716  { 3.146211, 0.339586, 18.753832, 90.345459, 0.001072, 0.000000}}},
717  { Ce, +3, {{ 26.593231, 85.866432, -6.677695, 12.111847, 17.401903,-80.313423},
718  { 3.280381, 0.001012, 4.313575, 17.868504, 0.326962, 0.000000}}},
719  { Ce, +4, {{ 17.457533, 25.659941, 11.691037, 19.695251,-16.994749, -3.515096},
720  { 0.311812, -0.003793, 16.568687, 2.886395, -0.008931, 0.000000}}},
721  { Pr, +3, {{ 20.879841, 36.035797, 12.135341, 0.283103, 17.167803,-30.500784},
722  { 2.870897, 0.002364, 16.615236, 53.909359, 0.306993, 0.000000}}},
723  { Pr, +4, {{ 17.496082, 21.538509, 20.403114, 12.062211, -7.492043, -9.016722},
724  { 0.294457, -0.002742, 2.772886, 15.804613, -0.013556, 0.000000}}},
725  { Nd, +3, {{ 17.120077, 56.038139, 21.468307, 10.000671, 2.905866,-50.541992},
726  { 0.291295, 0.001421, 2.743681, 14.581367, 22.485098, 0.000000}}},
727  { Pm, +3, {{ 22.221066, 17.068142, 12.805423, 0.435687, 52.238770,-46.767181},
728  { 2.635767, 0.277039, 14.927315, 45.768017, 0.001455, 0.000000}}},
729  { Sm, +3, {{ 15.618565, 19.538092, 13.398946, -4.358811, 24.490461, -9.714854},
730  { 0.006001, 0.306379, 14.979594, 0.748825, 2.454492, 0.000000}}},
731  { Eu, +2, {{ 23.899035, 31.657497, 12.955752, 1.700576, 16.992199,-26.204315},
732  { 2.467332, 0.002230, 13.625002, 35.089481, 0.253136, 0.000000}}},
733  { Eu, +3, {{ 17.758327, 33.498665, 24.067188, 13.436883, -9.019134,-19.768026},
734  { 0.244474, -0.003901, 2.487526, 14.568011, -0.015628, 0.000000}}},
735  { Gd, +3, {{ 24.344999, 16.945311, 13.866931, 0.481674, 93.506378,-88.147179},
736  { 2.333971, 0.239215, 12.982995, 43.876347, 0.000673, 0.000000}}},
737  { Tb, +3, {{ 24.878252, 16.856016, 13.663937, 1.279671, 39.271294,-33.950317},
738  { 2.223301, 0.227290, 11.812528, 29.910065, 0.001527, 0.000000}}},
739  { Dy, +3, {{ 16.864344, 90.383461, 13.675473, 1.687078, 25.540651,-85.150650},
740  { 0.216275, 0.000593, 11.121207, 26.250975, 2.135930, 0.000000}}},
741  { Ho, +3, {{ 16.837524, 63.221336, 13.703766, 2.061602, 26.202621,-58.026505},
742  { 0.206873, 0.000796, 10.500283, 24.031883, 2.055060, 0.000000}}},
743  { Er, +3, {{ 16.810127, 22.681061, 13.864114, 2.294506, 26.864477,-17.513460},
744  { 0.198293, 0.002126, 9.973341, 22.836388, 1.979442, 0.000000}}},
745  { Tm, +3, {{ 16.787500, 15.350905, 14.182357, 2.299111, 27.573771,-10.192087},
746  { 0.190852, 0.003036, 9.602934, 22.526880, 1.912862, 0.000000}}},
747  { Yb, +2, {{ 28.443794, 16.849527, 14.165081, 3.445311, 28.308853,-23.214935},
748  { 1.863896, 0.183811, 9.225469, 23.691355, 0.001463, 0.000000}}},
749  { Yb, +3, {{ 28.191629, 16.828087, 14.167848, 2.744962, 23.171774,-18.103676},
750  { 1.842889, 0.182788, 9.045957, 20.799847, 0.001759, 0.000000}}},
751  { Lu, +3, {{ 28.828693, 16.823227, 14.247617, 3.079559, 25.647667,-20.626528},
752  { 1.776641, 0.175560, 8.575531, 19.693701, 0.001453, 0.000000}}},
753  { Hf, +4, {{ 29.267378, 16.792543, 14.785310, 2.184128, 23.791996,-18.820383},
754  { 1.697911, 0.168313, 8.190025, 18.277578, 0.001431, 0.000000}}},
755  { Ta, +5, {{ 29.539469, 16.741854, 15.182070, 1.642916, 16.437447,-11.542459},
756  { 1.612934, 0.160460, 7.654408, 17.070732, 0.001858, 0.000000}}},
