1 | ''' |
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2 | *atmdata: Table of atomic data* |
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3 | --------------------------------- |
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4 | |
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5 | The entries here are: |
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6 | |
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7 | XrayFF: a dict of form factor coefficients |
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8 | |
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9 | AtmSize: atom Sizes, bond radii, angle radii, H-bond radii |
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10 | |
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11 | AtmBlens: atom masses & neutron scattering length (b,b'), sig(incoh) @ 1A |
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12 | |
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13 | MagFF: neutron magnetic form factor coeff: M for j<0> & N for j<2> |
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14 | |
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15 | Sources: |
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16 | |
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17 | Exponential scattering factor curve coeficients, Cromer and |
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18 | Waber(1971) Int. Tables Vol. IV. Delta f' and delta f" terms, |
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19 | Cromer(1971) Int. Tables Vol. IV Atomic weights from CRC 56th |
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20 | Edition. |
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21 | |
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22 | Neutron scattering lengths & abs. cross sections from |
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23 | H. Rauch & W. Waschowski, Neutron Data Booklet, 2003. X-ray |
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24 | <j0> & <j2> coeff. from Intl. Tables for Cryst, Vol. C |
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25 | |
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26 | Neutron anomalous coeff (LS) from fitting Lynn & Seeger, At. Data & Nuc. Data Tables, 44, 191-207(1990) |
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27 | |
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28 | O2- x-ray scattering factor from Tokonami (1965) Acta Cryst 19, 486 |
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29 | |
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30 | At wts from 14th ed Nuclides & Isotopes, 1989 GE Co. |
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31 | |
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32 | ''' |
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33 | XrayFF = { |
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34 | #form factor coefficients |
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35 | 'H': {'Z':1,'fa':[ .493002, .322912, .140191, .040810],'fb':[ 10.5109, 26.1257, 3.14236, 57.7997],'fc': .003038}, |
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36 | 'H-1': {'Z':1,'fa':[0.897661, 0.565616, .415815, .116973],'fb':[ 53.1368, 15.187, 186.576, 3.56709],'fc': .002389}, |
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37 | 'D': {'Z':1,'fa':[ .493002, .322912, .140191, .040810],'fb':[ 10.5109, 26.1257, 3.14236, 57.7997],'fc': .003038}, |
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38 | 'D-1': {'Z':1,'fa':[0.897661, 0.565616, .415815, .116973],'fb':[ 53.1368, 15.187, 186.576, 3.56709],'fc': .002389}, |
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39 | 'T': {'Z':1,'fa':[ .493002, .322912, .140191, .040810],'fb':[ 10.5109, 26.1257, 3.14236, 57.7997],'fc': .003038}, |
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40 | 'T-1': {'Z':1,'fa':[0.897661, 0.565616, .415815, .116973],'fb':[ 53.1368, 15.187, 186.576, 3.56709],'fc': .002389}, |
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41 | 'He': {'Z':2,'fa':[ 0.8734, 0.6309, 0.3112, 0.178],'fb':[ 9.1037, 3.3568, 22.9276, 0.9821],'fc': 0.0064}, |
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42 | 'Li': {'Z':3,'fa':[ 1.1282, 0.7508, 0.6175, 0.4653],'fb':[ 3.9546, 1.0524, 85.3905, 168.261],'fc': 0.0377}, |
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43 | 'Li+1': {'Z':3,'fa':[ 0.6968, 0.7888, 0.3414, 0.1563],'fb':[ 4.6237, 1.9557, 0.6316, 10.0953],'fc': 0.0167}, |
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44 | 'Be': {'Z':4,'fa':[ 1.5919, 1.1278, 0.5391, 0.7029],'fb':[ 43.6427, 1.8623, 103.483, 0.542],'fc': 0.0385}, |
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45 | 'Be+2': {'Z':4,'fa':[ 6.2603, 0.8849, 0.7993, 0.1647],'fb':[ 0.0027, 0.8313, 2.2758, 5.1146],'fc': -6.1092}, |
