#ifndef ATOMINFO_H__ #define ATOMINFO_H__ /* CRC Handbook of Chemistry & Physics, 63rd edition, 1982-1983 CRC Handbook of Chemistry & Physics, 70th edition, 1989-1990 */ typedef struct { int Z; const char *Symbol; const char *Name; float Mass; } T_PSE; #ifndef ATOMINFO_C__ extern const T_PSE PSE[]; #else const T_PSE PSE[] = { { 1, "H", "hydrogen", 1.008 }, { 1, "D", "deuterium", 2.000 }, { 2, "He", "helium", 4.003 }, { 3, "Li", "lithium", 6.941 }, { 4, "Be", "beryllium", 9.012 }, { 5, "B", "boron", 10.811 }, { 6, "C", "carbon", 12.011 }, { 7, "N", "nitrogen", 14.007 }, { 8, "O", "oxygen", 15.999 }, { 9, "F", "fluorine", 18.998 }, { 10, "Ne", "neon", 20.180 }, { 11, "Na", "sodium", 22.990 }, { 12, "Mg", "magnesium", 24.305 }, { 13, "Al", "aluminium", 26.982 }, { 14, "Si", "silicon", 28.086 }, { 15, "P", "phosphorus", 30.974 }, { 16, "S", "sulphur", 32.066 }, { 17, "Cl", "chlorine", 35.452 }, { 18, "Ar", "argon", 39.948 }, { 19, "K", "potassium", 39.098 }, { 20, "Ca", "calcium", 40.078 }, { 21, "Sc", "scandium", 44.956 }, { 22, "Ti", "titanium", 47.883 }, { 23, "V", "vanadium", 50.941 }, { 24, "Cr", "chromium", 51.996 }, { 25, "Mn", "manganese", 54.938 }, { 26, "Fe", "iron", 55.847 }, { 27, "Co", "cobalt", 58.933 }, { 28, "Ni", "nickel", 58.691 }, { 29, "Cu", "copper", 63.546 }, { 30, "Zn", "zinc", 65.392 }, { 31, "Ga", "gallium", 69.723 }, { 32, "Ge", "germanium", 72.612 }, { 33, "As", "arsenic", 74.922 }, { 34, "Se", "selenium", 78.963 }, { 35, "Br", "bromine", 79.904 }, { 36, "Kr", "krypton", 83.801 }, { 37, "Rb", "rubidium", 85.468 }, { 38, "Sr", "strontium", 87.621 }, { 39, "Y", "yttrium", 88.906 }, { 40, "Zr", "zirconium", 91.224 }, { 41, "Nb", "niobium", 92.906 }, { 42, "Mo", "molybdenum", 95.941 }, { 43, "Tc", "technetium", 98.000 }, { 44, "Ru", "ruthenium", 101.072 }, { 45, "Rh", "rhodium", 102.905 }, { 46, "Pd", "palladium", 106.421 }, { 47, "Ag", "silver", 107.868 }, { 48, "Cd", "cadmium", 112.411 }, { 49, "In", "indium", 114.821 }, { 50, "Sn", "tin", 118.710 }, { 51, "Sb", "antimony", 121.753 }, { 52, "Te", "tellurium", 127.603 }, { 53, "I", "iodine", 126.904 }, { 54, "Xe", "xenon", 131.292 }, { 55, "Cs", "caesium", 132.905 }, { 56, "Ba", "barium", 137.327 }, { 57, "La", "lanthanum", 138.906 }, { 58, "Ce", "cerium", 140.115 }, { 59, "Pr", "praseodymium", 140.908 }, { 60, "Nd", "neodymium", 144.243 }, { 61, "Pm", "promethium", 145.000 }, { 62, "Sm", "samarium", 150.363 }, { 63, "Eu", "europium", 151.965 }, { 64, "Gd", "gadolinium", 157.253 }, { 65, "Tb", "terbium", 158.925 }, { 66, "Dy", "dysprosium", 162.503 }, { 67, "Ho", "holmium", 164.930 }, { 68, "Er", "erbium", 167.263 }, { 69, "Tm", "thulium", 168.934 }, { 70, "Yb", "ytterbium", 173.043 }, { 71, "Lu", "lutetium", 174.967 }, { 72, "Hf", "hafnium", 178.492 }, { 73, "Ta", "tantalum", 180.948 }, { 74, "W", "tungsten", 183.853 }, { 75, "Re", "rhenium", 186.207 }, { 76, "Os", "osmium", 190.210 }, { 77, "Ir", "iridium", 192.223 }, { 78, "Pt", "platinum", 195.083 }, { 79, "Au", "gold", 196.967 }, { 80, "Hg", "mercury", 200.593 }, { 81, "Tl", "thallium", 204.383 }, { 82, "Pb", "lead", 207.210 }, { 83, "Bi", "bismuth", 208.980 }, { 84, "Po", "polonium", 209.000 }, { 85, "At", "astatine", 210.000 }, { 86, "Rn", "radon", 222.000 }, { 87, "Fr", "francium", 223.000 }, { 88, "Ra", "radium", 226.025 }, { 89, "Ac", "actinium", 227.028 }, { 90, "Th", "thorium", 232.038 }, { 91, "Pa", "protactinium", 231.035 }, { 92, "U", "uranium", 238.028 }, { 93, "Np", "neptunium", 237.048 }, { 94, "Pu", "plutonium", 244.000 }, { 95, "Am", "americium", 243.000 }, { 96, "Cm", "curium", 247.000 }, { 97, "Bk", "berkelium", 247.000 }, { 98, "Cf", "californium", 251.000 }, { 99, "Es", "einsteinium", 254.000 }, { 100, "Fm", "fermium", 257.000 }, { 101, "Md", "mendelevium", 258.000 }, { 102, "No", "nobelium", 259.000 }, { 103, "Lr", "lawrencium", 260.000 }, { 0, NULL, NULL, 0. } }; #endif /* ATOMINFO_C__ */ /* International Tables for Crystallography Volume C Mathematical, Physical and Chemical Tables Edited by A.J.C. Wilson Kluwer Academic Publishers Dordrecht/Boston/London 1992 Table 6.1.1.4 (pp. 500-502) Coefficients for analytical approximation to the scattering factors of Tables 6.1.1.1 and 6.1.1.3 [ Table 6.1.1.4 is a reprint of Table 2.2B, pp. 99-101, International Tables for X-ray Crystallography, Volume IV, The Kynoch Press: Birmingham, England, 1974. There is just one difference, see "Tl3+". ] */ typedef struct { const char *Label; float a[4], b[4], c; } T_SF_IT92_CAA; #ifndef ATOMINFO_C__ extern const T_SF_IT92_CAA SF_IT92_CAA[]; #else const T_SF_IT92_CAA SF_IT92_CAA[] = { { "H", { 0.493002, 0.322912, 0.140191, 0.040810 }, { 10.5109, 26.1257, 3.14236, 57.7997 }, 0.003038 }, { "H'", { 0.489918, 0.262003, 0.196767, 0.049879 }, { 20.6593, 7.74039, 49.5519, 2.20159 }, 0.001305 }, /* "'" added */ { "D", { 0.489918, 0.262003, 0.196767, 0.049879 }, { 20.6593, 7.74039, 49.5519, 2.20159 }, 0.001305 }, /* copy of "H'" */ { "H1-", { 0.897661, 0.565616, 0.415815, 0.116973 }, { 53.1368, 15.1870, 186.576, 3.56709 }, 0.002389 }, { "He", { 0.873400, 0.630900, 0.311200, 0.178000 }, { 9.10370, 3.35680, 22.9276, 0.982100 }, 0.006400 }, { "Li", { 1.12820, 0.750800, 0.617500, 0.465300 }, { 3.95460, 1.05240, 85.3905, 168.261 }, 0.037700 }, { "Li1+", { 0.696800, 0.788800, 0.341400, 0.156300 }, { 4.62370, 1.95570, 0.631600, 10.0953 }, 0.016700 }, { "Be", { 1.59190, 1.12780, 0.539100, 0.702900 }, { 43.6427, 1.86230, 103.483, 0.542000 }, 0.038500 }, { "Be2+", { 6.26030, 0.884900, 0.799300, 0.164700 }, { 0.002700, 0.831300, 2.27580, 5.11460 }, -6.1092 }, { "B", { 2.05450, 1.33260, 1.09790, 0.706800 }, { 23.2185, 1.02100, 60.3498, 0.140300 }, -0.19320 }, { "C", { 2.31000, 1.02000, 1.58860, 0.865000 }, { 20.8439, 10.2075, 0.568700, 51.6512 }, 0.215600 }, { "Cval", { 2.26069, 1.56165, 1.05075, 0.839259 }, { 22.6907, 0.656665, 9.75618, 55.5949 }, 0.286977 }, { "N", { 12.2126, 3.13220, 2.01250, 1.16630 }, { 0.005700, 9.89330, 28.9975, 0.582600 }, -11.529 }, { "O", { 3.04850, 2.28680, 1.54630, 0.867000 }, { 13.2771, 5.70110, 0.323900, 32.9089 }, 0.250800 }, { "O1-", { 4.19160, 1.63969, 1.52673, -20.307 }, { 12.8573, 4.17236, 47.0179, -0.01404 }, 21.9412 }, { "O2-", { 3.75040, 2.84294, 1.54298, 1.62091 }, { 16.5151, 6.59203, 0.319201, 43.3486 }, 0.242060 }, /* Hovestreydt, Acta Cryst. (1983) A39, 268-269 */ { "F", { 3.53920, 2.64120, 1.51700, 1.02430 }, { 10.2825, 4.29440, 0.261500, 26.1476 }, 0.277600 }, { "F1-", { 3.63220, 3.51057, 1.26064, 0.940706 }, { 5.27756, 14.7353, 0.442258, 47.3437 }, 0.653396 }, { "Ne", { 3.95530, 3.11250, 1.45460, 1.12510 }, { 8.40420, 3.42620, 0.230600, 21.7184 }, 0.351500 }, { "Na", { 4.76260, 3.17360, 1.26740, 1.11280 }, { 3.28500, 8.84220, 0.313600, 129.424 }, 0.676000 }, { "Na1+", { 3.25650, 3.93620, 1.39980, 1.00320 }, { 2.66710, 6.11530, 0.200100, 14.0390 }, 0.404000 }, { "Mg", { 5.42040, 2.17350, 1.22690, 2.30730 }, { 2.82750, 79.2611, 0.380800, 7.19370 }, 0.858400 }, { "Mg2+", { 3.49880, 3.83780, 1.32840, 0.849700 }, { 2.16760, 4.75420, 0.185000, 10.1411 }, 0.485300 }, { "Al", { 6.42020, 1.90020, 1.59360, 1.96460 }, { 3.03870, 0.742600, 31.5472, 85.0886 }, 1.11510 }, { "Al3+", { 4.17448, 3.38760, 1.20296, 0.528137 }, { 1.93816, 4.14553, 0.228753, 8.28524 }, 0.706786 }, { "Si", { 6.29150, 3.03530, 1.98910, 1.54100 }, { 2.43860, 32.3337, 0.678500, 81.6937 }, 1.14070 }, /* copy of "Siv" */ { "Siv", { 6.29150, 3.03530, 1.98910, 1.54100 }, { 2.43860, 32.3337, 0.678500, 81.6937 }, 1.14070 }, { "Sival", { 5.66269, 3.07164, 2.62446, 1.39320 }, { 2.66520, 38.6634, 0.916946, 93.5458 }, 1.24707 }, { "Si4+", { 4.43918, 3.20345, 1.19453, 0.416530 }, { 1.64167, 3.43757, 0.214900, 6.65365 }, 0.746297 }, { "P", { 6.43450, 4.17910, 1.78000, 1.49080 }, { 1.90670, 27.1570, 0.526000, 68.1645 }, 1.11490 }, { "S", { 6.90530, 5.20340, 1.43790, 1.58630 }, { 1.46790, 22.2151, 0.253600, 56.1720 }, 0.866900 }, { "Cl", { 11.4604, 7.19640, 6.25560, 1.64550 }, { 0.010400, 1.16620, 18.5194, 47.7784 }, -9.5574 }, { "Cl1-", { 18.2915, 7.20840, 6.53370, 2.33860 }, { 0.006600, 1.17170, 19.5424, 60.4486 }, -16.378 }, { "Ar", { 7.48450, 6.77230, 0.653900, 1.64420 }, { 0.907200, 14.8407, 43.8983, 33.3929 }, 1.44450 }, { "K", { 8.21860, 7.43980, 1.05190, 0.865900 }, { 12.7949, 0.774800, 213.187, 41.6841 }, 1.42280 }, { "K1+", { 7.95780, 7.49170, 6.35900, 1.19150 }, { 12.6331, 0.767400, -0.00200, 31.9128 }, -4.9978 }, { "Ca", { 8.62660, 7.38730, 1.58990, 