757  { W, +6, {{ 29.729357, 17.247808, 15.184488, 1.154652, 0.739335, 3.945157},
758  { 1.501648, 0.140803, 6.880573, 14.299601, 14.299618, 0.000000}}},
759  { Os, +4, {{ 17.113485, 15.792370, 23.342392, 4.090271, 7.671292, 3.988390},
760  { 0.131850, 7.288542, 1.389307, 19.629425, 1.389307, 0.000000}}},
761  { Ir, +3, {{ 31.537575, 16.363338, 15.597141, 5.051404, 1.436935, 4.009459},
762  { 1.334144, 7.451918, 0.127514, 21.705648, 0.127515, 0.000000}}},
763  { Ir, +4, {{ 30.391249, 16.146996, 17.019068, 4.458904, 0.975372, 4.006865},
764  { 1.328519, 7.181766, 0.127337, 19.060146, 1.328519, 0.000000}}},
765  { Pt, +2, {{ 31.986849, 17.249048, 15.269374, 5.760234, 1.694079, 4.032512},
766  { 1.281143, 7.625512, 0.123571, 24.190826, 0.123571, 0.000000}}},
767  { Pt, +4, {{ 41.932713, 16.339224, 17.653894, 6.012420,-12.036877, 4.094551},
768  { 1.111409, 6.466086, 0.128917, 16.954155, 0.778721, 0.000000}}},
769  { Au, +1, {{ 32.124306, 16.716476, 16.814100, 7.311565, 0.993064, 4.040792},
770  { 1.216073, 7.165378, 0.118715, 20.442486, 53.095985, 0.000000}}},
771  { Au, +3, {{ 31.704271, 17.545767, 16.819551, 5.522640, 0.361725, 4.042679},
772  { 1.215561, 7.220506, 0.118812, 20.050970, 1.215562, 0.000000}}},
773  { Hg, +1, {{ 28.866837, 19.277540, 16.776051, 6.281459, 3.710289, 4.068430},
774  { 1.173967, 7.583842, 0.115351, 29.055994, 1.173968, 0.000000}}},
775  { Hg, +2, {{ 32.411079, 18.690371, 16.711773, 9.974835, -3.847611, 4.052869},
776  { 1.162980, 7.329806, 0.114518, 22.009489, 22.009493, 0.000000}}},
777  { Tl, +1, {{ 32.295044, 16.570049, 17.991013, 1.535355, 7.554591, 4.054030},
778  { 1.101544, 0.110020, 6.528559, 52.495068, 20.338634, 0.000000}}},
779  { Tl, +3, {{ 32.525639, 19.139185, 17.100321, 5.891115, 12.599463, -9.256075},
780  { 1.094966, 6.900992, 0.103667, 18.489614, -0.001401, 0.000000}}},
781  { Pb, +2, {{ 27.392647, 16.496822, 19.984501, 6.813923, 5.233910, 4.065623},
782  { 1.058874, 0.106305, 6.708123, 24.395554, 1.058874, 0.000000}}},
783  { Pb, +4, {{ 32.505657, 20.014240, 14.645661, 5.029499, 1.760138, 4.044678},
784  { 1.047035, 6.670321, 0.105279, 16.525040, 0.105279, 0.000000}}},
785  { Bi, +3, {{ 32.461437, 19.438683, 16.302486, 7.322662, 0.431704, 4.043703},
786  { 0.997930, 6.038867, 0.101338, 18.371586, 46.361046, 0.000000}}},
787  { Bi, +5, {{ 16.734028, 20.580494, 9.452623, 61.155834,-34.041023, 4.113663},
788  { 0.105076, 4.773282, 11.762162, 1.211775, 1.619408, 0.000000}}},
789  { Ra, +2, {{ 4.986228, 32.474945, 21.947443, 11.800013, 10.807292, 3.956572},
790  { 0.082597, 0.791468, 4.608034, 24.792431, 0.082597, 0.000000}}},
791  { Ac, +3, {{ 15.584983, 32.022125, 21.456327, 0.757593, 12.341252, 3.838984},
792  { 0.077438, 0.739963, 4.040735, 47.525002, 19.406845, 0.000000}}},
793  { Th, +4, {{ 15.515445, 32.090691, 13.996399, 12.918157, 7.635514, 3.831122},
794  { 0.074499, 0.711663, 3.871044, 18.596891, 3.871044, 0.000000}}},
795  { U, +3, {{ 15.360309, 32.395657, 21.961290, 1.325894, 14.251453, 3.706622},
796  { 0.067815, 0.654643, 3.643409, 39.604965, 16.330570, 0.000000}}},
797  { U, +4, {{ 15.355091, 32.235306, 0.557745, 14.396367, 21.751173, 3.705863},