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46 | 'B': {'Z':5,'fa':[ 2.0545, 1.3326, 1.0979, 0.7068],'fb':[ 23.2185, 1.021, 60.3498, 0.1403],'fc': 0.1932}, |
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47 | 'C': {'Z':6,'fa':[ 2.31, 1.02, 1.5886, 0.865],'fb':[ 20.8439, 10.2075, 0.5687, 51.6512],'fc': 0.2156}, |
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48 | # 'CV': {'Z':6,'fa':[ 2.26069, 1.56165, 1.05075, 0.839259],'fb':[ 22.6907, 0.656665, 9.75618, 55.5949],'fc': 0.286977}, |
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49 | 'N': {'Z':7,'fa':[ 12.2126, 3.1322, 2.0125, 1.1663],'fb':[ 0.0057, 9.8933, 28.9975, 0.5826],'fc': -11.529}, |
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50 | 'O': {'Z':8,'fa':[ 3.0485, 2.2868, 1.5463, 0.867],'fb':[ 13.2771, 5.7011, 0.3239, 32.9089],'fc': 0.2508}, |
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51 | 'O-1': {'Z':8,'fa':[ 4.1916, 1.63969, 1.52673, -20.307],'fb':[ 12.8573, 4.17236, 47.0179, -0.01404],'fc': 21.9412}, |
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52 | 'O-2': {'Z':8,'fa':[ 3.76936, 2.53342, 1.91579, 1.55094],'fb':[ 15.0797, 6.30430, 40.3445, 0.31291],'fc': 0.22789}, |
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53 | 'F': {'Z':9,'fa':[ 3.5392, 2.6412, 1.517, 1.0243],'fb':[ 10.2825, 4.2944, 0.2615, 26.1476],'fc': 0.2776}, |
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54 | 'F-1': {'Z':9,'fa':[ 3.6322, 3.51057, 1.26064, 0.940706],'fb':[ 5.27756, 14.7353, 0.442258, 47.3437],'fc': 0.653396}, |
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55 | 'Ne': {'Z':10,'fa':[ 3.9553, 3.1125, 1.4546, 1.1251],'fb':[ 8.4042, 3.4262, 0.2306, 21.7184],'fc': 0.3515}, |
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56 | 'Na': {'Z':11,'fa':[ 4.7626, 3.1736, 1.2674, 1.1128],'fb':[ 3.285, 8.8422, 0.3136, 129.424],'fc': 0.676}, |
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57 | 'Na+1': {'Z':11,'fa':[ 3.2565, 3.9362, 1.3998, 1.0032],'fb':[ 2.6671, 6.1153, 0.2001, 14.039],'fc': 0.404}, |
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58 | 'Mg': {'Z':12,'fa':[ 5.4204, 2.1735, 1.2269, 2.3073],'fb':[ 2.8275, 79.2611, 0.3808, 7.1937],'fc': 0.8584}, |
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59 | 'Mg+2': {'Z':12,'fa':[ 3.4988, 3.8378, 1.3284, 0.8497],'fb':[ 2.1676, 4.7542, 0.185, 10.1411],'fc': 0.4853}, |
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60 | 'Al': {'Z':13,'fa':[ 6.4202, 1.9002, 1.5936, 1.9646],'fb':[ 3.0387, 0.7426, 31.5472, 85.0886],'fc': 1.1151}, |
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61 | 'Al+3': {'Z':13,'fa':[ 4.17448, 3.3876, 1.20296, 0.528137],'fb':[ 1.93816, 4.14553, 0.228753, 8.28524],'fc': 0.706786}, |
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62 | 'Si': {'Z':14,'fa':[ 6.2915, 3.0353, 1.9891, 1.541],'fb':[ 2.4386, 32.3337, 0.6785, 81.6937],'fc': 1.1407}, |
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63 | 'Si+4': {'Z':14,'fa':[ 4.43918, 3.20345, 1.19453, 0.41653],'fb':[ 1.64167, 3.43757, 0.2149, 6.65365],'fc': 0.746297}, |
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64 | # 'SiV': {'Z':14,'fa':[ 5.66269, 3.07164, 2.62446, 1.3932],'fb':[ 2.6652, 38.6634, 0.916946, 93.5458],'fc': 1.24707}, |
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65 | 'P': {'Z':15,'fa':[ 6.4345, 4.1791, 1.78, 1.4908],'fb':[ 1.9067, 27.157, 0.526, 68.1645],'fc': 1.1149}, |
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66 | 'S': {'Z':16,'fa':[ 6.9053, 5.2034, 1.4379, 1.5863],'fb':[ 1.4679, 22.2151, 0.2536, 56.172],'fc': 0.8669}, |
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67 | 'Cl': {'Z':17,'fa':[ 11.4604, 7.1964, 6.2556, 1.6455],'fb':[ 0.0104, 1.1662, 18.5194, 47.7784],'fc': -9.5574}, |
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68 | 'Cl-1': {'Z':17,'fa':[ 18.2915, 7.2084, 6.5337, 2.3386],'fb':[ 0.0066, 1.1717, 19.5424, 60.4486],'fc': -16.378}, |
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69 | 'Ar': {'Z':18,'fa':[ 7.4845, 6.7723, 0.6539, 1.6442],'fb':[ 0.9072, 14.8407, 43.8983, 33.3929],'fc': 1.4445}, |
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70 | 'K': {'Z':19,'fa':[ 8.2186, 7.4398, 1.0519, 0.8659],'fb':[ 12.7949, 0.7748, 213.187, 41.6841],'fc': 1.4228}, |
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71 | 'K+1': {'Z':19,'fa':[ 7.9578, 7.4917, 6.359, 1.1915],'fb':[ 12.6331, 0.7674, -0.002, 31.9128],'fc': -4.9978}, |
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72 | 'Ca': {'Z':20,'fa':[ 8.6266, 7.3873, 1.5899, 1.0211],'fb':[ 10.4421, 0.6599, 85.7484, 178.437],'fc': 1.3751}, |
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73 | 'Ca+2': {'Z':20,'fa':[ 15.6348, 7.9518, 8.4372, 0.8537],'fb':[ -0.0074, 0.6089, 10.3116, 25.9905],'fc': -14.875}, |