1.02110 }, { 10.4421, 0.659900, 85.7484, 178.437 }, 1.37510 }, { "Ca2+", { 15.6348, 7.95180, 8.43720, 0.853700 }, { -0.00740, 0.608900, 10.3116, 25.9905 }, -14.875 }, { "Sc", { 9.18900, 7.36790, 1.64090, 1.46800 }, { 9.02130, 0.572900, 136.108, 51.3531 }, 1.33290 }, { "Sc3+", { 13.4008, 8.02730, 1.65943, 1.57936 }, { 0.298540, 7.96290, -0.28604, 16.0662 }, -6.6667 }, { "Ti", { 9.75950, 7.35580, 1.69910, 1.90210 }, { 7.85080, 0.500000, 35.6338, 116.105 }, 1.28070 }, { "Ti2+", { 9.11423, 7.62174, 2.27930, 0.087899 }, { 7.52430, 0.457585, 19.5361, 61.6558 }, 0.897155 }, { "Ti3+", { 17.7344, 8.73816, 5.25691, 1.92134 }, { 0.220610, 7.04716, -0.15762, 15.9768 }, -14.652 }, { "Ti4+", { 19.5114, 8.23473, 2.01341, 1.52080 }, { 0.178847, 6.67018, -0.29263, 12.9464 }, -13.280 }, { "V", { 10.2971, 7.35110, 2.07030, 2.05710 }, { 6.86570, 0.438500, 26.8938, 102.478 }, 1.21990 }, { "V2+", { 10.1060, 7.35410, 2.28840, 0.022300 }, { 6.88180, 0.440900, 20.3004, 115.122 }, 1.22980 }, { "V3+", { 9.43141, 7.74190, 2.15343, 0.016865 }, { 6.39535, 0.383349, 15.1908, 63.9690 }, 0.656565 }, { "V5+", { 15.6887, 8.14208, 2.03081, -9.5760 }, { 0.679003, 5.40135, 9.97278, 0.940464 }, 1.71430 }, { "Cr", { 10.6406, 7.35370, 3.32400, 1.49220 }, { 6.10380, 0.392000, 20.2626, 98.7399 }, 1.18320 }, { "Cr2+", { 9.54034, 7.75090, 3.58274, 0.509107 }, { 5.66078, 0.344261, 13.3075, 32.4224 }, 0.616898 }, { "Cr3+", { 9.68090, 7.81136, 2.87603, 0.113575 }, { 5.59463, 0.334393, 12.8288, 32.8761 }, 0.518275 }, { "Mn", { 11.2819, 7.35730, 3.01930, 2.24410 }, { 5.34090, 0.343200, 17.8674, 83.7543 }, 1.08960 }, { "Mn2+", { 10.8061, 7.36200, 3.52680, 0.218400 }, { 5.27960, 0.343500, 14.3430, 41.3235 }, 1.08740 }, { "Mn3+", { 9.84521, 7.87194, 3.56531, 0.323613 }, { 4.91797, 0.294393, 10.8171, 24.1281 }, 0.393974 }, { "Mn4+", { 9.96253, 7.97057, 2.76067, 0.054447 }, { 4.84850, 0.283303, 10.4852, 27.5730 }, 0.251877 }, { "Fe", { 11.7695, 7.35730, 3.52220, 2.30450 }, { 4.76110, 0.307200, 15.3535, 76.8805 }, 1.03690 }, { "Fe2+", { 11.0424, 7.37400, 4.13460, 0.439900 }, { 4.65380, 0.305300, 12.0546, 31.2809 }, 1.00970 }, { "Fe3+", { 11.1764, 7.38630, 3.39480, 0.072400 }, { 4.61470, 0.300500, 11.6729, 38.5566 }, 0.970700 }, { "Co", { 12.2841, 7.34090, 4.00340, 2.34880 }, { 4.27910, 0.278400, 13.5359, 71.1692 }, 1.01180 }, { "Co2+", { 11.2296, 7.38830, 4.73930, 0.710800 }, { 4.12310, 0.272600, 10.2443, 25.6466 }, 0.932400 }, { "Co3+", { 10.3380, 7.88173, 4.76795, 0.725591 }, { 3.90969, 0.238668, 8.35583, 18.3491 }, 0.286667 }, { "Ni", { 12.8376, 7.29200, 4.44380, 2.38000 }, { 3.87850, 0.256500, 12.1763, 66.3421 }, 1.03410 }, { "Ni2+", { 11.4166, 7.40050, 5.34420, 0.977300 }, { 3.67660, 0.244900, 8.87300, 22.1626 }, 0.861400 }, { "Ni3+", { 10.7806, 7.75868, 5.22746, 0.847114 }, { 3.54770, 0.223140, 7.64468, 16.9673 }, 0.386044 }, { "Cu", { 13.3380, 7.16760, 5.61580, 1.67350 }, { 3.58280, 0.247000, 11.3966, 64.8126 }, 1.19100 }, { "Cu1+", { 11.9475, 7.35730, 6.24550, 1.55780 }, { 3.36690, 0.227400, 8.66250, 25.8487 }, 0.89000 }, { "Cu2+", { 11.8168, 7.11181, 5.78135, 1.14523 }, { 3.37484, 0.244078, 7.98760, 19.8970 }, 1.14431 }, { "Zn", { 14.0743, 7.03180, 5.16520, 2.41000 }, { 3.26550, 0.233300, 10.3163, 58.7097 }, 1.30410 }, { "Zn2+", { 11.9719, 7.38620, 6.46680, 1.39400 }, { 2.99460, 0.203100, 7.08260, 18.0995 }, 0.780700 }, { "Ga", { 15.2354, 6.70060, 4.35910, 2.96230 }, { 3.06690, 0.241200, 10.7805, 61.4135 }, 1.71890 }, { "Ga3+", { 12.6920, 6.69883, 6.06692, 1.00660 }, { 2.81262, 0.227890, 6.36441, 14.4122 }, 1.53545 }, { "Ge", { 16.0816, 6.37470, 3.70680, 3.68300 }, { 2.85090, 0.251600, 11.4468, 54.7625 }, 2.13130 }, { "Ge4+", { 12.9172, 6.70003, 6.06791, 0.859041 }, { 2.53718, 0.205855, 5.47913, 11.6030 }, 1.45572 }, { "As", { 16.6723, 6.07010, 3.43130, 4.27790 }, { 2.63450, 0.264700, 12.9479, 47.7972 }, 2.53100 }, { "Se", { 17.0006, 5.81960, 3.97310, 4.35430 }, { 2.40980, 0.272600, 15.2372, 43.8163 }, 2.84090 }, { "Br", { 17.1789, 5.23580, 5.63770, 3.98510 }, { 2.17230, 16.5796, 0.260900, 41.4328 }, 2.95570 }, { "Br1-", { 17.1718, 6.33380, 5.57540, 3.72720 }, { 2.20590, 19.3345, 0.287100, 58.1535 }, 3.17760 }, { "Kr", { 17.3555, 6.72860, 5.54930, 3.53750 }, { 1.93840, 16.5623, 0.226100, 39.3972 }, 2.82500 }, { "Rb", { 17.1784, 9.64350, 5.13990, 1.52920 }, { 1.78880, 17.3151, 0.274800, 164.934 }, 3.48730 }, { "Rb1+", { 17.5816, 7.65980, 5.89810, 2.78170 }, { 1.71390, 14.7957, 0.160300, 31.2087 }, 2.07820 }, { "Sr", { 17.5663, 9.81840, 5.42200, 2.66940 }, { 1.55640, 14.0988, 0.166400, 132.376 }, 2.50640 }, { "Sr2+", { 18.0874, 8.13730, 2.56540, -34.193 }, { 1.49070, 12.6963, 24.5651, -0.01380 }, 41.4025 }, { "Y", { 17.7760, 10.2946, 5.72629, 3.26588 }, { 1.40290, 12.8006, 0.125599, 104.354 }, 1.91213 }, { "Y3+", { 17.9268, 9.15310, 1.76795, -33.108 }, { 1.35417, 11.2145, 22.6599, -0.01319 }, 40.2602 }, { "Zr", { 17.8765, 10.9480, 5.41732, 3.65721 }, { 1.27618, 11.9160, 0.117622, 87.6627 }, 2.06929 }, { "Zr4+", { 18.1668, 10.0562, 1.01118, -2.6479 }, { 1.21480, 10.1483, 21.6054, -0.10276 }, 9.41454 }, { "Nb", { 17.6142, 12.0144, 4.04183, 3.53346 }, { 1.18865, 11.7660, 0.204785, 69.7957 }, 3.75591 }, { "Nb3+", { 19.8812, 18.0653, 11.0177, 1.94715 }, { 0.019175, 1.13305, 10.1621, 28.3389 }, -12.912 }, { "Nb5+", { 17.9163, 13.3417, 10.7990, 0.337905 }, { 1.12446, 0.028781, 9.28206, 25.7228 }, -6.3934 }, { "Mo", { 3.70250, 17.2356, 12.8876, 3.74290 }, { 0.277200, 1.09580, 11.0040, 61.6584 }, 4.38750 }, { "Mo3+", { 21.1664, 18.2017, 11.7423, 2.30951 }, { 0.014734, 1.03031, 9.53659, 26.6307 }, -14.421 }, { "Mo5+", { 21.0149, 18.0992, 11.4632, 0.740625 }, { 0.014345, 1.02238, 8.78809, 23.3452 }, -14.316 }, { "Mo6+", { 17.8871, 11.1750, 6.57891, 0.000000 }, { 1.03649, 8.48061, 0.058881, 0.000000 }, 0.344941 }, { "Tc", { 19.1301, 11.0948, 4.64901, 2.71263 }, { 0.864132, 8.14487, 21.5707, 86.8472 }, 5.40428 }, { "Ru", { 19.2674, 12.9182, 4.86337, 1.56756 }, { 0.808520, 8.43467, 24.7997, 94.2928 }, 5.37874 }, { "Ru3+", { 18.5638, 13.2885, 9.32602, 3.00964 }, { 0.847329, 8.37164, 0.017662, 22.8870 }, -3.1892 }, { "Ru4+", { 18.5003, 13.1787, 4.71304, 2.18535 }, { 0.844582, 8.12534, 0.36495, 20.8504 }, 1.42357 }, { "Rh", { 19.2957, 14.3501, 4.73425, 1.28918 }, { 0.751536, 8.21758, 25.8749, 98.6062 }, 5.32800 }, { "Rh3+", { 18.8785, 14.1259, 3.32515, -6.1989 }, { 0.764252, 7.84438, 21.2487, -0.01036 }, 11.8678 }, { "Rh4+", { 18.8545, 13.9806, 2.53464, -5.6526 }, { 0.760825, 7.62436, 19.3317, -0.01020 }, 11.2835 }, { "Pd", { 19.3319, 15.5017, 5.29537, 0.605844 }, { 0.698655, 7.98929, 25.2052, 76.8986 }, 5.26593 }, { "Pd2+", { 19.1701, 15.2096, 4.32234, 0.000000 }, { 0.696219, 7.55573, 22.5057, 0.000000 }, 5.29160 }, { "Pd4+", { 19.2493, 14.7900, 2.89289, -7.9492 }, { 0.683839, 7.14833, 17.9144, 0.005127 }, 13.0174 }, { "Ag", { 19.2808, 16.6885, 4.80450, 1.04630 }, { 0.644600, 7.47260, 24.6605, 99.8156 }, 5.17900 }, { "Ag1+", { 19.1812, 15.9719, 5.27475, 0.357534 }, { 0.646179, 7.19123, 21.7326, 66.1147 }, 5.21572 }, { "Ag2+", { 19.1643, 16.2456, 4.37090, 0.000000 }, { 0.645643, 7.18544, 21.4072, 0.000000 }, 5.21404 }, { "Cd", { 19.2214, 17.6444, 4.46100, 1.60290 }, { 0.594600, 6.90890, 24.7008, 87.4825 }, 5.06940 }, { "Cd2+", { 19.1514, 17.2535, 4.47128, 0.000000 }, { 0.597922, 6.80639, 20.2521, 0.000000 }, 5.11937 }, { "In", { 19.1624, 18.5596, 4.29480, 2.03960 }, { 0.547600, 6.37760, 25.8499, 92.8029 }, 4.93910 }, { "In3+", { 19.1045, 18.1108, 3.78897, 0.000000 }, { 0.551522, 6.32470, 17.3595, 0.000000 }, 4.99635 }, { "Sn", { 19.1889, 19.1005, 4.45850, 2.46630 }, { 5.83030, 0.503100, 26.8909, 83.9571 }, 4.78210 }, { "Sn2+", { 19.1094, 19.0548, 4.56480, 0.487000 }, { 0.503600, 5.83780, 23.3752, 62.2061 }, 4.78610 }, { "Sn4+", { 18.9333, 19.7131, 3.41820, 0.019300 }, { 5.76400, 0.465500, 14.0049, -0.75830 }, 3.91820 }, { "Sb", { 19.6418, 19.0455, 5.03710, 2.68270 }, { 5.30340, 0.460700, 27.9074, 75.2825 }, 4.59090 }, { "Sb3+", { 18.9755, 18.9330, 5.10789, 0.288753 }, { 0.467196, 5.22126, 19.5902, 55.5113 }, 4.69626 }, { "Sb5+", { 19.8685, 19.0302, 2.41253, 0.000000 }, { 5.44853, 0.467973, 14.1259, 0.000000 }, 4.69263 }, { "Te", { 19.9644, 19.0138, 6.14487, 2.52390 }, { 4.81742, 0.420885, 28.5284, 70.8403 }, 4.35200 }, { "I", { 20.1472, 18.9949, 7.51380, 2.27350 }, { 4.34700, 0.381400, 27.7660, 66.8776 }, 4.07120 }, { "I1-", { 20.2332, 18.9970, 7.80690, 2.88680 }, { 4.35790, 0.381500, 29.5259, 84.9304 }, 4.07140 }, { "Xe", { 