798  { 0.067789, 0.652613, 42.354237, 15.908239, 3.553231, 0.000000}}},
799  { U, +6, {{ 15.333844, 31.770849, 21.274414, 13.872636, 0.048519, 3.700591},
800  { 0.067644, 0.646384, 3.317894, 14.650250, 75.339699, 0.000000}}},
801  { Np, +3, {{ 15.378152, 32.572132, 22.206125, 1.413295, 14.828381, 3.603370},
802  { 0.064613, 0.631420, 3.561936, 37.875511, 15.546129, 0.000000}}},
803  { Np, +4, {{ 15.373926, 32.423019, 21.969994, 0.662078, 14.969350, 3.603039},
804  { 0.064597, 0.629658, 3.476389, 39.438942, 15.135764, 0.000000}}},
805  { Np, +6, {{ 15.359986, 31.992825, 21.412458, 0.066574, 14.568174, 3.600942},
806  { 0.064528, 0.624505, 3.253441, 67.658318, 13.980832, 0.000000}}},
807  { Pu, +3, {{ 15.356004, 32.769127, 22.680210, 1.351055, 15.416232, 3.428895},
808  { 0.060590, 0.604663, 3.491509, 37.260635, 14.981921, 0.000000}}},
809  { Pu, +4, {{ 15.416219, 32.610569, 22.256662, 0.719495, 15.518152, 3.480408},
810  { 0.061456, 0.607938, 3.411848, 37.628792, 14.464360, 0.000000}}},
811  { Pu, +6, {{ 15.436506, 32.289719, 14.726737, 15.012391, 7.024677, 3.502325},
812  { 0.061815, 0.606541, 3.245363, 13.616438, 3.245364, 0.000000}}}
813 };
814 
815 SFDataArrayElement kELSFData[] = {
816  {H, 0, {{ 0.034900, 0.120100, 0.197000, 0.057300, 0.119500 },
817  { 0.534700, 3.586700, 12.347100, 18.952499, 38.626900 }}},
818  {He, 0, {{ 0.031700, 0.083800, 0.152600, 0.133400, 0.016400 },
819  { 0.250700, 1.475100, 4.493800, 12.664600, 31.165300 }}},
820  {Li, 0, {{ 0.075000, 0.224900, 0.554800, 1.495400, 0.935400 },
821  { 0.386400, 2.938300, 15.382900, 53.554501, 138.733704 }}},
822  {Be, 0, {{ 0.078000, 0.221000, 0.674000, 1.386700, 0.692500 },
823  { 0.313100, 2.238100, 10.151700, 30.906099, 78.327301 }}},
824  {B, 0, {{ 0.090900, 0.255100, 0.773800, 1.213600, 0.460600 },
825  { 0.299500, 2.115500, 8.381600, 24.129200, 63.131401 }}},
826  {C, 0, {{ 0.089300, 0.256300, 0.757000, 1.048700, 0.357500 },
827  { 0.246500, 1.710000, 6.409400, 18.611300, 50.252300 }}},
828  {N, 0, {{ 0.102200, 0.321900, 0.798200, 0.819700, 0.171500 },
829  { 0.245100, 1.748100, 6.192500, 17.389400, 48.143101 }}},
830  {O, 0, {{ 0.097400, 0.292100, 0.691000, 0.699000, 0.203900 },
831  { 0.206700, 1.381500, 4.694300, 12.710500, 32.472599 }}},
832  {F, 0, {{ 0.108300, 0.317500, 0.648700, 0.584600, 0.142100 },
833  { 0.205700, 1.343900, 4.278800, 11.393200, 28.788099 }}},
834  {Ne, 0, {{ 0.126900, 0.353500, 0.558200, 0.467400, 0.146000 },
835  { 0.220000, 1.377900, 4.020300, 9.493400, 23.127800 }}},
836  {Na, 0, {{ 0.214200, 0.685300, 0.769200, 1.658900, 1.448200 },
837  { 0.333400, 2.344600, 10.083000, 48.303699, 138.270004 }}},
838  {Mg, 0, {{ 0.231400, 0.686600, 0.967700, 2.188200, 1.133900 },
839  { 0.327800, 2.272000, 10.924100, 39.289799, 101.974800 }}},
840  {Al, 0, {{ 0.239000, 0.657300, 1.201100, 2.558600, 1.231200 },
841  { 0.313800, 2.106300, 10.416300, 34.455200, 98.534401 }}},
842  {Si, 0, {{ 0.251900, 0.637200, 1.379500, 2.508200, 1.050000 },
843  { 0.307500, 2.017400, 9.674600, 29.374399, 80.473198 }}},
844  {P, 0, {{ 0.254800, 0.610600, 1.454100, 2.320400, 0.847700 },
845  { 0.290800, 1.874000, 8.517600, 24.343399, 63.299599 }}},