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74 | 'Sc': {'Z':21,'fa':[ 9.189, 7.3679, 1.6409, 1.468],'fb':[ 9.0213, 0.5729, 136.108, 51.3531],'fc': 1.3329}, |
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75 | 'Sc+3': {'Z':21,'fa':[ 13.4008, 8.0273, 1.65943, 1.57936],'fb':[ 0.29854, 7.9629, -0.28604, 16.0662],'fc': -6.6667}, |
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76 | 'Ti': {'Z':22,'fa':[ 9.7595, 7.3558, 1.6991, 1.9021],'fb':[ 7.8508, 0.5, 35.6338, 116.105],'fc': 1.2807}, |
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77 | 'Ti+2': {'Z':22,'fa':[ 9.11423, 7.62174, 2.2793, 0.087899],'fb':[ 7.5243, 0.457585, 19.5361, 61.6558],'fc': 0.897155}, |
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78 | 'Ti+3': {'Z':22,'fa':[ 17.7344, 8.73816, 5.25691, 1.92134],'fb':[ 0.22061, 7.04716, -0.15762, 15.9768],'fc': -14.652}, |
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79 | 'Ti+4': {'Z':22,'fa':[ 19.5114, 8.23473, 2.01341, 1.5208],'fb':[ 0.178847, 6.67018, -0.29263, 12.9464],'fc': -13.28}, |
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80 | 'V': {'Z':23,'fa':[ 10.2971, 7.3511, 2.0703, 2.0571],'fb':[ 6.8657, 0.4385, 26.8938, 102.478],'fc': 1.2199}, |
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81 | 'V+2': {'Z':23,'fa':[ 10.106, 7.3541, 2.2884, 0.0223],'fb':[ 6.8818, 0.4409, 20.3004, 115.122],'fc': 1.2298}, |
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82 | 'V+3': {'Z':23,'fa':[ 9.43141, 7.7419, 2.15343, 0.016865],'fb':[ 6.39535, 0.383349, 15.1908, 63.969 ],'fc': 0.656565}, |
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83 | 'V+5': {'Z':23,'fa':[ 15.6887, 8.14208, 2.03081, -9.576],'fb':[ 0.679003, 5.40135, 9.97278, 0.940464],'fc': 1.7143}, |
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84 | 'Cr': {'Z':24,'fa':[ 10.6406, 7.3537, 3.324, 1.4922],'fb':[ 6.1038, 0.392, 20.2626, 98.7399],'fc': 1.1832}, |
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85 | 'Cr+2': {'Z':24,'fa':[ 9.54034, 7.7509, 3.58274, 0.509107],'fb':[ 5.66078, 0.344261, 13.3075, 32.4224],'fc': 0.616898}, |
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86 | 'Cr+3': {'Z':24,'fa':[ 9.6809, 7.81136, 2.87603, 0.113575],'fb':[ 5.59463, 0.334393, 12.8288, 32.8761],'fc': 0.518275}, |
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87 | 'Mn': {'Z':25,'fa':[ 11.2819, 7.3573, 3.0193, 2.2441],'fb':[ 5.3409, 0.3432, 17.8674, 83.7543],'fc': 1.0896}, |
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88 | 'Mn+2': {'Z':25,'fa':[ 10.8061, 7.362, 3.5268, 0.2184],'fb':[ 5.2796, 0.3435, 14.343, 41.3235],'fc': 1.0874}, |
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89 | 'Mn+3': {'Z':25,'fa':[ 9.84521, 7.87194, 3.56531, 0.323613],'fb':[ 4.91797, 0.294393, 10.8171, 24.1281],'fc': 0.393974}, |
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90 | 'Mn+4': {'Z':25,'fa':[ 9.96253, 7.97057, 2.76067, 0.054447],'fb':[ 4.8485, 0.283303, 10.4852, 27.573],'fc': 0.251877}, |
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91 | 'Fe': {'Z':26,'fa':[ 11.7695, 7.3573, 3.5222, 2.3045],'fb':[ 4.7611, 0.3072, 15.3535, 76.8805],'fc': 1.0369}, |
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92 | 'Fe+2': {'Z':26,'fa':[ 11.0424, 7.374, 4.1346, 0.4399],'fb':[ 4.6538, 0.3053, 12.0546, 31.2809],'fc': 1.0097}, |
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93 | 'Fe+3': {'Z':26,'fa':[ 11.1764, 7.3863, 3.3948, 0.0724],'fb':[ 4.6147, 0.3005, 11.6729, 38.5566],'fc': 0.9707}, |
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94 | 'Co': {'Z':27,'fa':[ 12.2841, 7.3409, 4.0034, 2.3488],'fb':[ 4.2791, 0.2784, 13.5359, 71.1692],'fc': 1.0118}, |
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95 | 'Co+2': {'Z':27,'fa':[ 11.2296, 7.3883, 4.7393, 0.7108],'fb':[ 4.1231, 0.2726, 10.2443, 25.6466],'fc': 0.9324}, |
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96 | 'Co+3': {'Z':27,'fa':[ 10.338, 7.88173, 4.76795, 0.725591],'fb':[ 3.90969, 0.238668, 8.35583, 18.3491],'fc': 0.286667}, |
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97 | 'Ni': {'Z':28,'fa':[ 12.8376, 7.292, 4.4438, 2.38],'fb':[ 3.8785, 0.2565, 12.1763, 66.3421],'fc': 1.0341}, |
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98 | 'Ni+2': {'Z':28,'fa':[ 11.4166, 7.4005, 5.3442, 0.9773],'fb':[ 3.6766, 0.2449, 8.873, 22.1626],'fc': 0.8614}, |
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99 | 'Ni+3': {'Z':28,'fa':[ 10.7806, 7.75868, 5.22746, 0.847114],'fb':[ 3.5477, 0.22314, 7.64468, 16.9673],'fc': 0.386044}, |
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100 | 'Cu': {'Z':29,'fa':[ 13.338, 7.1676, 5.6158, 1.6735],'fb':[ 3.5828, 0.247, 11.3966, 64.8126],'fc': 1.191}, |
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101 | 'Cu+1': {'Z':29,'fa':[ 11.9475, 7.3573, 6.2455, 1.5578],'fb':[ 3.3669, 0.2274, 8.6625, 25.8487],'fc': 0.89}, |