20.2933, 19.0298, 8.97670, 1.99000 }, { 3.92820, 0.344000, 26.4659, 64.2658 }, 3.71180 }, { "Cs", { 20.3892, 19.1062, 10.6620, 1.49530 }, { 3.56900, 0.310700, 24.3879, 213.904 }, 3.33520 }, { "Cs1+", { 20.3524, 19.1278, 10.2821, 0.961500 }, { 3.55200, 0.308600, 23.7128, 59.4565 }, 3.27910 }, { "Ba", { 20.3361, 19.2970, 10.8880, 2.69590 }, { 3.21600, 0.275600, 20.2073, 167.202 }, 2.77310 }, { "Ba2+", { 20.1807, 19.1136, 10.9054, 0.77634 }, { 3.21367, 0.283310, 20.0558, 51.7460 }, 3.02902 }, { "La", { 20.5780, 19.5990, 11.3727, 3.28719 }, { 2.94817, 0.244475, 18.7726, 133.124 }, 2.14678 }, { "La3+", { 20.2489, 19.3763, 11.6323, 0.336048 }, { 2.92070, 0.250698, 17.8211, 54.9453 }, 2.40860 }, { "Ce", { 21.1671, 19.7695, 11.8513, 3.33049 }, { 2.81219, 0.226836, 17.6083, 127.113 }, 1.86264 }, { "Ce3+", { 20.8036, 19.5590, 11.9369, 0.612376 }, { 2.77691, 0.231540, 16.5408, 43.1692 }, 2.09013 }, { "Ce4+", { 20.3235, 19.8186, 12.1233, 0.144583 }, { 2.65941, 0.218850, 15.7992, 62.2355 }, 1.59180 }, { "Pr", { 22.0440, 19.6697, 12.3856, 2.82428 }, { 2.77393, 0.222087, 16.7669, 143.644 }, 2.05830 }, { "Pr3+", { 21.3727, 19.7491, 12.1329, 0.975180 }, { 2.64520, 0.214299, 15.3230, 36.4065 }, 1.77132 }, { "Pr4+", { 20.9413, 20.0539, 12.4668, 0.296689 }, { 2.54467, 0.202481, 14.8137, 45.4643 }, 1.24285 }, { "Nd", { 22.6845, 19.6847, 12.7740, 2.85137 }, { 2.66248, 0.210628, 15.8850, 137.903 }, 1.98486 }, { "Nd3+", { 21.9610, 19.9339, 12.1200, 1.51031 }, { 2.52722, 0.199237, 14.1783, 30.8717 }, 1.47588 }, { "Pm", { 23.3405, 19.6095, 13.1235, 2.87516 }, { 2.56270, 0.202088, 15.1009, 132.721 }, 2.02876 }, { "Pm3+", { 22.5527, 20.1108, 12.0671, 2.07492 }, { 2.41740, 0.185769, 13.1275, 27.4491 }, 1.19499 }, { "Sm", { 24.0042, 19.4258, 13.4396, 2.89604 }, { 2.47274, 0.196451, 14.3996, 128.007 }, 2.20963 }, { "Sm3+", { 23.1504, 20.2599, 11.9202, 2.71488 }, { 2.31641, 0.174081, 12.1571, 24.8242 }, 0.954586 }, { "Eu", { 24.6274, 19.0886, 13.7603, 2.92270 }, { 2.38790, 0.194200, 13.7546, 123.174 }, 2.57450 }, { "Eu2+", { 24.0063, 19.9504, 11.8034, 3.87243 }, { 2.27783, 0.173530, 11.6096, 26.5156 }, 1.36389 }, { "Eu3+", { 23.7497, 20.3745, 11.8509, 3.26503 }, { 2.22258, 0.163940, 11.3110, 22.9966 }, 0.759344 }, { "Gd", { 25.0709, 19.0798, 13.8518, 3.54545 }, { 2.25341, 0.181951, 12.9331, 101.398 }, 2.41960 }, { "Gd3+", { 24.3466, 20.4208, 11.8708, 3.71490 }, { 2.13553, 0.155525, 10.5782, 21.7029 }, 0.645089 }, { "Tb", { 25.8976, 18.2185, 14.3167, 2.95354 }, { 2.24256, 0.196143, 12.6648, 115.362 }, 3.58324 }, { "Tb3+", { 24.9559, 20.3271, 12.2471, 3.77300 }, { 2.05601, 0.149525, 10.0499, 21.2773 }, 0.691967 }, { "Dy", { 26.5070, 17.6383, 14.5596, 2.96577 }, { 2.18020, 0.202172, 12.1899, 111.874 }, 4.29728 }, { "Dy3+", { 25.5395, 20.2861, 11.9812, 4.50073 }, { 1.98040, 0.143384, 9.34972, 19.5810 }, 0.689690 }, { "Ho", { 26.9049, 17.2940, 14.5583, 3.63837 }, { 2.07051, 0.197940, 11.4407, 92.6566 }, 4.56796 }, { "Ho3+", { 26.1296, 20.0994, 11.9788, 4.93676 }, { 1.91072, 0.139358, 8.80018, 18.5908 }, 0.852795 }, { "Er", { 27.6563, 16.4285, 14.9779, 2.98233 }, { 2.07356, 0.223545, 11.3604, 105.703 }, 5.92046 }, { "Er3+", { 26.7220, 19.7748, 12.1506, 5.17379 }, { 1.84659, 0.137290, 8.36225, 17.8974 }, 1.17613 }, { "Tm", { 28.1819, 15.8851, 15.1542, 2.98706 }, { 2.02859, 0.238849, 10.9975, 102.961 }, 6.75621 }, { "Tm3+", { 27.3083, 19.3320, 12.3339, 5.38348 }, { 1.78711, 0.136974, 7.96778, 17.2922 }, 1.63929 }, { "Yb", { 28.6641, 15.4345, 15.3087, 2.98963 }, { 1.98890, 0.257119, 10.6647, 100.417 }, 7.56672 }, { "Yb2+", { 28.1209, 17.6817, 13.3335, 5.14657 }, { 1.78503, 0.159970, 8.18304, 20.3900 }, 3.70983 }, { "Yb3+", { 27.8917, 18.7614, 12.6072, 5.47647 }, { 1.73272, 0.138790, 7.64412, 16.8153 }, 2.26001 }, { "Lu", { 28.9476, 15.2208, 15.1000, 3.71601 }, { 1.90182, 9.98519, 0.261033, 84.3298 }, 7.97628 }, { "Lu3+", { 28.4628, 18.1210, 12.8429, 5.59415 }, { 1.68216, 0.142292, 7.33727, 16.3535 }, 2.97573 }, { "Hf", { 29.1440, 15.1726, 14.7586, 4.30013 }, { 1.83262, 9.59990, 0.275116, 72.0290 }, 8.58154 }, { "Hf4+", { 28.8131, 18.4601, 12.7285, 5.59927 }, { 1.59136, 0.128903, 6.76232, 14.0366 }, 2.39699 }, { "Ta", { 29.2024, 15.2293, 14.5135, 4.76492 }, { 1.77333, 9.37046, 0.295977, 63.3644 }, 9.24354 }, { "Ta5+", { 29.1587, 18.8407, 12.8268, 5.38695 }, { 1.50711, 0.116741, 6.31524, 12.4244 }, 1.78555 }, { "W", { 29.0818, 15.4300, 14.4327, 5.11982 }, { 1.72029, 9.22590, 0.321703, 57.0560 }, 9.88750 }, { "W6+", { 29.4936, 19.3763, 13.0544, 5.06412 }, { 1.42755, 0.104621, 5.93667, 11.1972 }, 1.01074 }, { "Re", { 28.7621, 15.7189, 14.5564, 5.44174 }, { 1.67191, 9.09227, 0.350500, 52.0861 }, 10.4720 }, { "Os", { 28.1894, 16.1550, 14.9305, 5.67589 }, { 1.62903, 8.97948, 0.382661, 48.1647 }, 11.0005 }, { "Os4+", { 30.4190, 15.2637, 14.7458, 5.06795 }, { 1.37113, 6.84706, 0.165191, 18.0030 }, 6.49804 }, { "Ir", { 27.3049, 16.7296, 15.6115, 5.83377 }, { 1.59279, 8.86553, 0.417916, 45.0011 }, 11.4722 }, { "Ir3+", { 30.4156, 15.8620, 13.6145, 5.82008 }, { 1.34323, 7.10909, 0.204633, 20.3254 }, 8.27903 }, { "Ir4+", { 30.7058, 15.5512, 14.2326, 5.53672 }, { 1.30923, 6.71983, 0.167252, 17.4911 }, 6.96824 }, { "Pt", { 27.0059, 17.7639, 15.7131, 5.78370 }, { 1.51293, 8.81174, 0.424593, 38.6103 }, 11.6883 }, { "Pt2+", { 29.8429, 16.7224, 13.2153, 6.35234 }, { 1.32927, 7.38979, 0.263297, 22.9426 }, 9.85329 }, { "Pt4+", { 30.9612, 15.9829, 13.7348, 5.92034 }, { 1.24813, 6.60834, 0.168640, 16.9392 }, 7.39534 }, { "Au", { 16.8819, 18.5913, 25.5582, 5.86000 }, { 0.461100, 8.62160, 1.48260, 36.3956 }, 12.0658 }, { "Au1+", { 28.0109, 17.8204, 14.3359, 6.58077 }, { 1.35321, 7.73950, 0.356752, 26.4043 }, 11.2299 }, { "Au3+", { 30.6886, 16.9029, 12.7801, 6.52354 }, { 1.21990, 6.82872, 0.212867, 18.6590 }, 9.09680 }, { "Hg", { 20.6809, 19.0417, 21.6575, 5.96760 }, { 0.545000, 8.44840, 1.57290, 38.3246 }, 12.6089 }, { "Hg1+", { 25.0853, 18.4973, 16.8883, 6.48216 }, { 1.39507, 7.65105, 0.443378, 28.2262 }, 12.0205 }, { "Hg2+", { 29.5641, 18.0600, 12.8374, 6.89912 }, { 1.21152, 7.05639, 0.284738, 20.7482 }, 10.6268 }, { "Tl", { 27.5446, 19.1584, 15.5380, 5.52593 }, { 0.655150, 8.70751, 1.96347, 45.8149 }, 13.1746 }, { "Tl1+", { 21.3985, 20.4723, 18.7478, 6.82847 }, { 1.47110, 0.517394, 7.43463, 28.8482 }, 12.5258 }, { "Tl3+", { 30.8695, 18.3841, 11.9328, 7.00574 }, { 1.10080, 6.53852, 0.219074, 17.2114 }, 9.80270 }, /* IT Vol IV 1974: a2 = 18.3841 IT Vol C 1992: a2 = 18.3481 */ { "Pb", { 31.0617, 13.0637, 18.4420, 5.96960 }, { 0.690200, 2.35760, 8.61800, 47.2579 }, 13.4118 }, { "Pb2+", { 21.7886, 19.5682, 19.1406, 7.01107 }, { 1.33660, 0.488383, 6.77270, 23.8132 }, 12.4734 }, { "Pb4+", { 32.1244, 18.8003, 12.0175, 6.96886 }, { 1.00566, 6.10926, 0.147041, 14.7140 }, 8.08428 }, { "Bi", { 33.3689, 12.9510, 16.5877, 6.46920 }, { 0.704000, 2.92380, 8.79370, 48.0093 }, 13.5782 }, { "Bi3+", { 21.8053, 19.5026, 19.1053, 7.10295 }, { 1.23560, 6.24149, 0.469999, 20.3185 }, 12.4711 }, { "Bi5+", { 33.5364, 25.0946, 19.2497, 6.91555 }, { 0.916540, 0.39042, 5.71414, 12.8285 }, -6.7994 }, { "Po", { 34.6726, 15.4733, 13.1138, 7.02588 }, { 0.700999, 3.55078, 9.55642, 47.0045 }, 13.6770 }, { "At", { 35.3163, 19.0211, 9.49887, 7.42518 }, { 0.685870, 3.97458, 11.3824, 45.4715 }, 13.7108 }, { "Rn", { 35.5631, 21.2816, 8.00370, 7.44330 }, { 0.663100, 4.06910, 14.0422, 44.2473 }, 13.6905 }, { "Fr", { 35.9299, 23.0547, 12.1439, 2.11253 }, { 0.646453, 4.17619, 23.1052, 150.645 }, 13.7247 }, { "Ra", { 35.7630, 22.9064, 12.4739, 3.21097 }, { 0.616341, 3.87135, 19.9887, 142.325 }, 13.6211 }, { "Ra2+", { 35.2150, 21.6700, 7.91342, 7.65078 }, { 0.604909, 3.57670, 12.6010, 29.8436 }, 13.5431 }, { "Ac", { 35.6597, 23.1032, 12.5977, 4.08655 }, { 0.589092, 3.65155, 18.5990, 117.020 }, 13.5266 }, { "Ac3+", { 35.1736, 22.1112, 8.19216, 7.05545 }, { 0.579689, 3.41437, 12.9187, 25.9443 }, 13.4637 }, { "Th", { 35.5645, 23.4219, 12.7473, 4.80703 }, { 0.563359, 3.46204, 17.8309, 99.1722 }, 13.4314 }, { "Th4+", { 35.1007, 22.4418, 9.78554, 5.29444 }, { 0.555054, 3.24498, 13.4661, 23.9533 }, 13.3760 }, { "Pa", { 35.8847, 23.2948, 14.1891, 4.17287 }, { 0.547751, 3.41519, 16.9235, 105.251 }, 13.4287 }, { "U", { 36.0228, 23.4128, 14.9491, 4.18800 }, { 0.529300, 3.32530, 16.0927, 100.613 }, 13.3966 }, { "U3+", { 35.5747, 22.5259, 12.2165, 5.37073 }, { 0.520480, 3.12293, 12.7148, 26.3394 }, 13.3092 }, { "U4+", { 35.3715, 22.5326, 12.0291, 4.79840 }, { 0.516598, 3.05053, 