846  {S, 0, {{ 0.249700, 0.562800, 1.389900, 2.186500, 0.771500 },
847  { 0.268100, 1.671100, 7.026700, 19.537701, 50.388802 }}},
848  {Cl, 0, {{ 0.244300, 0.539700, 1.391900, 2.019700, 0.662100 },
849  { 0.246800, 1.524200, 6.153700, 16.668699, 42.308601 }}},
850  {Ar, 0, {{ 0.238500, 0.501700, 1.342800, 1.889900, 0.607900 },
851  { 0.228900, 1.369400, 5.256100, 14.092800, 35.536098 }}},
852  {K, 0, {{ 0.411500, 1.403100, 2.278400, 2.674200, 2.216200 },
853  { 0.370300, 3.387400, 13.102900, 68.959198, 194.432907 }}},
854  {Ca, 0, {{ 0.405400, 1.388000, 2.160200, 3.753200, 2.206300 },
855  { 0.349900, 3.099100, 11.960800, 53.935299, 142.389206 }}},
856  {Sc, 0, {{ 0.378700, 1.218100, 2.059400, 3.261800, 2.387000 },
857  { 0.313300, 2.585600, 9.581300, 41.768799, 116.728203 }}},
858  {Ti, 0, {{ 0.382500, 1.259800, 2.000800, 3.061700, 2.069400 },
859  { 0.304000, 2.486300, 9.278300, 39.075100, 109.458298 }}},
860  {V, 0, {{ 0.387600, 1.275000, 1.910900, 2.831400, 1.897900 },
861  { 0.296700, 2.378000, 8.798100, 35.952801, 101.720100 }}},
862  {Cr, 0, {{ 0.404600, 1.369600, 1.894100, 2.080000, 1.219600 },
863  { 0.298600, 2.395800, 9.140600, 37.470100, 113.712097 }}},
864  {Mn, 0, {{ 0.379600, 1.209400, 1.781500, 2.542000, 1.593700 },
865  { 0.269900, 2.045500, 7.472600, 31.060400, 91.562202 }}},
866  {Fe, 0, {{ 0.394600, 1.272500, 1.703100, 2.314000, 1.479500 },
867  { 0.271700, 2.044300, 7.600700, 29.971399, 86.226501 }}},
868  {Co, 0, {{ 0.411800, 1.316100, 1.649300, 2.193000, 1.283000 },
869  { 0.274200, 2.037200, 7.720500, 29.968000, 84.938301 }}},
870  {Ni, 0, {{ 0.386000, 1.176500, 1.545100, 2.073000, 1.381400 },
871  { 0.247800, 1.766000, 6.310700, 25.220400, 74.314598 }}},
872  {Cu, 0, {{ 0.431400, 1.320800, 1.523600, 1.467100, 0.856200 },
873  { 0.269400, 1.922300, 7.347400, 28.989201, 90.624603 }}},
874  {Zn, 0, {{ 0.428800, 1.264600, 1.447200, 1.829400, 1.093400 },
875  { 0.259300, 1.799800, 6.750000, 25.586000, 73.528397 }}},
876  {Ga, 0, {{ 0.481800, 1.403200, 1.656100, 2.460500, 1.105400 },
877  { 0.282500, 1.978500, 8.754600, 32.523800, 98.552299 }}},
878  {Ge, 0, {{ 0.465500, 1.301400, 1.608800, 2.699800, 1.300300 },
879  { 0.264700, 1.792600, 7.607100, 26.554100, 77.523804 }}},
880  {As, 0, {{ 0.451700, 1.222900, 1.585200, 2.795800, 1.263800 },
881  { 0.249300, 1.643600, 6.815400, 22.368099, 62.039001 }}},
882  {Se, 0, {{ 0.447700, 1.167800, 1.584300, 2.808700, 1.195600 },
883  { 0.240500, 1.544200, 6.323100, 19.461000, 52.023300 }}},
884  {Br, 0, {{ 0.479800, 1.194800, 1.869500, 2.695300, 0.820300 },
885  { 0.250400, 1.596300, 6.965300, 19.849199, 50.323299 }}},
886  {Kr, 0, {{ 0.454600, 1.099300, 1.769600, 2.706800, 0.867200 },
887  { 0.230900, 1.427900, 5.944900, 16.675200, 42.224300 }}},
888  {Rb, 0, {{ 1.016000, 2.852800, 3.546600, -7.780400, 12.114800 },
889  { 0.485300, 5.092500, 25.785101, 130.451508, 138.677505 }}},
890  {Sr, 0, {{ 0.670300, 1.492600, 3.336800, 4.460000, 3.150100 },
891  { 0.319000, 2.228700, 10.350400, 52.329102, 151.221603 }}},
892  {Y, 0, {{ 0.689400, 1.547400, 3.245000, 4.212600, 2.976400 },
893  { 0.318900, 2.290400, 10.006200, 44.077099, 125.012001 }}},