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102 | 'Cu+2': {'Z':29,'fa':[ 11.8168, 7.11181, 5.78135, 1.14523],'fb':[ 3.37484, 0.244078, 7.9876, 19.897],'fc': 1.14431}, |
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103 | 'Zn': {'Z':30,'fa':[ 14.0743, 7.0318, 5.1652, 2.41],'fb':[ 3.2655, 0.2333, 10.3163, 58.7097],'fc': 1.3041}, |
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104 | 'Zn+2': {'Z':30,'fa':[ 11.9719, 7.3862, 6.4668, 1.394],'fb':[ 2.9946, 0.2031, 7.0826, 18.0995],'fc': 0.7807}, |
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105 | 'Ga': {'Z':31,'fa':[ 15.2354, 6.7006, 4.3591, 2.9623],'fb':[ 3.0669, 0.2412, 10.7805, 61.4135],'fc': 1.7189}, |
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106 | 'Ga+3': {'Z':31,'fa':[ 12.692, 6.69883, 6.06692, 1.0066],'fb':[ 2.81262, 0.22789, 6.36441, 14.4122],'fc': 1.53545}, |
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107 | 'Ge': {'Z':32,'fa':[ 16.0816, 6.3747, 3.7068, 3.683],'fb':[ 2.8509, 0.2516, 11.4468, 54.7625],'fc': 2.1313}, |
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108 | 'Ge+4': {'Z':32,'fa':[ 12.9172, 6.70003, 6.06791, 0.859041],'fb':[ 2.53718, 0.205855, 5.47913, 11.603],'fc': 1.45572}, |
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109 | 'As': {'Z':33,'fa':[ 16.6723, 6.0701, 3.4313, 4.2779],'fb':[ 2.6345, 0.2647, 12.9479, 47.7972],'fc': 2.531}, |
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110 | 'Se': {'Z':34,'fa':[ 17.0006, 5.8196, 3.9731, 4.3543],'fb':[ 2.4098, 0.2726, 15.2372, 43.8163],'fc': 2.8409}, |
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111 | 'Br': {'Z':35,'fa':[ 17.1789, 5.2358, 5.6377, 3.9851],'fb':[ 2.1723, 16.5796, 0.2609, 41.4328],'fc': 2.9557}, |
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112 | 'Br-1': {'Z':35,'fa':[ 17.1718, 6.3338, 5.5754, 3.7272],'fb':[ 2.2059, 19.3345, 0.2871, 58.1535],'fc': 3.1776}, |
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113 | 'Kr': {'Z':36,'fa':[ 17.3555, 6.7286, 5.5493, 3.5375],'fb':[ 1.9384, 16.5623, 0.2261, 39.3972],'fc': 2.825}, |
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114 | 'Rb': {'Z':37,'fa':[ 17.1784, 9.6435, 5.1399, 1.5292],'fb':[ 1.7888, 17.3151, 0.2748, 164.934],'fc': 3.4873}, |
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115 | 'Rb+1': {'Z':37,'fa':[ 17.5816, 7.6598, 5.8981, 2.7817],'fb':[ 1.7139, 14.7957, 0.1603, 31.2087],'fc': 2.0782}, |
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116 | 'Sr': {'Z':38,'fa':[ 17.5663, 9.8184, 5.422, 2.6694],'fb':[ 1.5564, 14.0988, 0.1664, 132.376],'fc': 2.5064}, |
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117 | 'Sr+2': {'Z':38,'fa':[ 18.0874, 8.1373, 2.5654, -34.193],'fb':[ 1.4907, 12.6963, 24.5651, -0.0138],'fc': 41.4025}, |
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118 | 'Y': {'Z':39,'fa':[ 17.776, 10.2946, 5.72629, 3.26588],'fb':[ 1.4029, 12.8006, 0.125599, 104.354],'fc': 1.91213}, |
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119 | 'Y+3': {'Z':39,'fa':[ 17.9268, 9.1531, 1.76795, -33.108],'fb':[ 1.35417, 11.2145, 22.6599, -0.01319],'fc': 40.2602}, |
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120 | 'Zr': {'Z':40,'fa':[ 17.8765, 10.948, 5.41732, 3.65721],'fb':[ 1.27618, 11.916, 0.117622, 87.6627],'fc': 2.06929}, |
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121 | 'Zr+4': {'Z':40,'fa':[ 18.1668, 10.0562, 1.01118, -2.6479],'fb':[ 1.2148, 10.1483, 21.6054, -0.10276],'fc': 9.41454}, |
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122 | 'Nb': {'Z':41,'fa':[ 17.6142, 12.0144, 4.04183, 3.53346],'fb':[ 1.18865, 11.766, 0.204785, 69.7957],'fc': 3.75591}, |
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123 | 'Nb+3': {'Z':41,'fa':[ 19.8812, 18.0653, 11.0177, 1.94715],'fb':[ 0.019175, 1.13305, 10.1621, 28.3389],'fc': -12.912}, |
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124 | 'Nb+5': {'Z':41,'fa':[ 17.9163, 13.3417, 10.799, 0.337905],'fb':[ 1.12446, 0.028781, 9.28206, 25.7228],'fc': -6.3934}, |
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125 | 'Mo': {'Z':42,'fa':[ 3.7025, 17.2356, 12.8876, 3.7429],'fb':[ 0.2772, 1.0958, 11.004, 61.6584],'fc': 4.3875}, |
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126 | 'Mo+3': {'Z':42,'fa':[ 21.1664, 18.2017, 11.7423, 2.30951],'fb':[ 0.014734, 1.03031, 9.53659, 26.6307],'fc': -14.421}, |
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127 | 'Mo+5': {'Z':42,'fa':[ 21.0149, 18.0992, 11.4632, 0.740625],'fb':[ 0.014345, 1.02238, 8.78809, 23.3452],'fc': -14.316}, |
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128 | 'Mo+6': {'Z':42,'fa':[ 17.8871, 11.175, 6.57891, 0.0],'fb':[ 1.03649, 8.48061, 0.058881, 0.0],'fc': 0.344941}, |
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129 | 'Tc': {'Z':43,'fa':[ 19.1301, 11.0948, 4.64901, 2.71263],'fb':[ 0.864132, 8.14487, 21.5707, 86.8472],'fc': 5.40428}, |