12.5723, 23.4582 }, 13.2671 }, { "U6+", { 34.8509, 22.7584, 14.0099, 1.21457 }, { 0.507079, 2.89030, 13.1767, 25.2017 }, 13.1665 }, { "Np", { 36.1874, 23.5964, 15.6402, 4.18550 }, { 0.511929, 3.25396, 15.3622, 97.4908 }, 13.3573 }, { "Np3+", { 35.7074, 22.6130, 12.9898, 5.43227 }, { 0.502322, 3.03807, 12.1449, 25.4928 }, 13.2544 }, { "Np4+", { 35.5103, 22.5787, 12.7766, 4.92159 }, { 0.498626, 2.96627, 11.9484, 22.7502 }, 13.2116 }, { "Np6+", { 35.0136, 22.7286, 14.3884, 1.75669 }, { 0.489810, 2.81099, 12.3300, 22.6581 }, 13.1130 }, { "Pu", { 36.5254, 23.8083, 16.7707, 3.47947 }, { 0.499384, 3.26371, 14.9455, 105.980 }, 13.3812 }, { "Pu3+", { 35.8400, 22.7169, 13.5807, 5.66016 }, { 0.484938, 2.96118, 11.5331, 24.3992 }, 13.1991 }, { "Pu4+", { 35.6493, 22.6460, 13.3595, 5.18831 }, { 0.481422, 2.89020, 11.3160, 21.8301 }, 13.1555 }, { "Pu6+", { 35.1736, 22.7181, 14.7635, 2.28678 }, { 0.473204, 2.73848, 11.5530, 20.9303 }, 13.0582 }, { "Am", { 36.6706, 24.0992, 17.3415, 3.49331 }, { 0.483629, 3.20647, 14.3136, 102.273 }, 13.3592 }, { "Cm", { 36.6488, 24.4096, 17.3990, 4.21665 }, { 0.465154, 3.08997, 13.4346, 88.4834 }, 13.2887 }, { "Bk", { 36.7881, 24.7736, 17.8919, 4.23284 }, { 0.451018, 3.04619, 12.8946, 86.0030 }, 13.2754 }, { "Cf", { 36.9185, 25.1995, 18.3317, 4.24391 }, { 0.437533, 3.00775, 12.4044, 83.7881 }, 13.2674 }, { "Es", { 0., 0., 0., 0. }, { 0., 0., 0., 0. }, 0. }, { "Fm", { 0., 0., 0., 0. }, { 0., 0., 0., 0. }, 0. }, { "Md", { 0., 0., 0., 0. }, { 0., 0., 0., 0. }, 0. }, { "No", { 0., 0., 0., 0. }, { 0., 0., 0., 0. }, 0. }, { "Lr", { 0., 0., 0., 0. }, { 0., 0., 0., 0. }, 0. }, { NULL, { 0., 0., 0., 0. }, { 0., 0., 0., 0. }, 0. } }; #endif /* ATOMINFO_C__ */ /* SF_WK95_CAA contains the reformatted data found in ftp://wrzx02.rz.uni-wuerzburg.de/pub/local/Crystallography/sfac.dat File picked up Jul 4, 1995. File verified Jun 11, 1996. Head of "index.txt" in same directory: New Analytical Scattering Factor Functions for Free Atoms and Ions D. Waasmaier & A. Kirfel Acta Cryst. A, 1995, in press April, 1995 Header of "sfac.dat": - Fitparameters of all atoms/ions (with the excepetion of O1-) from publication "New Analytical Scattering Factor Functions for Free Atoms and Ions", D. Waasmaier & A. Kirfel, Acta Cryst. A 1995, in press) - Fit for O1- based on the tabulated values of Table 2 (D.REZ, P.REZ & I.GRANT, Acta Cryst. (1994), A50, 481-497). - Fits for all other atoms/ions based on the tabulated values of Table 6.1.1.1 (atoms) and Table 6.1.1.3 (ions) (International Tables for Crystallography, Vol. C, 1992). Current Contents: WAASMAIER D; KIRFEL A. NEW ANALYTICAL SCATTERING-FACTOR FUNCTIONS FOR FREE ATOMS AND IONS. ACTA CRYSTALLOGRAPHICA SECTION A, 1995 MAY 1, V51 MAY:416-431. */ typedef struct { const char *Label; float a[5], b[5], c; } T_SF_WK95_CAA; #ifndef ATOMINFO_C__ extern const T_SF_WK95_CAA SF_WK95_CAA[]; #else const T_SF_WK95_CAA SF_WK95_CAA[] = { { "H", { 0.413048, 0.294953, 0.187491, 0.080701, 0.023736 }, { 15.569946, 32.398468, 5.711404, 61.889874, 1.334118 }, 0.000049 }, { "D", { 0.413048, 0.294953, 0.187491, 0.080701, 0.023736 }, { 15.569946, 32.398468, 5.711404, 61.889874, 1.334118 }, 0.000049 }, /* copy of "H" */ { "He", { 0.732354, 0.753896, 0.283819, 0.190003, 0.039139 }, { 11.553918, 4.595831, 1.546299, 26.463964, 0.377523 }, 0.000487 }, { "Li", { 0.974637, 0.158472, 0.811855, 0.262416, 0.790108 }, { 4.334946, 0.342451, 97.102966, 201.363831, 1.409234 }, 0.002542 }, { "Be", { 1.533712, 0.638283, 0.601052, 0.106139, 1.118414 }, { 42.662079, 0.595420, 99.106499, 0.151340, 1.843093 }, 0.002511 }, { "B", { 2.085185, 1.064580, 1.062788, 0.140515, 0.641784 }, { 23.494068, 1.137894, 61.238976, 0.114886, 0.399036 }, 0.003823 }, { "C", { 2.657506, 1.078079, 1.490909, -4.241070, 0.713791 }, { 14.780758, 0.776775, 42.086842, -0.000294, 0.239535 }, 4.297983 }, { "N", { 11.893780, 3.277479, 1.858092, 0.858927, 0.912985 }, { 0.000158, 10.232723, 30.344690, 0.656065, 0.217287 }, -11.804902 }, { "O", { 2.960427, 2.508818, 0.637853, 0.722838, 1.142756 }, { 14.182259, 5.936858, 0.112726, 34.958481, 0.390240 }, 0.027014 }, { "F", { 3.511943, 2.772244, 0.678385, 0.915159, 1.089261 }, { 10.687859, 4.380466, 0.093982, 27.255203, 0.313066 }, 0.032557 }, { "Ne", { 4.183749, 2.905726, 0.520513, 1.135641, 1.228065 }, { 8.175457, 3.252536, 0.063295, 21.813910, 0.224952 }, 0.025576 }, { "Na", { 4.910127, 3.081783, 1.262067, 1.098938, 0.560991 }, { 3.281434, 9.119178, 0.102763, 132.013947, 0.405878 }, 0.079712 }, { "Mg", { 4.708971, 1.194814, 1.558157, 1.170413, 3.239403 }, { 4.875207, 108.506081, 0.111516, 48.292408, 1.928171 }, 0.126842 }, { "Al", { 4.730796, 2.313951, 1.541980, 1.117564, 3.154754 }, { 3.628931, 43.051167, 0.095960, 108.932388, 1.555918 }, 0.139509 }, { "Si", { 5.275329, 3.191038, 1.511514, 1.356849, 2.519114 }, { 2.631338, 33.730728, 0.081119, 86.288643, 1.170087 }, 0.145073 }, { "P", { 1.950541, 4.146930, 1.494560, 1.522042, 5.729711 }, { 0.908139, 27.044952, 0.071280, 67.520187, 1.981173 }, 0.155233 }, { "S", { 6.372157, 5.154568, 1.473732, 1.635073, 1.209372 }, { 1.514347, 22.092527, 0.061373, 55.445175, 0.646925 }, 0.154722 }, { "Cl", { 1.446071, 6.870609, 6.151801, 1.750347, 0.634168 }, { 0.052357, 1.193165, 18.343416, 46.398396, 0.401005 }, 0.146773 }, { "Ar", { 7.188004, 6.638454, 0.454180, 1.929593, 1.523654 }, { 0.956221, 15.339877, 15.339862, 39.043823, 0.062409 }, 0.265954 }, { "K", { 8.163991, 7.146945, 1.070140, 0.877316, 1.486434 }, { 12.816323, 0.808945, 210.327011, 39.597652, 0.052821 }, 0.253614 }, { "Ca", { 8.593655, 1.477324, 1.436254, 1.182839, 7.113258 }, { 10.460644, 0.041891, 81.390381, 169.847839, 0.688098 }, 0.196255 }, { "Sc", { 1.476566, 1.487278, 1.600187, 9.177463, 7.099750 }, { 53.131023, 0.035325, 137.319489, 9.098031, 0.602102 }, 0.157765 }, { "Ti", { 9.818524, 1.522646, 1.703101, 1.768774, 7.082555 }, { 8.001879, 0.029763, 39.885422, 120.157997, 0.532405 }, 0.102473 }, { "V", { 10.473575, 1.547881, 1.986381, 1.865616, 7.056250 }, { 7.081940, 0.026040, 31.909672, 108.022842, 0.474882 }, 0.067744 }, { "Cr", { 11.007069, 1.555477, 2.985293, 1.347855, 7.034779 }, { 6.366281, 0.023987, 23.244839, 105.774498, 0.429369 }, 0.065510 }, { "Mn", { 11.709542, 1.733414, 2.673141, 2.023368, 7.003180 }, { 5.597120, 0.017800, 21.788420, 89.517914, 0.383054 }, -0.147293 }, { "Fe", { 12.311098, 1.876623, 3.066177, 2.070451, 6.975185 }, { 5.009415, 0.014461, 18.743040, 82.767876, 0.346506 }, -0.304931 }, { "Co", { 12.914510, 2.481908, 3.466894, 2.106351, 6.960892 }, { 4.507138, 0.009126, 16.438129, 76.987320, 0.314418 }, -0.936572 }, { "Ni", { 13.521865, 6.947285, 3.866028, 2.135900, 4.284731 }, { 4.077277, 0.286763, 14.622634, 71.966080, 0.004437 }, -2.762697 }, { "Cu", { 14.014192, 4.784577, 5.056806, 1.457971, 6.932996 }, { 3.738280, 0.003744, 13.034982, 72.554794, 0.265666 }, -3.254477 }, { "Zn", { 14.741002, 6.907748, 4.642337, 2.191766, 38.424042 }, { 3.388232, 0.243315, 11.903689, 63.312130, 0.000397 }, -36.915829 }, { "Ga", { 15.758946, 6.841123, 4.121016, 2.714681, 2.395246 }, { 3.121754, 0.226057, 12.482196, 66.203621, 0.007238 }, -0.847395 }, { "Ge", { 16.540613, 1.567900, 3.727829, 3.345098, 6.785079 }, { 2.866618, 0.012198, 13.432163, 58.866047, 0.210974 }, 0.018726 }, { "As", { 17.025642, 4.503441, 3.715904, 3.937200, 6.790175 }, { 2.597739, 0.003012, 14.272119, 50.437996, 0.193015 }, -2.984117 }, { "Se", { 17.354071, 4.653248, 4.259489, 4.136455, 6.749163 }, { 2.349787, 0.002550, 15.579460, 45.181202, 0.177432 }, -3.160982 }, { "Br", { 17.550570, 5.411882, 3.937180, 3.880645, 6.707793 }, { 2.119226, 16.557184, 0.002481, 42.164009, 0.162121 }, -2.492088 }, { "Kr", { 17.655279, 6.848105, 4.171004, 3.446760, 6.685200 }, { 1.908231, 16.606236, 0.001598, 39.917473, 0.146896 }, -2.810592 }, { "Rb", { 8.123134, 2.138042, 6.761702, 1.156051, 17.679546 }, { 15.142385, 33.542667, 0.129372, 224.132507, 1.713368 }, 1.139548 }, { "Sr", { 17.730219, 9.795867, 6.099763, 2.620025, 0.600053 }, { 1.563060, 14.310868, 0.120574, 135.771317, 0.120574 }, 1.140251 }, { "Y", { 17.792040, 10.253252, 5.714949, 3.170516, 0.918251 }, { 1.429691, 13.132816, 0.112173, 108.197029, 0.112173 }, 1.131787 }, { "Zr", { 17.859772, 10.911038, 5.821115, 3.512513, 0.746965 }, { 1.310692, 12.319285, 0.104353, 91.777542, 0.104353 }, 1.124859 }, { "Nb", { 17.958399, 12.063054, 5.007015, 3.287667, 1.531019 }, { 1.211590, 12.246687, 0.098615, 75.011948, 