894  {Zr, 0, {{ 0.671900, 1.468400, 3.166800, 3.955700, 2.892000 },
895  { 0.303600, 2.124900, 8.923600, 36.845798, 108.204903 }}},
896  {Nb, 0, {{ 0.612300, 1.267700, 3.034800, 3.384100, 2.368300 },
897  { 0.270900, 1.768300, 7.248900, 27.946501, 98.562401 }}},
898  {Mo, 0, {{ 0.677300, 1.479800, 3.178800, 3.082400, 1.838400 },
899  { 0.292000, 2.060600, 8.112900, 30.533600, 100.065804 }}},
900  {Tc, 0, {{ 0.708200, 1.639200, 3.199300, 3.432700, 1.871100 },
901  { 0.297600, 2.210600, 8.524600, 33.145599, 96.637703 }}},
902  {Ru, 0, {{ 0.673500, 1.493400, 3.096600, 2.725400, 1.559700 },
903  { 0.277300, 1.971600, 7.324900, 26.689100, 90.558098 }}},
904  {Rh, 0, {{ 0.641300, 1.369000, 2.985400, 2.695200, 1.543300 },
905  { 0.258000, 1.772100, 6.385400, 23.254900, 85.151703 }}},
906  {Pd, 0, {{ 0.590400, 1.177500, 2.651900, 2.287500, 0.868900 },
907  { 0.232400, 1.501900, 5.159100, 15.542800, 46.821301 }}},
908  {Ag, 0, {{ 0.637700, 1.379000, 2.829400, 2.363100, 1.455300 },
909  { 0.246600, 1.697400, 5.765600, 20.094299, 76.737198 }}},
910  {Cd, 0, {{ 0.636400, 1.424700, 2.780200, 2.597300, 1.788600 },
911  { 0.240700, 1.682300, 5.658800, 20.721901, 69.110901 }}},
912  {In, 0, {{ 0.676800, 1.658900, 2.774000, 3.183500, 2.132600 },
913  { 0.252200, 1.854500, 6.293600, 25.145700, 84.544800 }}},
914  {Sn, 0, {{ 0.722400, 1.961000, 2.716100, 3.560300, 1.897200 },
915  { 0.265100, 2.060400, 7.301100, 27.549299, 81.334900 }}},
916  {Sb, 0, {{ 0.710600, 1.924700, 2.614900, 3.832200, 1.889900 },
917  { 0.256200, 1.964600, 6.885200, 24.764799, 68.916801 }}},
918  {Te, 0, {{ 0.694700, 1.869000, 2.535600, 4.001300, 1.895500 },
919  { 0.245900, 1.854200, 6.441100, 22.173000, 59.220600 }}},
920  {I, 0, {{ 0.704700, 1.948400, 2.594000, 4.152600, 1.505700 },
921  { 0.245500, 1.863800, 6.763900, 21.800699, 56.439499 }}},
922  {Xe, 0, {{ 0.673700, 1.790800, 2.412900, 4.210000, 1.705800 },
923  { 0.230500, 1.689000, 5.821800, 18.392799, 47.249599 }}},
924  {Cs, 0, {{ 1.270400, 3.801800, 5.661800, 0.920500, 4.810500 },
925  { 0.435600, 4.205800, 23.434200, 136.778305, 171.756104 }}},
926  {Ba, 0, {{ 0.904900, 2.607600, 4.849800, 5.160300, 4.738800 },
927  { 0.306600, 2.436300, 12.182100, 54.613499, 161.997803 }}},
928  {La, 0, {{ 0.840500, 2.386300, 4.613900, 5.151400, 4.794900 },
929  { 0.279100, 2.141000, 10.340000, 41.914799, 132.020401 }}},
930  {Ce, 0, {{ 0.855100, 2.391500, 4.577200, 5.027800, 4.511800 },
931  { 0.280500, 2.120000, 10.180800, 42.063301, 130.989304 }}},
932  {Pr, 0, {{ 0.909600, 2.531300, 4.526600, 4.637600, 4.369000 },
933  { 0.293900, 2.247100, 10.826600, 48.884201, 147.602005 }}},
934  {Nd, 0, {{ 0.880700, 2.418300, 4.444800, 4.685800, 4.172500 },
935  { 0.280200, 2.083600, 10.035700, 47.450600, 146.997604 }}},
936  {Pm, 0, {{ 0.947100, 2.546300, 4.352300, 4.478900, 3.908000 },
937  { 0.297700, 2.227600, 10.576200, 49.361900, 145.358002 }}},
938  {Sm, 0, {{ 0.969900, 2.583700, 4.277800, 4.457500, 3.598500 },
939  { 0.300300, 2.244700, 10.648700, 50.799400, 146.417892 }}},
940  {Eu, 0, {{ 0.869400, 2.241300, 3.919600, 3.969400, 4.549800 },
941  { 0.265300, 1.859000, 8.399800, 36.739700, 125.708900 }}},