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130 | 'Ru': {'Z':44,'fa':[ 19.2674, 12.9182, 4.86337, 1.56756],'fb':[ 0.80852, 8.43467, 24.7997, 94.2928],'fc': 5.37874}, |
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131 | 'Ru+3': {'Z':44,'fa':[ 18.5638, 13.2885, 9.32602, 3.00964],'fb':[ 0.847329, 8.37164, 0.017662, 22.887],'fc': -3.1892}, |
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132 | 'Ru+4': {'Z':44,'fa':[ 18.5003, 13.1787, 4.71304, 2.18535],'fb':[ 0.844582, 8.12534, 0.36495, 20.8504],'fc': 1.42357}, |
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133 | 'Rh': {'Z':45,'fa':[ 19.2957, 14.3501, 4.73425, 1.28918],'fb':[ 0.751536, 8.21758, 25.8749, 98.6062],'fc': 5.328}, |
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134 | 'Rh+3': {'Z':45,'fa':[ 18.8785, 14.1259, 3.32515, -6.1989],'fb':[ 0.764252, 7.84438, 21.2487, -0.01036],'fc': 11.8678}, |
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135 | 'Rh+4': {'Z':45,'fa':[ 18.8545, 13.9806, 2.53464, -5.6526],'fb':[ 0.760825, 7.62436, 19.3317, -0.0102],'fc': 11.2835}, |
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136 | 'Pd': {'Z':46,'fa':[ 19.3319, 15.5017, 5.29537, 0.605844],'fb':[ 0.698655, 7.98929, 25.2052, 76.8986],'fc': 5.26593}, |
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137 | 'Pd+2': {'Z':46,'fa':[ 19.1701, 15.2096, 4.32234, 0.0],'fb':[ 0.696219, 7.55573, 22.5057, 0.0],'fc': 5.2916}, |
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138 | 'Pd+4': {'Z':46,'fa':[ 19.2493, 14.79, 2.89289, -7.9492],'fb':[ 0.683839, 7.14833, 17.9144, 0.005127],'fc': 13.0174}, |
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139 | 'Ag': {'Z':47,'fa':[ 19.2808, 16.6885, 4.8045, 1.0463],'fb':[ 0.6446, 7.4726, 24.6605, 99.8156],'fc': 5.179}, |
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140 | 'Ag+1': {'Z':47,'fa':[ 19.1812, 15.9719, 5.27475, 0.357534],'fb':[ 0.646179, 7.19123, 21.7326, 66.1147],'fc': 5.21572}, |
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141 | 'Ag+2': {'Z':47,'fa':[ 19.1643, 16.2456, 4.3709, 0.0],'fb':[ 0.645643, 7.18544, 21.4072, 0.0],'fc': 5.21404}, |
---|
142 | 'Cd': {'Z':48,'fa':[ 19.2214, 17.6444, 4.461, 1.6029],'fb':[ 0.5946, 6.9089, 24.7008, 87.4825],'fc': 5.0694}, |
---|
143 | 'Cd+2': {'Z':48,'fa':[ 19.1514, 17.2535, 4.47128, 0.0],'fb':[ 0.597922, 6.80639, 20.2521, 0.0],'fc': 5.11937}, |
---|
144 | 'In': {'Z':49,'fa':[ 19.1624, 18.5596, 4.2948, 2.0396],'fb':[ 0.5476, 6.3776, 25.8499, 92.8029],'fc': 4.9391}, |
---|
145 | 'In+3': {'Z':49,'fa':[ 19.1045, 18.1108, 3.78897, 0.0],'fb':[ 0.551522, 6.3247, 17.3595, 0.0],'fc': 4.99635}, |
---|
146 | 'Sn': {'Z':50,'fa':[ 19.1889, 19.1005, 4.4585, 2.4663],'fb':[ 5.8303, 0.5031, 26.8909, 83.9571],'fc': 4.7821}, |
---|
147 | 'Sn+2': {'Z':50,'fa':[ 19.1094, 19.0548, 4.5648, 0.487],'fb':[ 0.5036, 5.8378, 23.3752, 62.2061],'fc': 4.7861}, |
---|
148 | 'Sn+4': {'Z':50,'fa':[ 18.9333, 19.7131, 3.4182, 0.0193],'fb':[ 5.764, 0.4655, 14.0049, -0.7583],'fc': 3.9182}, |
---|
149 | 'Sb': {'Z':51,'fa':[ 19.6418, 19.0455, 5.0371, 2.6827],'fb':[ 5.3034, 0.4607, 27.9074, 75.2825],'fc': 4.5909}, |
---|
150 | 'Sb+3': {'Z':51,'fa':[ 18.9755, 18.933, 5.10789, 0.288753],'fb':[ 0.467196, 5.22126, 19.5902, 55.5113],'fc': 4.69626}, |
---|
151 | 'Sb+5': {'Z':51,'fa':[ 19.8685, 19.0302, 2.41253, 0.0],'fb':[ 5.44853, 0.467973, 14.1259, 0.0],'fc': 4.69263}, |
---|
152 | 'Te': {'Z':52,'fa':[ 19.9644, 19.0138, 6.14487, 2.5239],'fb':[ 4.81742, 0.420885, 28.5284, 70.8403],'fc': 4.352}, |
---|
153 | 'I': {'Z':53,'fa':[ 20.1472, 18.9949, 7.5138, 2.2735],'fb':[ 4.347, 0.3814, 27.766, 66.8776],'fc': 4.0712}, |
---|
154 | 'I-1': {'Z':53,'fa':[ 20.2332, 18.997, 7.8069, 2.8868],'fb':[ 4.3579, 0.3815, 29.5259, 84.9304],'fc': 4.0714}, |
---|
155 | 'Xe': {'Z':54,'fa':[ 20.2933, 19.0298, 8.9767, 1.99],'fb':[ 3.9282, 0.344, 26.4659, 64.2658],'fc': 3.7118}, |
---|
156 | 'Cs': {'Z':55,'fa':[ 20.3892, 19.1062, 10.662, 1.4953],'fb':[ 3.569, 0.3107, 24.3879, 213.904],'fc': 3.3352}, |
---|
157 | 'Cs+1': {'Z':55,'fa':[ 20.3524, 19.1278, 10.2821, 0.9615],'fb':[ 3.552, 0.3086, 23.7128, 59.4565],'fc': 3.2791}, |
---|
158 | 'Ba': {'Z':56,'fa':[ 20.3361, 19.297, 10.888, 2.6959],'fb':[ 3.216, 0.2756, 20.2073, 167.202],'fc': 2.7731}, |
---|
159 | 'Ba+2': {'Z':56,'fa':[ 20.1807, 19.1136, 10.9054, 0.77634],'fb':[ 3.21367, 0.28331, 20.0558, 51.746],'fc': 3.02902}, |
---|
160 | 'La': {'Z':57,'fa':[ 20.578, 19.599, 11.3727, 3.28719],'fb':[ 2.94817, 0.244475, 18.7726, 133.124],'fc': 2.14678}, |
---|
161 | 'La+3': {'Z':57,'fa':[ 20.2489, 19.3763, 11.6323, 0.336048],'fb':[ 2.9207, 0.250698, 17.8211, 54.9453],'fc': 2.4086}, |
---|
162 | 'Ce': {'Z':58,'fa':[ 21.1671, 19.7695, 11.8513, 3.33049],'fb':[ 2.81219, 0.226836, 17.6083, 127.113],'fc': 1.86264}, |
---|
163 | 'Ce+3': {'Z':58,'fa':[ 20.8036, 19.559, 11.9369, 0.612376],'fb':[ 2.77691, 0.23154, 16.5408, 43.1692],'fc': 2.09013}, |