0.098615 }, 1.123452 }, { "Mo", { 6.236218, 17.987711, 12.973127, 3.451426, 0.210899 }, { 0.090780, 1.108310, 11.468720, 66.684151, 0.090780 }, 1.108770 }, { "Tc", { 17.840963, 3.428236, 1.373012, 12.947364, 6.335469 }, { 1.005729, 41.901382, 119.320541, 9.781542, 0.083391 }, 1.074784 }, { "Ru", { 6.271624, 17.906738, 14.123269, 3.746008, 0.908235 }, { 0.077040, 0.928222, 9.555345, 35.860680, 123.552246 }, 1.043992 }, { "Rh", { 6.216648, 17.919739, 3.854252, 0.840326, 15.173498 }, { 0.070789, 0.856121, 33.889484, 121.686691, 9.029517 }, 0.995452 }, { "Pd", { 6.121511, 4.784063, 16.631683, 4.318258, 13.246773 }, { 0.062549, 0.784031, 8.751391, 34.489983, 0.784031 }, 0.883099 }, { "Ag", { 6.073874, 17.155437, 4.173344, 0.852238, 17.988686 }, { 0.055333, 7.896512, 28.443739, 110.376106, 0.716809 }, 0.756603 }, { "Cd", { 6.080986, 18.019468, 4.018197, 1.303510, 17.974669 }, { 0.048990, 7.273646, 29.119284, 95.831207, 0.661231 }, 0.603504 }, { "In", { 6.196477, 18.816183, 4.050479, 1.638929, 17.962912 }, { 0.042072, 6.695665, 31.009790, 103.284348, 0.610714 }, 0.333097 }, { "Sn", { 19.325171, 6.281571, 4.498866, 1.856934, 17.917318 }, { 6.118104, 0.036915, 32.529045, 95.037186, 0.565651 }, 0.119024 }, { "Sb", { 5.394956, 6.549570, 19.650681, 1.827820, 17.867832 }, { 33.326523, 0.030974, 5.564929, 87.130966, 0.523992 }, -0.290506 }, { "Te", { 6.660302, 6.940756, 19.847015, 1.557175, 17.802427 }, { 33.031654, 0.025750, 5.065547, 84.101616, 0.487660 }, -0.806668 }, { "I", { 19.884502, 6.736593, 8.110516, 1.170953, 17.548716 }, { 4.628591, 0.027754, 31.849096, 84.406387, 0.463550 }, -0.448811 }, { "Xe", { 19.978920, 11.774945, 9.332182, 1.244749, 17.737501 }, { 4.143356, 0.010142, 28.796200, 75.280685, 0.413616 }, -6.065902 }, { "Cs", { 17.418674, 8.314444, 10.323193, 1.383834, 19.876251 }, { 0.399828, 0.016872, 25.605827, 233.339676, 3.826915 }, -2.322802 }, { "Ba", { 19.747343, 17.368477, 10.465718, 2.592602, 11.003653 }, { 3.481823, 0.371224, 21.226641, 173.834274, 0.010719 }, -5.183497 }, { "La", { 19.966019, 27.329655, 11.018425, 3.086696, 17.335455 }, { 3.197408, 0.003446, 19.955492, 141.381973, 0.341817 }, -21.745489 }, { "Ce", { 17.355122, 43.988499, 20.546650, 3.130670, 11.353665 }, { 0.328369, 0.002047, 3.088196, 134.907654, 18.832960 }, -38.386017 }, { "Pr", { 21.551311, 17.161730, 11.903859, 2.679103, 9.564197 }, { 2.995675, 0.312491, 17.716705, 152.192825, 0.010468 }, -3.871068 }, { "Nd", { 17.331244, 62.783924, 12.160097, 2.663483, 22.239950 }, { 0.300269, 0.001320, 17.026001, 148.748993, 2.910268 }, -57.189842 }, { "Pm", { 17.286388, 51.560162, 12.478557, 2.675515, 22.960947 }, { 0.286620, 0.001550, 16.223755, 143.984512, 2.796480 }, -45.973682 }, { "Sm", { 23.700363, 23.072214, 12.777782, 2.684217, 17.204367 }, { 2.689539, 0.003491, 15.495437, 139.862473, 0.274536 }, -17.452166 }, { "Eu", { 17.186195, 37.156837, 13.103387, 2.707246, 24.419271 }, { 0.261678, 0.001995, 14.787360, 134.816299, 2.581883 }, -31.586687 }, { "Gd", { 24.898117, 17.104952, 13.222581, 3.266152, 48.995213 }, { 2.435028, 0.246961, 13.996325, 110.863091, 0.001383 }, -43.505684 }, { "Tb", { 25.910013, 32.344139, 13.765117, 2.751404, 17.064405 }, { 2.373912, 0.002034, 13.481969, 125.836510, 0.236916 }, -26.851971 }, { "Dy", { 26.671785, 88.687576, 14.065445, 2.768497, 17.067781 }, { 2.282593, 0.000665, 12.920230, 121.937187, 0.225531 }, -83.279831 }, { "Ho", { 27.150190, 16.999819, 14.059334, 3.386979, 46.546471 }, { 2.169660, 0.215414, 12.213148, 100.506783, 0.001211 }, -41.165253 }, { "Er", { 28.174887, 82.493271, 14.624002, 2.802756, 17.018515 }, { 2.120995, 0.000640, 11.915256, 114.529938, 0.207519 }, -77.135223 }, { "Tm", { 28.925894, 76.173798, 14.904704, 2.814812, 16.998117 }, { 2.046203, 0.000656, 11.465375, 111.411980, 0.199376 }, -70.839813 }, { "Yb", { 29.676760, 65.624069, 15.160854, 2.830288, 16.997850 }, { 1.977630, 0.000720, 11.044622, 108.139153, 0.192110 }, -60.313812 }, { "Lu", { 30.122866, 15.099346, 56.314899, 3.540980, 16.943729 }, { 1.883090, 10.342764, 0.000780, 89.559250, 0.183849 }, -51.049416 }, { "Hf", { 30.617033, 15.145351, 54.933548, 4.096253, 16.896156 }, { 1.795613, 9.934469, 0.000739, 76.189705, 0.175914 }, -49.719837 }, { "Ta", { 31.066359, 15.341823, 49.278297, 4.577665, 16.828321 }, { 1.708732, 9.618455, 0.000760, 66.346199, 0.168002 }, -44.119026 }, { "W", { 31.507900, 15.682498, 37.960129, 4.885509, 16.792112 }, { 1.629485, 9.446448, 0.000898, 59.980675, 0.160798 }, -32.864574 }, { "Re", { 31.888456, 16.117104, 42.390297, 5.211669, 16.767591 }, { 1.549238, 9.233474, 0.000689, 54.516373, 0.152815 }, -37.412682 }, { "Os", { 32.210297, 16.678440, 48.559906, 5.455839, 16.735533 }, { 1.473531, 9.049695, 0.000519, 50.210201, 0.145771 }, -43.677956 }, { "Ir", { 32.004436, 1.975454, 17.070105, 15.939454, 5.990003 }, { 1.353767, 81.014175, 0.128093, 7.661196, 26.659403 }, 4.018893 }, { "Pt", { 31.273891, 18.445440, 17.063745, 5.555933, 1.575270 }, { 1.316992, 8.797154, 0.124741, 40.177994, 1.316997 }, 4.050394 }, { "Au", { 16.777390, 19.317156, 32.979683, 5.595453, 10.576854 }, { 0.122737, 8.621570, 1.256902, 38.008820, 0.000601 }, -6.279078 }, { "Hg", { 16.839890, 20.023823, 28.428564, 5.881564, 4.714706 }, { 0.115905, 8.256927, 1.195250, 39.247227, 1.195250 }, 4.076478 }, { "Tl", { 16.630795, 19.386616, 32.808571, 1.747191, 6.356862 }, { 0.110704, 7.181401, 1.119730, 90.660263, 26.014978 }, 4.066939 }, { "Pb", { 16.419567, 32.738590, 6.530247, 2.342742, 19.916475 }, { 0.105499, 1.055049, 25.025890, 80.906593, 6.664449 }, 4.049824 }, { "Bi", { 16.282274, 32.725136, 6.678302, 2.694750, 20.576559 }, { 0.101180, 1.002287, 25.714146, 77.057549, 6.291882 }, 4.040914 }, { "Po", { 16.289164, 32.807171, 21.095163, 2.505901, 7.254589 }, { 0.098121, 0.966265, 6.046622, 76.598068, 28.096128 }, 4.046556 }, { "At", { 16.011461, 32.615547, 8.113899, 2.884082, 21.377867 }, { 0.092639, 0.904416, 26.543257, 68.372963, 5.499512 }, 3.995684 }, { "Rn", { 16.070229, 32.641106, 21.489658, 2.299218, 9.480184 }, { 0.090437, 0.876409, 5.239687, 69.188477, 27.632641 }, 4.020977 }, { "Fr", { 16.007385, 32.663830, 21.594351, 1.598497, 11.121192 }, { 0.087031, 0.840187, 4.954467, 199.805801, 26.905106 }, 4.003472 }, { "Ra", { 32.563690, 21.396671, 11.298093, 2.834688, 15.914965 }, { 0.801980, 4.590666, 22.758972, 160.404388, 0.083544 }, 3.981773 }, { "Ac", { 15.914053, 32.535042, 21.553976, 11.433394, 3.612409 }, { 0.080511, 0.770669, 4.352206, 21.381622, 130.500748 }, 3.939212 }, { "Th", { 15.784024, 32.454899, 21.849222, 4.239077, 11.736191 }, { 0.077067, 0.735137, 4.097976, 109.464111, 20.512138 }, 3.922533 }, { "Pa", { 32.740208, 21.973675, 12.957398, 3.683832, 15.744058 }, { 0.709545, 4.050881, 19.231543, 117.255005, 0.074040 }, 3.886066 }, { "U", { 15.679275, 32.824306, 13.660459, 3.687261, 22.279434 }, { 0.071206, 0.681177, 18.236156, 112.500038, 3.930325 }, 3.854444 }, { "Np", { 32.999901, 22.638077, 14.219973, 3.672950, 15.683245 }, { 0.657086, 3.854918, 17.435474, 109.464485, 0.068033 }, 3.769391 }, { "Pu", { 33.281178, 23.148544, 15.153755, 3.031492, 15.704215 }, { 0.634999, 3.856168, 16.849735, 121.292038, 0.064857 }, 3.664200 }, { "Am", { 33.435162, 23.657259, 15.576339, 3.027023, 15.746100 }, { 0.612785, 3.792942, 16.195778, 117.757004, 0.061755 }, 3.541160 }, { "Cm", { 15.804837, 33.480801, 24.150198, 3.655563, 15.499866 }, { 0.058619, 0.590160, 3.674720, 100.736191, 15.408296 }, 3.390840 }, { "Bk", { 15.889072, 33.625286, 24.710381, 3.707139, 15.839268 }, { 0.055503, 0.569571, 3.615472, 97.694786, 14.754303 }, 3.213169 }, { "Cf", { 33.794075, 25.467693, 16.048487, 3.657525, 16.008982 }, { 0.550447, 3.581973, 14.357388, 96.064972, 0.052450 }, 3.005326 }, { "H1-", { 0.702260, 0.763666, 0.248678, 0.261323, 0.023017 }, { 23.945604, 74.897919, 6.773289, 233.583450, 1.337531 }, 0.000425 }, { "Li1+", { 0.432724, 0.549257, 0.376575, -0.336481, 0.976060 }, { 0.260367, 1.042836, 7.885294, 0.260368, 3.042539 }, 0.001764 }, { "Be2+", { 3.055430, -2.372617, 1.044914, 0.544233, 0.381737 }, { 0.001226, 0.001227, 1.542106, 0.456279, 4.047479 }, -0.653773 }, { "Cval", { 1.258489, 0.728215, 1.119856, 2.168133, 0.705239 }, { 10.683769, 0.208177, 0.836097, 24.603704, 58.954273 }, 0.019722 }, { "O1-", { 3.106934, 3.235142, 1.148886, 0.783981, 0.676953 }, { 19.868080, 6.960252, 0.170043, 65.693512, 0.630757 }, 0.046136 }, { "O2-", { 3.990247, 2.300563, 0.607200, 1.907882, 1.167080 }, { 