942  {Gd, 0, {{ 0.967300, 2.470200, 4.114800, 4.497200, 3.209900 },
943  { 0.290900, 2.101400, 9.706700, 43.426998, 125.947403 }}},
944  {Tb, 0, {{ 0.932500, 2.367300, 3.879100, 3.967400, 3.799600 },
945  { 0.276100, 1.951100, 8.929600, 41.593700, 131.012207 }}},
946  {Dy, 0, {{ 0.950500, 2.370500, 3.821800, 4.047100, 3.445100 },
947  { 0.277300, 1.946900, 8.886200, 43.093800, 133.139603 }}},
948  {Ho, 0, {{ 0.924800, 2.242800, 3.618200, 3.791000, 3.791200 },
949  { 0.266000, 1.818300, 7.965500, 33.112900, 101.813904 }}},
950  {Er, 0, {{ 1.037300, 2.482400, 3.655800, 3.892500, 3.005600 },
951  { 0.294400, 2.079700, 9.415600, 45.805599, 132.772003 }}},
952  {Tm, 0, {{ 1.007500, 2.378700, 3.544000, 3.693200, 3.175900 },
953  { 0.281600, 1.948600, 8.716200, 41.841999, 125.031998 }}},
954  {Yb, 0, {{ 1.034700, 2.391100, 3.461900, 3.655600, 3.005200 },
955  { 0.285500, 1.967900, 8.761900, 42.330399, 125.649902 }}},
956  {Lu, 0, {{ 0.992700, 2.243600, 3.355400, 3.781300, 3.099400 },
957  { 0.270100, 1.807300, 7.811200, 34.484901, 103.352600 }}},
958  {Hf, 0, {{ 1.029500, 2.291100, 3.411000, 3.949700, 2.492500 },
959  { 0.276100, 1.862500, 8.096100, 34.271198, 98.529503 }}},
960  {Ta, 0, {{ 1.019000, 2.229100, 3.409700, 3.925200, 2.267900 },
961  { 0.269400, 1.796200, 7.694400, 31.094200, 91.108902 }}},
962  {W, 0, {{ 0.985300, 2.116700, 3.357000, 3.798100, 2.279800 },
963  { 0.256900, 1.674500, 7.009800, 26.923401, 81.390999 }}},
964  {Re, 0, {{ 0.991400, 2.085800, 3.453100, 3.881200, 1.852600 },
965  { 0.254800, 1.651800, 6.884500, 26.723400, 81.721497 }}},
966  {Os, 0, {{ 0.981300, 2.032200, 3.366500, 3.623500, 1.974100 },
967  { 0.248700, 1.597300, 6.473700, 23.281700, 70.925400 }}},
968  {Ir, 0, {{ 1.019400, 2.064500, 3.442500, 3.491400, 1.697600 },
969  { 0.255400, 1.647500, 6.596600, 23.226900, 70.027199 }}},
970  {Pt, 0, {{ 0.914800, 1.809600, 3.213400, 3.295300, 1.575400 },
971  { 0.226300, 1.381300, 5.324300, 17.598700, 60.017101 }}},
972  {Au, 0, {{ 0.967400, 1.891600, 3.399300, 3.052400, 1.260700 },
973  { 0.235800, 1.471200, 5.675800, 18.711901, 61.528599 }}},
974  {Hg, 0, {{ 1.003300, 1.946900, 3.439600, 3.154800, 1.418000 },
975  { 0.241300, 1.529800, 5.800900, 19.452000, 60.575298 }}},
976  {Tl, 0, {{ 1.068900, 2.103800, 3.603900, 3.492700, 1.828300 },
977  { 0.254000, 1.671500, 6.350900, 23.153099, 78.709900 }}},
978  {Pb, 0, {{ 1.089100, 2.186700, 3.616000, 3.803100, 1.899400 },
979  { 0.255200, 1.717400, 6.513100, 23.917000, 74.703903 }}},
980  {Bi, 0, {{ 1.100700, 2.230600, 3.568900, 4.154900, 2.038200 },
981  { 0.254600, 1.735100, 6.494800, 23.646400, 70.377998 }}},
982  {Po, 0, {{ 1.156800, 2.435300, 3.645900, 4.406400, 1.717900 },
983  { 0.264800, 1.878600, 7.174900, 25.176600, 69.282097 }}},
984  {At, 0, {{ 1.090900, 2.197600, 3.383100, 4.670000, 2.127700 },
985  { 0.246600, 1.670700, 6.019700, 20.765699, 57.266300 }}},
986  {Rn, 0, {{ 1.075600, 2.163000, 3.317800, 4.885200, 2.048900 },
987  { 0.240200, 1.616900, 5.764400, 19.456800, 52.500900 }}},
988  {Fr, 0, {{ 1.428200, 3.508100, 5.676700, 4.196400, 3.894600 },
989  { 0.318300, 2.688900, 13.481600, 54.386600, 200.832108 }}},