---|
164 | 'Ce+4': {'Z':58,'fa':[ 20.3235, 19.8186, 12.1233, 0.144583],'fb':[ 2.65941, 0.21885, 15.7992, 62.2355],'fc': 1.5918}, |
---|
165 | 'Pr': {'Z':59,'fa': [22.044, 19.6697, 12.3856, 2.82428],'fb':[ 2.77393, 0.222087, 16.7669, 143.644],'fc': 2.0583}, |
---|
166 | 'Pr+3': {'Z':59,'fa':[ 21.3727, 19.7491, 12.1329, 0.97518],'fb':[ 2.6452, 0.214299, 15.323, 36.4065],'fc': 1.77132}, |
---|
167 | 'Pr+4': {'Z':59,'fa':[ 20.9413, 20.0539, 12.4668, 0.296689],'fb':[ 2.54467, 0.202481, 14.8137, 45.4643],'fc': 1.24285}, |
---|
168 | 'Nd': {'Z':60,'fa':[ 22.6845, 19.6847, 12.774, 2.85137],'fb':[ 2.66248, 0.210628, 15.885, 137.903],'fc': 1.98486}, |
---|
169 | 'Nd+3': {'Z':60,'fa':[ 21.961, 19.9339, 12.12, 1.51031],'fb':[ 2.52722, 0.199237, 14.1783, 30.8717],'fc': 1.47588}, |
---|
170 | 'Pm': {'Z':61,'fa':[ 23.3405, 19.6095, 13.1235, 2.87516],'fb':[ 2.5627, 0.202088, 15.1009, 132.721],'fc': 2.02876}, |
---|
171 | 'Pm+3': {'Z':61,'fa':[ 22.5527, 20.1108, 12.0671, 2.07492],'fb':[ 2.4174, 0.185769, 13.1275, 27.4491],'fc': 1.19499}, |
---|
172 | 'Sm': {'Z':62,'fa':[ 24.0042, 19.4258, 13.4396, 2.89604],'fb':[ 2.47274, 0.196451, 14.3996, 128.007],'fc': 2.20963}, |
---|
173 | 'Sm+3': {'Z':62,'fa':[ 23.1504, 20.2599, 11.9202, 2.71488],'fb':[ 2.31641, 0.174081, 12.1571, 24.8242],'fc': 0.954586}, |
---|
174 | 'Eu': {'Z':63,'fa':[ 24.6274, 19.0886, 13.7603, 2.9227],'fb':[ 2.3879, 0.1942, 13.7546, 123.174],'fc': 2.5745}, |
---|
175 | 'Eu+2': {'Z':63,'fa':[ 24.0063, 19.9504, 11.8034, 3.87243],'fb':[ 2.27783, 0.17353, 11.6096, 26.5156],'fc': 1.36389}, |
---|
176 | 'Eu+3': {'Z':63,'fa':[ 23.7497, 20.3745, 11.8509, 3.26503],'fb':[ 2.22258, 0.16394, 11.311, 22.9966],'fc': 0.759344}, |
---|
177 | 'Gd': {'Z':64,'fa':[ 25.0709, 19.0798, 13.8518, 3.54545],'fb':[ 2.25341, 0.181951, 12.9331, 101.398],'fc': 2.4196}, |
---|
178 | 'Gd+3': {'Z':64,'fa':[ 24.3466, 20.4208, 11.8708, 3.7149],'fb':[ 2.13553, 0.155525, 10.5782, 21.7029],'fc': 0.645089}, |
---|
179 | 'Tb': {'Z':65,'fa':[ 25.8976, 18.2185, 14.3167, 2.95354],'fb':[ 2.24256, 0.196143, 12.6648, 115.362],'fc': 3.58324}, |
---|
180 | 'Tb+3': {'Z':65,'fa':[ 24.9559, 20.3271, 12.2471, 3.773],'fb':[ 2.05601, 0.149525, 10.0499, 21.2773],'fc': 0.691967}, |
---|
181 | 'Dy': {'Z':66,'fa':[ 26.507, 17.6383, 14.5596, 2.96577],'fb':[ 2.1802, 0.202172, 12.1899, 111.874],'fc': 4.29728}, |
---|
182 | 'Dy+3': {'Z':66,'fa':[ 25.5395, 20.2861, 11.9812, 4.50073],'fb':[ 1.9804, 0.143384, 9.34972, 19.581],'fc': 0.68969}, |
---|
183 | 'Ho': {'Z':67,'fa':[ 26.9049, 17.294, 14.5583, 3.63837],'fb':[ 2.07051, 0.19794, 11.4407, 92.6566],'fc': 4.56796}, |
---|
184 | 'Ho+3': {'Z':67,'fa':[ 26.1296, 20.0994, 11.9788, 4.93676],'fb':[ 1.91072, 0.139358, 8.80018, 18.5908],'fc': 0.852795}, |
---|
185 | 'Er': {'Z':68,'fa':[ 27.6563, 16.4285, 14.9779, 2.98233],'fb':[ 2.07356, 0.223545, 11.3604, 105.703],'fc': 5.92046}, |
---|
186 | 'Er+3': {'Z':68,'fa':[ 26.722, 19.7748, 12.1506, 5.17379],'fb':[ 1.84659, 0.13729, 8.36225, 17.8974],'fc': 1.17613}, |
---|
187 | 'Tm': {'Z':69,'fa':[ 28.1819, 15.8851, 15.1542, 2.98706],'fb':[ 2.02859, 0.238849, 10.9975, 102.961],'fc': 6.75621}, |
---|
188 | 'Tm+3': {'Z':69,'fa':[ 27.3083, 19.332, 12.3339, 5.38348],'fb':[ 1.78711, 0.136974, 7.96778, 17.2922],'fc': 1.63929}, |
---|
189 | 'Yb': {'Z':70,'fa':[ 28.6641, 15.4345, 15.3087, 2.98963],'fb':[ 1.9889, 0.257119, 10.6647, 100.417],'fc': 7.56672}, |
---|
190 | 'Yb+2': {'Z':70,'fa':[ 28.1209, 17.6817, 13.3335, 5.14657],'fb':[ 1.78503, 0.15997, 8.18304, 20.39],'fc': 3.70983}, |
---|
191 | 'Yb+3': {'Z':70,'fa':[ 27.8917, 18.7614, 12.6072, 5.47647],'fb':[ 1.73272, 0.13879, 7.64412, 16.8153],'fc': 2.26001}, |
---|
192 | 'Lu': {'Z':71,'fa':[ 28.9476, 15.2208, 15.1, 3.71601],'fb':[ 1.90182, 9.98519, 0.261033, 84.3298],'fc': 7.97628}, |
---|
193 | 'Lu+3': {'Z':71,'fa':[ 28.4628, 18.121, 12.8429, 5.59415],'fb':[ 1.68216, 0.142292, 7.33727, 16.3535],'fc': 2.97573}, |
---|
194 | 'Hf': {'Z':72,'fa':[ 29.144, 15.1726, 14.7586, 4.30013],'fb':[ 1.83262, 9.5999, 0.275116, 72.029],'fc': 8.58154}, |
---|
195 | 'Hf+4': {'Z':72,'fa':[ 28.8131, 18.4601, 12.7285, 5.59927],'fb':[ 1.59136, 0.128903, 6.76232, 14.0366],'fc': 2.39699}, |
---|
196 | 'Ta': {'Z':73,'fa':[ 29.2024, 15.2293, 14.5135, 4.76492],'fb':[ 1.77333, 9.37046, 0.295977, 63.3644],'fc': 9.24354}, |
---|
197 | 'Ta+5': {'Z':73,'fa':[ 29.1587, 18.8407, 12.8268, 5.38695],'fb':[ 1.50711, 0.116741, 6.31524, 12.4244],'fc': 1.78555}, |
---|
198 | 'W': {'Z':74,'fa':[ 29.0818, 15.43, 14.4327, 5.11982],'fb':[ 1.72029, 9.2259, 0.321703, 57.056],'fc': 9.8875}, |
---|
199 | 'W+6': {'Z':74,'fa':[ 29.4936, 19.3763, 13.0544, 5.06412],'fb':[ 1.42755, 0.104621, 5.93667, 11.1972],'fc': 1.01074}, |
---|
200 | 'Re': {'Z':75,'fa':[ 28.7621, 15.7189, 14.5564, 5.44174],'fb':[ 1.67191, 9.09227, 0.3505, 52.0861],'fc': 10.472}, |
---|