16.639956, 5.636819, 0.108493, 47.299709, 0.379984 }, 0.025429 }, { "F1-", { 0.457649, 3.841561, 1.432771, 0.801876, 3.395041 }, { 0.917243, 5.507803, 0.164955, 51.076206, 15.821679 }, 0.069525 }, { "Na1+", { 3.148690, 4.073989, 0.767888, 0.995612, 0.968249 }, { 2.594987, 6.046925, 0.070139, 14.122657, 0.217037 }, 0.045300 }, { "Mg2+", { 3.062918, 4.135106, 0.853742, 1.036792, 0.852520 }, { 2.015803, 4.417941, 0.065307, 9.669710, 0.187818 }, 0.058851 }, { "Al3+", { 4.132015, 0.912049, 1.102425, 0.614876, 3.219136 }, { 3.528641, 7.378344, 0.133708, 0.039065, 1.644728 }, 0.019397 }, { "Sival", { 2.879033, 3.072960, 1.515981, 1.390030, 4.995051 }, { 1.239713, 38.706276, 0.081481, 93.616333, 2.770293 }, 0.146030 }, /* was "Siva" */ { "Si4+", { 3.676722, 3.828496, 1.258033, 0.419024, 0.720421 }, { 1.446851, 3.013144, 0.064397, 0.206254, 5.970222 }, 0.097266 }, { "Cl1-", { 1.061802, 7.139886, 6.524271, 2.355626, 35.829403 }, { 0.144727, 1.171795, 19.467655, 60.320301, 0.000436 }, -34.916603 }, { "K1+", { -17.609339, 1.494873, 7.150305, 10.899569, 15.808228 }, { 18.840979, 0.053453, 0.812940, 22.264105, 14.351593 }, 0.257164 }, { "Ca2+", { 8.501441, 12.880483, 9.765095, 7.156669, 0.711160 }, { 10.525848, -0.004033, 0.010692, 0.684443, 27.231771 }, -21.013187 }, { "Sc3+", { 7.104348, 1.511488, -53.669773, 38.404816, 24.532240 }, { 0.601957, 0.033386, 12.572138, 10.859736, 14.125230 }, 0.118642 }, { "Ti2+", { 7.040119, 1.496285, 9.657304, 0.006534, 1.649561 }, { 0.537072, 0.031914, 8.009958, 201.800293, 24.039482 }, 0.150362 }, { "Ti3+", { 36.587933, 7.230255, -9.086077, 2.084594, 17.294008 }, { 0.000681, 0.522262, 5.262317, 15.881716, 6.149805 }, -35.111282 }, { "Ti4+", { 45.355537, 7.092900, 7.483858, -43.498817, 1.678915 }, { 9.252186, 0.523046, 13.082852, 10.193876, 0.023064 }, -0.110628 }, { "V2+", { 7.754356, 2.064100, 2.576998, 2.011404, 7.126177 }, { 7.066315, 0.014993, 7.066308, 22.055786, 0.467568 }, -0.533379 }, { "V3+", { 9.958480, 1.596350, 1.483442, -10.846044, 17.332867 }, { 6.763041, 0.056895, 17.750029, 0.328826, 0.388013 }, 0.474921 }, { "V5+", { 15.575018, 8.448095, 1.612040, -9.721855, 1.534029 }, { 0.682708, 5.566640, 10.527077, 0.907961, 0.066667 }, 0.552676 }, { "Cr2+", { 10.598877, 1.565858, 2.728280, 0.098064, 6.959321 }, { 6.151846, 0.023519, 17.432816, 54.002388, 0.426301 }, 0.049870 }, { "Cr3+", { 7.989310, 1.765079, 2.627125, 1.829380, 6.980908 }, { 6.068867, 0.018342, 6.068887, 16.309284, 0.420864 }, -0.192123 }, { "Mn2+", { 11.287712, 26.042414, 3.058096, 0.090258, 7.088306 }, { 5.506225, 0.000774, 16.158575, 54.766354, 0.375580 }, -24.566132 }, { "Mn3+", { 6.926972, 2.081342, 11.128379, 2.375107, -0.419287 }, { 0.378315, 0.015054, 5.379957, 14.429586, 0.004939 }, -0.093713 }, { "Mn4+", { 12.409131, 7.466993, 1.809947, -12.138477, 10.780248 }, { 0.300400, 0.112814, 12.520756, 0.168653, 5.173237 }, 0.672146 }, { "Fe2+", { 11.776765, 11.165097, 3.533495, 0.165345, 7.036932 }, { 4.912232, 0.001748, 14.166556, 42.381958, 0.341324 }, -9.676919 }, { "Fe3+", { 9.721638, 63.403847, 2.141347, 2.629274, 7.033846 }, { 4.869297, 0.000293, 4.867602, 13.539076, 0.338520 }, -61.930725 }, { "Co2+", { 6.993840, 26.285812, 12.254289, 0.246114, 4.017407 }, { 0.310779, 0.000684, 4.400528, 35.741447, 12.536393 }, -24.796852 }, { "Co3+", { 6.861739, 2.678570, 12.281889, 3.501741, -0.179384 }, { 0.309794, 0.008142, 4.331703, 11.914167, 11.914167 }, -1.147345 }, { "Ni2+", { 12.519017, 37.832058, 4.387257, 0.661552, 6.949072 }, { 3.933053, 0.000442, 10.449184, 23.860998, 0.283723 }, -36.344471 }, { "Ni3+", { 13.579366, 1.902844, 12.859268, 3.811005, -6.838595 }, { 0.313140, 0.012621, 3.906407, 10.894311, 0.344379 }, -0.317618 }, { "Cu1+", { 12.960763, 16.342150, 1.110102, 5.520682, 6.915452 }, { 3.576010, 0.000975, 29.523218, 10.114283, 0.261326 }, -14.849320 }, { "Cu2+", { 11.895569, 16.344978, 5.799817, 1.048804, 6.789088 }, { 3.378519, 0.000924, 8.133653, 20.526524, 0.254741 }, -14.878383 }, { "Zn2+", { 13.340772, 10.428857, 5.544489, 0.762295, 6.869172 }, { 3.215913, 0.001413, 8.542680, 21.891756, 0.239215 }, -8.945248 }, { "Ga3+", { 13.123875, 35.288189, 6.126979, 0.611551, 6.724807 }, { 2.809960, 0.000323, 6.831534, 16.784311, 0.212002 }, -33.875122 }, { "Ge4+", { 6.876636, 6.779091, 9.969591, 3.135857, 0.152389 }, { 2.025174, 0.176650, 3.573822, 7.685848, 16.677574 }, 1.086542 }, { "Br1-", { 17.714310, 6.466926, 6.947385, 4.402674, -0.697279 }, { 2.122554, 19.050768, 0.152708, 58.690361, 58.690372 }, 1.152674 }, { "Rb1+", { 17.684320, 7.761588, 6.680874, 2.668883, 0.070974 }, { 1.710209, 14.919863, 0.128542, 31.654478, 0.128543 }, 1.133263 }, { "Sr2+", { 17.694973, 1.275762, 6.154252, 9.234786, 0.515995 }, { 1.550888, 30.133041, 0.118774, 13.821799, 0.118774 }, 1.125309 }, { "Y3+", { 46.660366, 10.369686, 4.623042, -62.170834, 17.471146 }, { -0.019971, 13.180257, 0.176398, -0.016727, 1.467348 }, 19.023842 }, { "Zr4+", { 6.802956, 17.699253, 10.650647, -0.248108, 0.250338 }, { 0.096228, 1.296127, 11.240715, -0.219259, -0.219021 }, 0.827902 }, { "Nb3+", { 17.714323, 1.675213, 7.483963, 8.322464, 11.143573 }, { 1.172419, 30.102791, 0.080255, -0.002983, 10.456687 }, -8.339573 }, { "Nb5+", { 17.580206, 7.633277, 10.793497, 0.180884, 67.837921 }, { 1.165852, 0.078558, 9.507652, 31.621656, -0.000438 }, -68.024780 }, { "Mo3+", { 7.447050, 17.778122, 11.886068, 1.997905, 1.789626 }, { 0.072000, 1.073145, 9.834720, 28.221746, -0.011674 }, -1.898764 }, { "Mo5+", { 7.929879, 17.667669, 11.515987, 0.500402, 77.444084 }, { 0.068856, 1.068064, 9.046229, 26.558945, -0.000473 }, -78.056595 }, { "Mo6+", { 34.757683, 9.653037, 6.584769, -18.628115, 2.490594 }, { 1.301770, 7.123843, 0.094097, 1.617443, 12.335434 }, 1.141916 }, { "Ru3+", { 17.894758, 13.579529, 10.729251, 2.474095, 48.227997 }, { 0.902827, 8.740579, 0.045125, 24.764954, -0.001699 }, -51.905243 }, { "Ru4+", { 17.845776, 13.455084, 10.229087, 1.653524, 14.059795 }, { 0.901070, 8.482392, 0.045972, 23.015272, -0.004889 }, -17.241762 }, { "Rh3+", { 17.758621, 14.569813, 5.298320, 2.533579, 0.879753 }, { 0.841779, 8.319533, 0.069050, 23.709131, 0.069050 }, 0.960843 }, { "Rh4+", { 17.716188, 14.446654, 5.185801, 1.703448, 0.989992 }, { 0.840572, 8.100647, 0.068995, 22.357307, 0.068995 }, 0.959941 }, { "Pd2+", { 6.122282, 15.651012, 3.513508, 9.060790, 8.771199 }, { 0.062424, 8.018296, 24.784275, 0.776457, 0.776457 }, 0.879336 }, { "Pd4+", { 6.152421, -96.069023, 31.622141, 81.578255, 17.801403 }, { 0.063951, 11.090354, 13.466152, 9.758302, 0.783014 }, 0.915874 }, { "Ag1+", { 6.091192, 4.019526, 16.948174, 4.258638, 13.889437 }, { 0.056305, 0.719340, 7.758938, 27.368349, 0.719340 }, 0.785127 }, { "Ag2+", { 6.401808, 48.699802, 4.799859, -32.332523, 16.356710 }, { 0.068167, 0.942270, 20.639496, 1.100365, 6.883131 }, 1.068247 }, { "Cd2+", { 6.093711, 43.909691, 17.041306, -39.675117, 17.958918 }, { 0.050624, 8.654143, 15.621396, 11.082067, 0.667591 }, 0.664795 }, { "In3+", { 6.206277, 18.497746, 3.078131, 10.524613, 7.401234 }, { 0.041357, 6.605563, 18.792250, 0.608082, 0.608082 }, 0.293677 }, { "Sn2+", { 6.353672, 4.770377, 14.672025, 4.235959, 18.002131 }, { 0.034720, 6.167891, 6.167879, 29.006456, 0.561774 }, -0.042519 }, { "Sn4+", { 15.445732, 6.420892, 4.562980, 1.713385, 18.033537 }, { 6.280898, 0.033144, 6.280899, 17.983601, 0.557980 }, -0.172219 }, { "Sb3+", { 10.189171, 57.461918, 19.356573, 4.862206, -45.394096 }, { 0.089485, 0.375256, 5.357987, 22.153736, 0.297768 }, 1.516108 }, { "Sb5+", { 17.920622, 6.647932, 12.724075, 1.555545, 7.600591 }, { 0.522315, 0.029487, 5.718210, 16.433775, 5.718204 }, -0.445371 }, { "I1-", { 20.010330, 17.835524, 8.104130, 2.231118, 9.158548 }, { 4.565931, 0.444266, 32.430672, 95.149040, 0.014906 }, -3.341004 }, { "Cs1+", { 19.939056, 24.967621, 10.375884, 0.454243, 17.660248 }, { 3.770511, 0.004040, 25.311275, 76.537766, 0.384730 }, -19.394306 }, { "Ba2+", { 19.750200, 17.513683, 10.884892, 0.321585, 65.149834 }, { 3.430748, 0.361590, 21.358307, 70.309402, 0.001418 }, -59.618172 }, { "La3+", { 19.688887, 17.345703, 11.356296, 0.099418, 82.358124 }, { 3.146211, 0.339586, 18.753832, 90.345459, 0.001072 }, -76.846909 }, { "Ce3+", { 26.593231, 85.866432, -6.677695, 12.111847, 17.401903 }, { 3.280381, 0.001012, 4.313575, 17.868504, 0.326962 }, -80.313423 }, { "Ce4+", { 17.457533, 25.659941, 11.691037, 19.695251, -16.994749 }, { 0.311812, -0.003793, 16.568687, 2.886395, -0.008931 }, -3.515096 }, { "Pr3+", { 20.879841, 36.035797, 12.135341, 0.283103, 17.167803 }, { 2.870897, 0.002364, 16.615236, 53.909359, 0.306993 }, -30.500784 }, { "Pr4+", { 17.496082, 21.538509, 20.403114, 12.062211, -7.492043 }, { 0.294457, -0.002742, 2.772886, 15.804613, -0.013556 }, -9.016722 }, { "Nd3+", { 17.120077, 56.038139, 21.468307, 10.000671, 2.905866 }, { 0.291295, 0.001421, 2.743681, 14.581367, 22.485098 }, -50.541992 }, { "Pm3+", { 22.221066, 17.068142, 12.805423, 0.435687, 52.238770 }, { 2.635767, 0.277039, 14.927315, 45.768017, 0.001455 }, -46.767181 }, { "Sm3+", { 15.618565, 19.538092, 13.398946, -4.358811, 24.490461 }, { 0.006001, 0.306379, 14.979594, 0.748825, 2.454492 }, -9.714854 }, { "Eu2+", { 23.899035, 31.657497, 12.955752, 1.700576, 16.992199 }, { 2.467332, 0.002230, 13.625002, 35.089481, 0.253136 }, -26.204315 }, { "Eu3+", { 17.758327, 33.498665, 24.067188, 13.436883, -9.019134 }, { 0.244474, -0.003901, 2.487526, 14.568011, -0.015628 }, -19.768026 }, { "Gd3+", { 24.344999, 16.945311, 13.866931, 0.481674, 93.506378 }, { 2.333971, 0.239215, 12.982995, 43.876347, 0.000673 }, -88.147179 }, { "Tb3+", { 24.878252, 16.856016, 13.663937, 1.279671, 39.271294 }, { 2.223301, 0.227290, 11.812528, 29.910065, 0.001527 }, -33.950317 }, { "Dy3+", { 16.864344, 90.383461, 13.675473, 1.687078, 25.540651 }, { 0.216275, 0.000593, 11.121207, 26.250975, 2.135930 }, -85.150650 }, { "Ho3+", { 16.837524, 63.221336, 13.703766, 2.061602, 26.202621 }, { 0.206873, 0.000796, 10.500283, 24.031883, 2.055060 }, -58.026505 }, { "Er3+", { 16.810127, 22.681061, 13.864114, 2.294506, 26.864477 }, { 0.198293, 0.002126, 9.973341, 22.836388, 1.979442 }, -17.513460 }, { "Tm3+", { 16.787500, 15.350905, 14.182357, 2.299111, 27.573771 }, { 0.190852, 0.003036, 9.602934, 22.526880, 1.912862 }, -10.192087 }, { "Yb2+", { 28.443794, 16.849527, 14.165081, 3.445311, 28.308853 }, { 1.863896, 0.183811, 9.225469, 23.691355, 0.001463 }, -23.214935 }, { "Yb3+", { 28.191629, 16.828087, 14.167848, 2.744962, 23.171774 }, { 1.842889, 0.182788, 9.045957, 20.799847, 0.001759 }, -18.103676 }, { "Lu3+", { 28.828693, 16.823227, 14.247617, 3.079559, 25.647667 }, { 1.776641, 0.175560, 8.575531, 19.693701, 0.001453 }, -20.626528 }, { "Hf4+", { 29.267378, 16.792543, 14.785310, 2.184128, 23.791996 }, { 1.697911, 0.168313, 8.190025, 18.277578, 0.001431 }, -18.820383 }, { "Ta5+", { 29.539469, 16.741854, 15.182070, 1.642916, 16.437447 }, { 1.612934, 0.160460, 7.654408, 17.070732, 0.001858 }, -11.542459 }, { "W6+", { 29.729357, 17.247808, 15.184488, 1.154652, 0.739335 }, { 1.501648, 0.140803, 6.880573, 14.299601, 14.299618 }, 3.945157 }, { "Os4+", { 17.113485, 15.792370, 23.342392, 4.090271, 7.671292 }, { 0.131850, 7.288542, 1.389307, 19.629425, 1.389307 }, 3.988390 }, { "Ir3+", { 31.537575, 16.363338, 15.597141, 5.051404, 1.436935 }, { 1.334144, 7.451918, 0.127514, 21.705648, 0.127515 }, 4.009459 }, { "Ir4+", { 30.391249, 16.146996, 17.019068, 4.458904, 0.975372 }, { 1.328519, 7.181766, 0.127337, 19.060146, 1.328519 }, 4.006865 }, { "Pt2+", { 31.986849, 17.249048, 15.269374, 5.760234, 1.694079 }, { 1.281143, 7.625512, 0.123571, 24.190826, 0.123571 }, 4.032512 }, { "Pt4+", { 41.932713, 16.339224, 17.653894, 6.012420, -12.036877 }, { 1.111409, 6.466086, 0.128917, 16.954155, 0.778721 }, 4.094551 }, { "Au1+", { 32.124306, 16.716476, 16.814100, 7.311565, 0.993064 }, { 1.216073, 7.165378, 0.118715, 20.442486, 53.095985 }, 4.040792 }, { "Au3+", { 31.704271, 17.545767, 16.819551, 5.522640, 0.361725 }, { 1.215561, 7.220506, 0.118812, 20.050970, 1.215562 }, 4.042679 }, { "Hg1+", { 28.866837, 19.277540, 16.776051, 6.281459, 3.710289 }, { 1.173967, 7.583842, 0.115351, 29.055994, 1.173968 }, 4.068430 }, { "Hg2+", { 32.411079, 18.690371, 16.711773, 9.974835, -3.847611 }, { 1.162980, 7.329806, 0.114518, 22.009489, 22.009493 }, 4.052869 }, { "Tl1+", { 32.295044, 16.570049, 17.991013, 1.535355, 7.554591 }, { 1.101544, 0.110020, 6.528559, 52.495068, 20.338634 }, 4.054030 }, { "Tl3+", { 32.525639, 19.139185, 17.100321, 5.891115, 12.599463 }, { 1.094966, 6.900992, 0.103667, 18.489614, -0.001401 }, -9.256075 }, { "Pb2+", { 27.392647, 16.496822, 19.984501, 6.813923, 5.233910 }, { 1.058874, 0.106305, 6.708123, 24.395554, 1.058874 }, 4.065623 }, { "Pb4+", { 32.505657, 20.014240, 14.645661, 5.029499, 1.760138 }, { 1.047035, 6.670321, 0.105279, 16.525040, 0.105279 }, 4.044678 }, { "Bi3+", { 32.461437, 19.438683, 16.302486, 7.322662, 0.431704 }, { 0.997930, 6.038867, 0.101338, 18.371586, 46.361046 }, 4.043703 }, { "Bi5+", { 16.734028, 20.580494, 9.452623, 61.155834, -34.041023 }, { 0.105076, 4.773282, 11.762162, 1.211775, 1.619408 }, 4.113663 }, { "Ra2+", { 4.986228, 32.474945, 21.947443, 11.800013, 10.807292 }, { 0.082597, 0.791468, 4.608034, 24.792431, 0.082597 }, 3.956572 }, { "Ac3+", { 15.584983, 32.022125, 21.456327, 0.757593, 12.341252 }, { 0.077438, 0.739963, 4.040735, 47.525002, 19.406845 }, 3.838984 }, { "Th4+", { 15.515445, 32.090691, 13.996399, 12.918157, 7.635514 }, { 0.074499, 0.711663, 3.871044, 18.596891, 3.871044 }, 3.831122 }, { "U3+", { 15.360309, 32.395657, 21.961290, 1.325894, 14.251453 }, { 0.067815, 0.654643, 3.643409, 39.604965, 16.330570 }, 3.706622 }, { "U4+", { 15.355091, 32.235306, 0.557745, 14.396367, 21.751173 }, { 0.067789, 0.652613, 42.354237, 15.908239, 3.553231 }, 3.705863 }, { "U6+", { 15.333844, 31.770849, 21.274414, 13.872636, 0.048519 }, { 0.067644, 0.646384, 3.317894, 14.650250, 75.339699 }, 3.700591 }, { "Np3+", { 15.378152, 32.572132, 22.206125, 1.413295, 14.828381 }, { 0.064613, 0.631420, 3.561936, 37.875511, 15.546129 }, 3.603370 }, { "Np4+", { 15.373926, 32.423019, 21.969994, 0.662078, 14.969350 }, { 0.064597, 0.629658, 3.476389, 39.438942, 15.135764 }, 3.603039 }, { "Np6+", { 15.359986, 31.992825, 21.412458, 0.066574, 14.568174 }, { 0.064528, 0.624505, 3.253441, 67.658318, 13.980832 }, 3.600942 }, { "Pu3+", { 15.356004, 32.769127, 22.680210, 1.351055, 15.416232 }, { 0.060590, 0.604663, 3.491509, 37.260635, 14.981921 }, 3.428895 }, { "Pu4+", { 15.416219, 32.610569, 22.256662, 0.719495, 15.518152 }, { 0.061456, 0.607938, 3.411848, 37.628792, 14.464360 }, 3.480408 }, { "Pu6+", { 15.436506, 32.289719, 14.726737, 15.012391, 7.024677 }, { 0.061815, 0.606541, 3.245363, 13.616438, 3.245364 }, 3.502325 }, { "Es", { 0., 0., 0., 0., 0. }, { 0., 0., 0., 0., 0. }, 0. }, { "Fm", { 0., 0., 0., 0., 0. }, { 0., 0., 0., 0., 0. }, 0. }, { "Md", { 0., 0., 0., 0., 0. }, { 0., 0., 0., 0., 0. }, 0. }, { "No", { 0., 0., 0., 0., 0. }, { 0., 0., 0., 0., 0. }, 0. }, { "Lr", { 0., 0., 0., 0., 0. }, { 0., 0., 0., 0., 0. }, 0. }, { NULL, { 0., 0., 0., 0., 0. }, { 0., 0., 0., 0., 0. }, 0. } }; #endif /* ATOMINFO_C__ */ /* Table of ionic radii Reference: U s e r ' s M a n u a l I C S D - C R Y S T I N ========================= Inorganic Crystal Structure Database in conjunction with Crystal Structure Information System and its application to CCDF - Cambridge Crystallographic Data File and MDF - Metal Data File G.Bergerhoff, B.Kilger, C.Witthauer, R.Hundt, R.Sievers Bonn 1986 Institut fuer Anorganische Chemie der Universitaet ------------------------------------------------------------- ICSD/CRYSTIN User's Manual. English Version. Translated by Ruth Schubert. Updated Dec. 1986. These radii are also the basis of the distance tests, which are routinely carried out when collecting data in the ICSD system. In this connection, negative increments are obtained for the specially small atoms C+4, D+1, H+1 and N+5. Radii "not in ICSD manual" were taken from Xtal 3.2 routine SX20 */ typedef struct { const char *Label; float Radius; } T_AtomRadius; #ifndef ATOMINFO_C__ extern const T_AtomRadius ListAtomRadius[]; #else const T_AtomRadius ListAtomRadius[] = { { "H", 0.78 }, { "H1+", -0.38 }, { "H1-", 1.40 }, { "D", 0.78 }, { "D1+", -0.24 }, { "D1-", 1.40 }, { "He", 1.00 }, { "Li", 1.56 }, { "Li1+", 0.59 }, { "Be", 1.13 }, { "Be2+", 0.17 }, { "B", 0.95 }, { "B1+", 0.58 }, { "B2+", 0.40 }, { "B3+", 0.02 }, { "B2-", 1.06 }, { "B3-", 1.22 }, { "C", 0.86 }, { "C1+", 0.79 }, { "C2+", 0.60 }, { "C3+", 0.55 }, { "C4+", -0.08 }, { "C1-", 1.10 }, { "C2-", 1.38 }, { "C4-", 1.77 }, { "N", 0.80 }, { "N1+", 0.59 }, { "N2+", 0.37 }, { "N3+", 0.16 }, { "N4+", 0.15 }, { "N5+", -0.12 }, { "N1-", 1.10 }, { "N2-", 1.29 }, { "N3-", 1.48 }, { "O", 0.66 }, { "O1-", 0.93 }, { "O2-", 1.21 }, { "F", 0.64 }, { "F7+", 0.08 }, { "F1-", 1.15 }, { "Ne", 1.00 }, { "Na", 1.91 }, { "Na1+", 0.97 }, { "Mg", 1.60 }, { "Mg2+", 0.49 }, { "Al", 1.43 }, { "Al3+", 0.39 }, { "Si", 1.34 }, { "Si2+", 1.25 }, { "Si3+", 1.17 }, { "Si4+", 0.26 }, { "Si1-", 1.41 }, { "Si4-", 2.72 }, { "P", 1.30 }, { "P1+", 1.01 }, { "P2+", 0.73 }, { "P3+", 0.44 }, { "P4+", 0.40 }, { "P5+", 0.17 }, { "P1-", 1.59 }, { "P2-", 1.20 }, { "P3-", 2.17 }, { "S", 1.04 }, { "S1+", 1.26 }, { "S2+", 0.87 }, { "S3+", 0.62 }, { "S4+", 0.37 }, { "S5+", 0.34 }, { "S6+", 0.12 }, { "S1-", 1.44 }, { "S2-", 1.84 }, { "Cl", 1.62 }, { "Cl1+", 1.30 }, { "Cl3+", 1.05 }, { "Cl5+", 0.12 }, { "Cl7+", 0.20 }, { "Cl1-", 1.81 }, { "Ar", 1.00 }, { "K", 2.34 }, { "K1+", 1.33 }, { "Ca", 1.97 }, { "Ca1+", 1.70 }, { "Ca2+", 0.99 }, { "Sc", 1.64 }, { "Sc1+", 1.36 }, { "Sc2+", 1.09 }, { "Sc3+", 0.73 }, { "Ti", 1.45 }, { "Ti2+", 0.86 }, { "Ti3+", 0.67 }, { "Ti4+", 0.53 }, { "V", 1.35 }, { "V1+", 1.02 }, { "V2+", 0.79 }, { "V3+", 0.64 }, { "V4+", 0.59 }, { "V5+", 0.36 }, { "Cr", 1.27 }, { "Cr1+", 1.07 }, { "Cr2+", 0.73 }, { "Cr3+", 0.62 }, { "Cr4+", 0.44 }, { "Cr5+", 0.35 }, { "Cr6+", 0.30 }, { "Mn", 1.32 }, { "Mn1+", 0.88 }, { "Mn2+", 0.67 }, { "Mn3+", 0.58 }, { "Mn4+", 0.54 }, { "Mn5+", 0.55 }, { "Mn6+", 0.27 }, { "Mn7+", 0.26 }, { "Mn1-", 1.06 }, { "Fe", 1.27 }, { "Fe1+", 0.84 }, { "Fe2+", 0.61 }, { "Fe3+", 0.49 }, { "Fe4+", 0.54 }, { "Fe6+", 0.30 }, { "Co", 1.26 }, { "Co1+", 0.80 }, { "Co2+", 0.65 }, { "Co3+", 0.52 }, { "Co4+", 0.54 }, { "Co1-", 1.30 }, { "Ni", 1.24 }, { "Ni1+", 0.68 }, { "Ni2+", 0.69 }, { "Ni3+", 0.60 }, { "Ni4+", 0.56 }, { "Cu", 1.28 }, { "Cu1+", 0.46 }, { "Cu2+", 0.62 }, { "Cu3+", 0.60 }, { "Zn", 1.39 }, { "Zn2+", 0.60 }, { "Ga", 1.40 }, { "Ga1+", 1.14 }, { "Ga2+", 0.88 }, { "Ga3+", 0.47 }, { "Ge", 1.40 }, { "Ge2+", 0.73 }, { "Ge3+", 0.63 }, { "Ge4+", 0.40 }, { "Ge4-", 2.72 }, { "As", 1.50 }, { "As2+", 0.52 }, { "As3+", 0.58 }, { "As4+", 0.64 }, { "As5+", 0.33 }, { "As1-", 1.59 }, { "As2-", 1.85 }, { "As3-", 2.11 }, { "Se", 1.60 }, { "Se1+", 1.39 }, { "Se2+", 1.08 }, { "Se4+", 0.50 }, { "Se6+", 0.29 }, { "Se1-", 1.77 }, { "Se2-", 1.98 }, { "Br", 1.11 }, { "Br1+", 1.06 }, { "Br3+", 0.82 }, { "Br5+", 0.59 }, { "Br7+", 0.39 }, { "Br1-", 1.96 }, { "Kr", 1.14 }, /* not in ICSD manual */ { "Kr2+", 0.74 }, { "Rb", 2.50 }, { "Rb1+", 1.47 }, { "Sr", 2.15 }, { "Sr2+", 1.12 }, { "Y", 1.80 }, { "Y1+", 1.11 }, { "Y2+", 1.30 }, { "Y3+", 0.89 }, { "Zr", 1.60 }, { "Zr1+", 1.42 }, { "Zr2+", 1.21 }, { "Zr3+", 0.89 }, { "Zr4+", 0.72 }, { "Nb", 1.48 }, { "Nb1+", 1.00 }, { "Nb2+", 0.71 }, { "Nb3+", 0.70 }, { "Nb4+", 0.69 }, { "Nb5+", 0.32 }, { "Mo", 1.40 }, { "Mo1+", 1.00 }, { "Mo2+", 0.92 }, { "Mo3+", 0.67 }, { "Mo4+", 0.65 }, { "Mo5+", 0.63 }, { "Mo6+", 0.42 }, { "Tc", 1.35 }, { "Tc2+", 1.00 }, { "Tc3+", 0.80 }, { "Tc4+", 0.64 }, { "Tc6+", 0.56 }, { "Tc7+", 0.98 }, { "Ru", 1.32 }, { "Ru2+", 0.90 }, { "Ru3+", 0.68 }, { "Ru4+", 0.62 }, { "Ru5+", 0.52 }, { "Ru6+", 0.37 }, { "Ru7+", 0.54 }, { "Rh", 1.34 }, { "Rh1+", 0.82 }, { "Rh2+", 0.75 }, { "Rh3+", 0.67 }, { "Rh4+", 0.62 }, { "Rh5+", 0.55 }, { "Rh1-", 1.54 }, { "Pd", 1.37 }, { "Pd1+", 0.59 }, { "Pd2+", 0.64 }, { "Pd3+", 0.76 }, { "Pd4+", 0.62 }, { "Ag", 1.44 }, { "Ag1+", 0.67 }, { "Ag2+", 0.89 }, { "Ag3+", 0.65 }, { "Cd", 1.57 }, { "Cd2+", 0.84 }, { "In", 1.66 }, { "In1+", 1.35 }, { "In2+", 1.08 }, { "In3+", 0.79 }, { "Sn", 1.58 }, { "Sn2+", 0.93 }, { "Sn3+", 0.82 }, { "Sn4+", 0.69 }, { "Sb", 1.60 }, { "Sb2+", 0.83 }, { "Sb3+", 0.76 }, { "Sb4+", 0.69 }, { "Sb5+", 0.61 }, { "Sb6+", 0.75 }, { "Sb2-", 2.16 }, { "Sb3-", 2.44 }, { "Te", 1.70 }, { "Te1+", 1.45 }, { "Te2+", 1.20 }, { "Te4+", 0.52 }, { "Te6+", 0.56 }, { "Te1-", 1.95 }, { "Te2-", 2.21 }, { "I", 1.95 }, { "I1+", 1.70 }, { "I3+", 1.39 }, { "I5+", 0.62 }, { "I7+", 0.50 }, { "I1-", 2.20 }, { "Xe", 1.33 }, /* not in ICSD manual */ { "Xe2+", 1.10 }, { "Xe4+", 0.83 }, { "Xe6+", 0.55 }, { "Xe8+", 0.40 }, { "Cs", 2.71 }, { "Cs1+", 1.67 }, { "Ba", 2.24 }, { "Ba2+", 1.34 }, { "La", 1.87 }, { "La1+", 1.40 }, { "La2+", 1.27 }, { "La3+", 1.06 }, { "La4+", 1.01 }, { "Ce", 1.82 }, { "Ce2+", 1.30 }, { "Ce3+", 1.03 }, { "Ce4+", 0.80 }, { "Pr", 1.83 }, { "Pr2+", 1.00 }, { "Pr3+", 1.01 }, { "Pr4+", 0.78 }, { "Nd", 1.82 }, { "Nd2+", 1.30 }, { "Nd3+", 1.00 }, { "Nd4+", 0.90 }, { "Pm", 1.63 }, /* not in ICSD manual */ { "Pm3+", 0.98 }, { "Sm", 1.80 }, { "Sm2+", 1.10 }, { "Sm3+", 0.96 }, { "Eu", 2.04 }, { "Eu2+", 1.17 }, { "Eu3+", 0.95 }, { "Eu4+", 0.65 }, { "Gd", 1.80 }, { "Gd1+", 0.91 }, { "Gd2+", 0.94 }, { "Gd3+", 0.94 }, { "Gd4+", 1.00 }, { "Tb", 1.78 }, { "Tb1+", 1.50 }, { "Tb2+", 1.22 }, { "Tb3+", 0.92 }, { "Tb4+", 0.76 }, { "Dy", 1.77 }, { "Dy2+", 1.10 }, { "Dy3+", 0.91 }, { "Ho", 1.77 }, { "Ho2+", 1.10 }, { "Ho3+", 0.89 }, { "Er", 1.76 }, { "Er1+", 1.50 }, { "Er2+", 1.20 }, { "Er3+", 0.88 }, { "Tm", 1.75 }, { "Tm2+", 1.16 }, { "Tm3+", 0.87 }, { "Yb", 1.94 }, { "Yb2+", 0.90 }, { "Yb3+", 0.86 }, { "Lu", 1.73 }, { "Lu2+", 1.20 }, { "Lu3+", 0.85 }, { "Hf", 1.59 }, { "Hf2+", 1.10 }, { "Hf3+", 0.97 }, { "Hf4+", 0.71 }, { "Ta", 1.48 }, { "Ta1+", 0.88 }, { "Ta2+", 0.83 }, { "Ta3+", 0.67 }, { "Ta4+", 0.66 }, { "Ta5+", 0.64 }, { "W", 1.41 }, { "W2+", 0.80 }, { "W3+", 0.75 }, { "W4+", 0.65 }, { "W5+", 0.66 }, { "W6+", 0.41 }, { "Re", 1.46 }, { "Re1+", 1.23 }, { "Re2+", 1.00 }, { "Re3+", 0.77 }, { "Re4+", 0.63 }, { "Re5+", 0.52 }, { "Re6+", 0.52 }, { "Re7+", 0.40 }, { "Os", 1.34 }, { "Os1+", 1.20 }, { "Os2+", 1.05 }, { "Os4+", 0.63 }, { "Os5+", 0.51 }, { "Os6+", 0.33 }, { "Os7+", 0.27 }, { "Os8+", 0.20 }, { "Ir", 1.36 }, { "Ir1+", 1.37 }, { "Ir2+", 1.00 }, { "Ir3+", 0.73 }, { "Ir4+", 0.63 }, { "Ir5+", 0.68 }, { "Pt", 1.39 }, { "Pt2+", 0.80 }, { "Pt3+", 0.73 }, { "Pt4+", 0.63 }, { "Pt5+", 0.58 }, { "Pt6+", 0.50 }, { "Au", 1.44 }, { "Au1+", 1.37 }, { "Au2+", 1.11 }, { "Au3+", 0.70 }, { "Au5+", 0.70 }, { "Hg", 1.62 }, { "Hg1+", 0.97 }, { "Hg2+", 0.69 }, { "Tl", 1.73 }, { "Tl1+", 1.47 }, { "Tl3+", 0.88 }, { "Pb", 1.75 }, { "Pb2+", 0.94 }, { "Pb4+", 0.77 }, { "Bi", 1.70 }, { "Bi1+", 1.45 }, { "Bi2+", 1.16 }, { "Bi3+", 0.96 }, { "Bi5+", 0.74 }, { "Bi2-", 1.70 }, { "Po", 1.70 }, { "Po2+", 1.40 }, { "Po4+", 1.10 }, { "Po6+", 0.67 }, { "At", 1.53 }, /* not in ICSD manual */ { "At7+", 0.62 }, { "Rn", 1.53 }, /* not in ICSD manual */ { "Fr", 1.53 }, /* not in ICSD manual */ { "Fr1+", 1.80 }, { "Ra", 1.53 }, /* not in ICSD manual */ { "Ra2+", 1.43 }, { "Ac", 1.88 }, { "Ac3+", 1.18 }, { "Th", 1.80 }, { "Th2+", 0.80 }, { "Th3+", 0.90 }, { "Th4+", 1.00 }, { "Pa", 1.61 }, { "Pa3+", 1.13 }, { "Pa4+", 0.98 }, { "Pa5+", 0.89 }, { "U", 1.55 }, { "U1+", 1.40 }, { "U2+", 1.30 }, { "U3+", 1.06 }, { "U4+", 0.97 }, { "U5+", 0.76 }, { "U6+", 0.45 }, { "Np", 1.58 }, { "Np2+", 1.10 }, { "Np3+", 1.04 }, { "Np4+", 0.95 }, { "Np5+", 0.80 }, { "Np6+", 0.80 }, { "Np7+", 0.71 }, { "Pu", 1.64 }, { "Pu2+", 0.90 }, { "Pu3+", 1.00 }, { "Pu4+", 0.80 }, { "Pu5+", 0.70 }, { "Pu6+", 0.60 }, { "Am", 1.73 }, { "Am2+", 1.20 }, { "Am3+", 1.01 }, { "Am4+", 0.92 }, { "Am5+", 0.69 }, { "Am6+", 0.50 }, { "Cm", 1.42 }, /* was 0.00 in ICSD manual */ { "Cm3+", 0.98 }, { "Cm4+", 0.95 }, { "Bk", 1.42 }, /* not in ICSD manual */ { "Bk3+", 0.96 }, { "Bk4+", 0.93 }, { "Cf", 1.42 }, /* not in ICSD manual */ { "Cf3+", 0.95 }, { "Es", 1.42 }, /* not in ICSD manual */ { "Fm", 1.42 }, /* not in ICSD manual */ { "Md", 1.42 }, /* not in ICSD manual */ { "No", 1.42 }, /* not in ICSD manual */ { "Lr", 1.42 }, /* not in ICSD manual */ { NULL, 0. } }; #endif /* ATOMINFO_C__ */ typedef struct { const char *Label; float Length; } T_ChXrayWaveLength; #ifndef ATOMINFO_C__ extern const T_ChXrayWaveLength ListChXrayWaveLengths[]; #else const T_ChXrayWaveLength ListChXrayWaveLengths[] = { { "CrA1", 2.28970 }, { "CrA2", 2.29361 }, { "Cr", 2.2909 }, { "FeA1", 1.93604 }, { "FeA2", 1.93998 }, { "Fe", 1.9373 }, { "CuA1", 1.54056 }, { "CuA2", 1.54439 }, { "Cu", 1.5418 }, { "MoA1", 0.70930 }, { "MoA2", 0.71359 }, { "Mo", 0.7107 }, { "AgA1", 0.55941 }, { "AgA2", 0.56380 }, { "Ag", 0.5608 }, { NULL, 0. } }; #endif /* ATOMINFO_C__ */ const T_PSE *FindInPSE(const char *Label, int Exact); const T_SF_IT92_CAA *FindSF_IT92_CAA(const char *Label, int Exact); double CalcSF_IT92_CAA(const T_SF_IT92_CAA *CAA, double stol2); const T_SF_WK95_CAA *FindSF_WK95_CAA(const char *Label, int Exact); double CalcSF_WK95_CAA(const T_SF_WK95_CAA *CAA, double stol2); const T_AtomRadius *FindAtomRadius(const char *Label, int Exact); const T_ChXrayWaveLength *ChXrayWaveLengthOf(const char *Label); #endif /* ATOMINFO_H__ */