990  {Ra, 0, {{ 1.312700, 3.124300, 5.298800, 5.389100, 5.413300 },
991  { 0.288700, 2.289700, 10.827600, 43.538898, 145.610901 }}},
992  {Ac, 0, {{ 1.312800, 3.102100, 5.338500, 5.961100, 4.756200 },
993  { 0.286100, 2.250900, 10.528700, 41.779598, 128.297302 }}},
994  {Th, 0, {{ 1.255300, 2.917800, 5.086200, 6.120600, 4.712200 },
995  { 0.270100, 2.063600, 9.305100, 34.597698, 107.919998 }}},
996  {Pa, 0, {{ 1.321800, 3.144400, 5.437100, 5.644400, 4.010700 },
997  { 0.282700, 2.225000, 10.245400, 41.116199, 124.444901 }}},
998  {U, 0, {{ 1.338200, 3.204300, 5.455800, 5.483900, 3.634200 },
999  { 0.283800, 2.245200, 10.251900, 41.725101, 124.902298 }}},
1000  {Np, 0, {{ 1.519300, 4.005300, 6.532700, -0.140200, 6.748900 },
1001  { 0.321300, 2.820600, 14.887800, 68.910301, 81.725700 }}},
1002  {Pu, 0, {{ 1.351700, 3.293700, 5.321300, 4.646600, 3.571400 },
1003  { 0.281300, 2.241800, 9.995200, 42.793900, 132.173904 }}},
1004  {Am, 0, {{ 1.213500, 2.796200, 4.754500, 4.573100, 4.478600 },
1005  { 0.248300, 1.843700, 7.542100, 29.384100, 112.457901 }}},
1006  {Cm, 0, {{ 1.293700, 3.110000, 5.039300, 4.754600, 3.503100 },
1007  { 0.263800, 2.034100, 8.710100, 35.299198, 109.497200 }}},
1008  {Bk, 0, {{ 1.291500, 3.102300, 4.930900, 4.600900, 3.466100 },
1009  { 0.261100, 2.002300, 8.437700, 34.155899, 105.891098 }}},
1010  {Cf, 0, {{ 1.208900, 2.739100, 4.348200, 4.004700, 4.649700 },
1011  { 0.242100, 1.748700, 6.726200, 23.215300, 80.310799 }}}
1012 };
1013 
1014 } // namespace data
1015 
1016 // --------------------------------------------------------------------
1017 // atom_type_traits
1018 
1019 atom_type_traits::atom_type_traits(const std::string& symbol)
1020  : m_info(nullptr)
1021 {
1022  for (auto& i: data::kKnownAtoms)
1023  {
1024  if (cif::iequals(i.symbol, symbol))
1025  {
1026  m_info = &i;
1027  break;
1028  }
1029  }
1030 
1031  if (symbol == "X")
1032  m_info = &data::kKnownAtoms[0];
1033 
1034  if (m_info == nullptr)
1035  throw std::invalid_argument("Not a known element: " + symbol);
1036 }
1037 
1038 atom_type_traits::atom_type_traits(atom_type t)
1039 {
1040  if (t < H or t >= data::kKnownAtomsCount)
1041  throw std::invalid_argument("atomType out of range");
1042 
1043  m_info = &data::kKnownAtoms[t];
1044 
1045  assert(m_info->type == t);
1046 }
1047 
1048 bool atom_type_traits::is_element(const std::string& symbol)
1049 {
1050  bool result = false;
1051 
1052  for (auto& i: data::kKnownAtoms)
1053  {
1054  if (cif::iequals(i.symbol, symbol))
1055  {
1056  result = true;
1057  break;
1058  }
1059  }
1060 
1061  return result;
1062 }
1063 
1064 bool atom_type_traits::is_metal(const std::string& symbol)
1065 {
1066  bool result = false;
1067 
1068  for (auto& i: data::kKnownAtoms)
1069  {
1070  if (cif::iequals(i.symbol, symbol))
1071  {
1072  result = i.metal;
1073  break;
1074  }
1075  }
1076 
1077  return result;
1078 }
1079 
1080 auto atom_type_traits::wksf(int charge) const -> const SFData&
1081 {
1082  auto type = m_info->type;
1083  if (type == D)
1084  type = H;
1085 
1086  for (auto& sf: data::kWKSFData)
1087  {
1088  if (sf.symbol == type and sf.charge == charge)