201 | 'Os': {'Z':76,'fa':[ 28.1894, 16.155, 14.9305, 5.67589],'fb':[ 1.62903, 8.97948, 0.382661, 48.1647],'fc': 11.0005}, |
---|
202 | 'Os+4': {'Z':76,'fa':[ 30.419, 15.2637, 14.7458, 5.06795],'fb':[ 1.37113, 6.84706, 0.165191, 18.003],'fc': 6.49804}, |
---|
203 | 'Ir': {'Z':77,'fa':[ 27.3049, 16.7296, 15.6115, 5.83377],'fb':[ 1.59279, 8.86553, 0.417916, 45.0011],'fc': 11.4722}, |
---|
204 | 'Ir+3': {'Z':77,'fa':[ 30.4156, 15.862, 13.6145, 5.82008],'fb':[ 1.34323, 7.10909, 0.204633, 20.3254],'fc': 8.27903}, |
---|
205 | 'Ir+4': {'Z':77,'fa':[ 30.7058, 15.5512, 14.2326, 5.53672],'fb':[ 1.30923, 6.71983, 0.167252, 17.4911],'fc': 6.96824}, |
---|
206 | 'Pt': {'Z':78,'fa':[ 27.0059, 17.7639, 15.7131, 5.7837],'fb':[ 1.51293, 8.81174, 0.424593, 38.6103],'fc': 11.6883}, |
---|
207 | 'Pt+2': {'Z':78,'fa':[ 29.8429, 16.7224, 13.2153, 6.35234],'fb':[ 1.32927, 7.38979, 0.263297, 22.9426],'fc': 9.85329}, |
---|
208 | 'Pt+4': {'Z':78,'fa':[ 30.9612, 15.9829, 13.7348, 5.92034],'fb':[ 1.24813, 6.60834, 0.16864, 16.9392],'fc': 7.39534}, |
---|
209 | 'Au': {'Z':79,'fa':[ 16.8819, 18.5913, 25.5582, 5.86],'fb':[ 0.4611, 8.6216, 1.4826, 36.3956],'fc': 12.0658}, |
---|
210 | 'Au+1': {'Z':79,'fa':[ 28.0109, 17.8204, 14.3359, 6.58077],'fb':[ 1.35321, 7.7395, 0.356752, 26.4043],'fc': 11.2299}, |
---|
211 | 'Au+3': {'Z':79,'fa':[ 30.6886, 16.9029, 12.7801, 6.52354],'fb':[ 1.2199, 6.82872, 0.212867, 18.659],'fc': 9.0968}, |
---|
212 | 'Hg': {'Z':80,'fa':[ 20.6809, 19.0417, 21.6575, 5.9676],'fb':[ 0.545, 8.4484, 1.5729, 38.3246],'fc': 12.6089}, |
---|
213 | 'Hg+1': {'Z':80,'fa':[ 25.0853, 18.4973, 16.8883, 6.48216],'fb':[ 1.39507, 7.65105, 0.443378, 28.2262],'fc': 12.0205}, |
---|
214 | 'Hg+2': {'Z':80,'fa':[ 29.5641, 18.06, 12.8374, 6.89912],'fb':[ 1.21152, 7.05639, 0.284738, 20.7482],'fc': 10.6268}, |
---|
215 | 'Tl': {'Z':81,'fa':[ 27.5446, 19.1584, 15.538, 5.52593],'fb':[ 0.65515, 8.70751, 1.96347, 45.8149],'fc': 13.1746}, |
---|
216 | 'Tl+1': {'Z':81,'fa':[ 21.3985, 20.4723, 18.7478, 6.82847],'fb':[ 1.4711, 0.517394, 7.43463, 28.8482],'fc': 12.5258}, |
---|
217 | 'Tl+3': {'Z':81,'fa':[ 30.8695, 18.3481, 11.9328, 7.00574],'fb':[ 1.1008, 6.53852, 0.219074, 17.2114],'fc': 9.8027}, |
---|
218 | 'Pb': {'Z':82,'fa':[ 31.0617, 13.0637, 18.442, 5.9696],'fb':[ 0.6902, 2.3576, 8.618, 47.2579],'fc': 13.4118}, |
---|
219 | 'Pb+2': {'Z':82,'fa':[ 21.7886, 19.5682, 19.1406, 7.01107],'fb':[ 1.3366, 0.488383, 6.7727, 23.8132],'fc': 12.4734}, |
---|
220 | 'Pb+4': {'Z':82,'fa':[ 32.1244, 18.8003, 12.0175, 6.96886],'fb':[ 1.00566, 6.10926, 0.147041, 14.714],'fc': 8.08428}, |
---|
221 | 'Bi': {'Z':83,'fa':[ 33.3689, 12.951, 16.5877, 6.4692],'fb':[ 0.704, 2.9238, 8.7937, 48.0093],'fc': 13.5782}, |
---|
222 | 'Bi+3': {'Z':83,'fa':[ 21.8053, 19.5026, 19.1053, 7.10295],'fb':[ 1.2356, 6.24149, 0.469999, 20.3185],'fc': 12.4711}, |
---|
223 | 'Bi+5': {'Z':83,'fa':[ 33.5364, 25.0946, 19.2497, 6.91555],'fb':[ 0.91654, 0.39042, 5.71414, 12.8285],'fc': -6.7994}, |
---|
224 | 'Po': {'Z':84,'fa':[ 34.6726, 15.4733, 13.1138, 7.02588],'fb':[ 0.700999, 3.55078, 9.55642, 47.0045],'fc': 13.677}, |
---|
225 | 'At': {'Z':85,'fa':[ 35.3163, 19.0211, 9.49887, 7.42518],'fb':[ 0.68587, 3.97458, 11.3824, 45.4715],'fc': 13.7108}, |
---|
226 | 'Rn': {'Z':86,'fa':[ 35.5631, 21.2816, 8.0037, 7.4433],'fb':[ 0.6631, 4.0691, 14.0422, 44.2473],'fc': 13.6905}, |
---|
227 | 'Fr': {'Z':87,'fa':[ 35.9299, 23.0547, 12.1439, 2.11253],'fb':[ 0.646453, 4.17619, 23.1052, 150.645],'fc': 13.7247}, |
---|
228 | 'Ra': {'Z':88,'fa':[ 35.763, 22.9064, 12.4739, 3.21097],'fb':[ 0.616341, 3.87135, 19.9887, 142.325],'fc': 13.6211}, |
---|
229 | 'Ra+2': {'Z':88,'fa':[ 35.215, 21.67, 7.91342, 7.65078],'fb':[ 0.604909, 3.5767, 12.601, 29.8436],'fc': 13.5431}, |
---|
230 | 'Ac': {'Z':89,'fa':[ 35.6597, 23.1032, 12.5977, 4.08655],'fb':[ 0.589092, 3.65155, 18.599, 117.02],'fc': 13.5266}, |
---|
231 | 'Ac+3': {'Z':89,'fa':[ 35.1736, 22.1112, 8.19216, 7.05545],'fb':[ 0.579689, 3.41437, 12.9187, 25.9443],'fc': 13.4637}, |
---|
232 | 'Th': {'Z':90,'fa':[ 35.5645, 23.4219, 12.7473, 4.80703],'fb':[ 0.563359, 3.46204, 17.8309, 99.1722],'fc': 13.4314}, |
---|
233 | 'Th+4': {'Z':90,'fa':[ 35.1007, 22.4418, 9.78554, 5.29444],'fb':[ 0.555054, 3.24498, 13.4661, 23.9533],'fc': 13.376}, |
---|
234 | 'Pa': {'Z':91,'fa':[ 35.8847, 23.2948, 14.1891, 4.17287],'fb':[ 0.547751, 3.41519, 16.9235, 105.251],'fc': 13.4287}, |
---|
235 | 'U': {'Z':92,'fa':[ 36.0228, 23.4128, 14.9491, 4.188],'fb':[ 0.5293, 3.3253, 16.0927, 100.613],'fc': 13.3966}, |
---|
236 | 'U+3': {'Z':92,'fa':[ 35.5747, 22.5259, 12.2165, 5.37073],'fb':[ 0.52048, 3.12293, 12.7148, 26.3394],'fc': 13.3092}, |
---|
237 | 'U+4': {'Z':92,'fa':[ 35.3715, 22.5326, 12.0291, 4.7984],'fb':[ 0.516598, 3.05053, 12.5723, 23.4582],'fc': 13.2671}, |
---|
238 | 'U+6': {'Z':92,'fa':[ 34.8509, 22.7584, 14.0099, 1.21457],'fb':[ 0.507079, 2.8903, 13.1767, 25.2017],'fc': 13.1665}, |