1089  return sf.sf;
1090  }
1091 
1092  if (charge != 0)
1093  {
1094  // Oops, not found. Fall back to zero charge and see if we can use that
1095 
1096  if (cif::VERBOSE > 0)
1097  std::cerr << "No scattering factor found for " << name() << " with charge " << charge << " will try to fall back to zero charge..." << std::endl;
1098 
1099  for (auto& sf: data::kWKSFData)
1100  {
1101  if (sf.symbol == type and sf.charge == 0)
1102  return sf.sf;
1103  }
1104  }
1105 
1106  throw std::out_of_range("No scattering factor found for " + name() + std::to_string(charge));
1107 }
1108 
1109 auto atom_type_traits::elsf() const -> const SFData&
1110 {
1111  auto type = m_info->type;
1112  if (type == D)
1113  type = H;
1114 
1115  for (auto& sf: data::kELSFData)
1116  {
1117  if (sf.symbol == type)
1118  return sf.sf;
1119  }
1120 
1121  throw std::invalid_argument("No scattering factor found for " + name());
1122 }
1123 
1124 // ionic radii
1125 
1126 float atom_type_traits::crystal_ionic_radius(int charge) const
1127 {
1128  float result = data::kNA;
1129 
1130  if (charge >= -3 and charge <= 8)
1131  {
1132  for (auto &r : data::kCrystalIonicRadii)
1133  {
1134  if (r.type != m_info->type)
1135  continue;
1136 
1137  result = r.radii[charge < 0 ? charge + 3 : charge + 2] / 100.0f;
1138  break;
1139  }
1140  }
1141 
1142  return result;
1143 }
1144 
1145 float atom_type_traits::effective_ionic_radius(int charge) const
1146 {
1147  float result = data::kNA;
1148 
1149  if (charge >= -3 and charge <= 8)
1150  {
1151  for (auto &r : data::kEffectiveIonicRadii)
1152  {
1153  if (r.type != m_info->type)
1154  continue;
1155 
1156  result = r.radii[charge < 0 ? charge + 3 : charge + 2] / 100.0f;
1157  break;
1158  }
1159  }
1160 
1161  return result;
1162 }
1163 
1164 }
cif::data::kWKSFData
SFDataArrayElement kWKSFData[]
Definition: atom_type.cpp:386
cif::data::kCrystalIonicRadii
const struct cif::data::ionic_radii kCrystalIonicRadii[]
Dy
#define Dy(V)
Definition: forward_zernike_volume.cpp:784
cif::iequals
bool iequals(std::string_view a, std::string_view b)
Definition: text.cpp:59
i
#define i
Definition: numerical_recipes.cpp:2493
cif::data::kEffectiveIonicRadii
const struct cif::data::ionic_radii kEffectiveIonicRadii[]
cif::data::SFDataArrayElement::sf
atom_type_traits::SFData sf
Definition: atom_type.cpp:383
cif::data::kKnownAtomsCount
uint32_t kKnownAtomsCount
Definition: atom_type.cpp:164
cif::VERBOSE
int VERBOSE
Definition: utilities.cpp:58
cif::data::kNA
const float kNA
Definition: atom_type.cpp:37
cif::data::kKnownAtoms
const atom_type_info kKnownAtoms[]
Definition: atom_type.cpp:39
cif::data::ionic_radii::radii
float radii[11]
Definition: atom_type.cpp:172
cif::data::kELSFData
SFDataArrayElement kELSFData[]
Definition: atom_type.cpp:815
K
constexpr int K
Definition: integration.cpp:123
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std::string to_string(bond_type bondType)
Definition: compound.cpp:43
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Definition: atom_type.cpp:169
cif::data::ionic_radii::type
atom_type type
Definition: atom_type.cpp:171
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