---|
239 | 'Np': {'Z':93,'fa':[ 36.1874, 23.5964, 15.6402, 4.1855],'fb':[ 0.511929, 3.25396, 15.3622, 97.4908],'fc': 13.3573}, |
---|
240 | 'Np+3': {'Z':93,'fa':[ 35.7074, 22.613, 12.9898, 5.43227],'fb':[ 0.502322, 3.03807, 12.1449, 25.4928],'fc': 13.2544}, |
---|
241 | 'Np+4': {'Z':93,'fa':[ 35.5103, 22.5787, 12.7766, 4.92159],'fb':[ 0.498626, 2.96627, 11.9484, 22.7502],'fc': 13.2116}, |
---|
242 | 'Np+6': {'Z':93,'fa':[ 35.0136, 22.7286, 14.3884, 1.75669],'fb':[ 0.48981, 2.81099, 12.33, 22.6581],'fc': 13.113 }, |
---|
243 | 'Pu': {'Z':94,'fa':[ 36.5254, 23.8083, 16.7707, 3.47947],'fb':[ 0.499384, 3.26371, 14.9455, 105.98],'fc': 13.3812}, |
---|
244 | 'Pu+3': {'Z':94,'fa':[ 35.84, 22.7169, 13.5807, 5.66016],'fb':[ 0.484938, 2.96118, 11.5331, 24.3992],'fc': 13.1991}, |
---|
245 | 'Pu+4': {'Z':94,'fa':[ 35.6493, 22.646, 13.3595, 5.18831],'fb':[ 0.481422, 2.8902, 11.316, 21.8301],'fc': 13.1555}, |
---|
246 | 'Pu+6': {'Z':94,'fa':[ 35.1736, 22.7181, 14.7635, 2.28678],'fb':[ 0.473204, 2.73848, 11.553, 20.9303],'fc': 13.0582}, |
---|
247 | 'Am': {'Z':95,'fa':[ 36.6706, 24.0992, 17.3415, 3.49331],'fb':[ 0.483629, 3.20647, 14.3136, 102.273],'fc': 13.3592}, |
---|
248 | 'Cm': {'Z':96,'fa':[ 36.6488, 24.4096, 17.399, 4.21665],'fb':[ 0.465154, 3.08997, 13.4346, 88.4834],'fc': 13.2887}, |
---|
249 | 'Bk': {'Z':97,'fa':[ 36.7881, 24.7736, 17.8919, 4.23284],'fb':[ 0.451018, 3.04619, 12.8946, 86.003],'fc': 13.2754}, |
---|
250 | 'Cf': {'Z':98,'fa':[ 36.9185, 25.1995, 18.3317, 4.24391],'fb':[ 0.437533, 3.00775, 12.4044, 83.7881],'fc': 13.2674}, |
---|
251 | } |
---|
252 | # atom Sizes, bond radii, angle radii, H-bond radii |
---|
253 | AtmSize = { |
---|
254 | 'H': [0.98, 0.78, 1.20, 0], |
---|
255 | 'D': [0.98, 0.78, 1.20, 0], |
---|
256 | 'T': [0.98, 0.78, 1.20, 0], |
---|
257 | 'He':[1.45, 1.25, 1.40, 0], |
---|
258 | 'Li':[1.76, 1.56, 1.82, 0], |
---|
259 | 'Be':[1.33, 1.13, 1.70, 0], |
---|
260 | 'B': [1.18, 0.98, 2.08, 0], |
---|
261 | 'C': [1.12, 0.92, 1.95, 0], |
---|
262 | 'N': [1.08, 0.88, 1.85, 1.30], |
---|
263 | 'O': [1.09, 0.89, 1.70, 1.40], |
---|
264 | 'F': [1.30, 1.10, 1.73, 0], |
---|
265 | 'Ne':[1.50, 1.30, 1.54, 0], |
---|
266 | 'Na':[2.10, 1.91, 2.27, 0], |
---|
267 | 'Mg':[1.80, 1.60, 1.73, 0], |
---|
268 | 'Al':[1.60, 1.43, 2.05, 0], |
---|
269 | 'Si':[1.52, 1.32, 2.10, 0], |
---|
270 | 'P': [1.48, 1.28, 2.08, 0], |
---|
271 | 'S': [1.47, 1.27, 2.00, 0], |
---|
272 | 'Cl':[1.70, 1.50, 1.97, 0], |
---|
273 | 'Ar':[2.00, 1.80, 1.88, 0], |
---|
274 | 'K': [2.58, 2.38, 2.75, 0], |
---|
275 | 'Ca':[2.17, 1.97, 1.97, 0], |
---|
276 | 'Sc':[1.84, 1.64, 1.70, 0], |
---|
277 | 'Ti':[1.66, 1.46, 1.70, 0], |
---|
278 | 'V': [1.55, 1.35, 1.70, 0], |
---|
279 | 'Cr':[1.56, 1.36, 1.70, 0], |
---|
280 | 'Mn':[1.54, 1.30, 1.70, 0], |
---|
281 | 'Fe':[1.47, 1.27, 1.70, 0], |
---|
282 | 'Co':[1.45, 1.25, 1.70, 0], |
---|
283 | 'Ni':[1.45, 1.25, 1.63, 0], |
---|
284 | 'Cu':[1.48, 1.28, 1.40, 0], |
---|
285 | 'Zn':[1.59, 1.39, 1.39, 0], |
---|
286 | 'Ga':[1.61, 1.41, 1.87, 0], |
---|
287 | 'Ge':[1.57, 1.37, 1.70, 0], |
---|
288 | 'As':[1.59, 1.39, 1.85, 0], |
---|
289 | 'Se':[1.60, 1.40, 1.90, 0], |
---|
290 | 'Br':[1.80, 1.60, 2.10, 0], |
---|
291 | 'Kr':[2.10, 1.90, 2.02, 0], |
---|
292 | 'Rb':[2.75, 2.55, 1.70, 0], |
---|
293 | 'Sr':[2.35, 2.15, 1.70, 0], |
---|
294 | 'Y': [2.00, 1.80, 1.70, 0], |
---|
295 | 'Zr':[1.80, 1.60, 1.70, 0], |
---|
296 | 'Nb':[1.67, 1.47, 1.70, 0], |
---|
297 | 'Mo':[1.60, 1.40, 1.70, 0], |
---|
298 | 'Tc':[1.56, 1.36, 1.70, 0], |
---|
299 | 'Ru':[1.54, 1.34, 1.70, 0], |
---|
300 | 'Rh':[1.54, 1.34, 1.70, 0], |
---|
301 | 'Pd':[1.58, 1.38, 1.63, 0], |
---|
302 | 'Ag':[1.64, 1.44, 1.72, 0], |
---|
303 | 'Cd':[1.77, 1.57, 1.58, 0], |
---|
304 | 'In':[1.86, 1.66, 1.93, 0], |
---|
305 | 'Sn':[1.82, 1.62, 2.17, 0], |
---|
306 | 'Sb':[1.79, 1.59, 2.20, 0], |
---|
307 | 'Te':[1.80, 1.60, 2.06, 0], |
---|
308 | 'I': [1.90, 1.70, 2.15, 0], |
---|
309 | 'Xe':[2.30, 2.10, 2.16, 0], |
---|
310 | 'Cs':[2.93, 2.73, 1.70, 0], |
---|
311 | 'Ba':[2.44, 2.24, 1.70, 0], |
---|
312 | 'La':[2.08, 1.88, 1.70, 0], |
---|
313 | 'Ce':[2.02, 1.82, 1.70, 0], |
---|
314 | 'Pr':[2.03, 1.83, 1.70, 0], |
---|
315 | 'Nd':[2.02, 1.82, 1.70, 0], |
---|
316 | 'Pm':[2.01, 1.81, 1.70, 0], |
---|
317 | 'Sm':[2.00, 1.80, 1.70, 0], |
---|
318 | 'Eu':[2.24, 2.04, 1.70, 0], |
---|
319 | 'Gd':[2.00, 1.80, 1.70, 0], |
---|
320 | 'Tb':[1.98, 1.78, 1.70, 0], |
---|
321 | 'Dy':[1.97, 1.77, 1.70, 0], |
---|
322 | 'Ho':[1.98, 1.78, 1.70, 0], |
---|
323 | 'Er':[1.96, 1.76, 1.70, 0], |
---|
324 | 'Tm':[1.95, 1.75, 1.70, 0], |
---|
325 | 'Yb':[2.10, 1.90, 1.70, 0], |
---|
326 | 'Lu':[1.93, 1.73, 1.70, 0], |
---|
327 | 'Hf':[1.78, 1.58, 1.70, 0], |
---|
328 | 'Ta':[1.67, 1.47, 1.70, 0], |
---|
329 | 'W': [1.61, 1.41, 1.70, 0], |
---|
330 | 'Re':[1.58, 1.38, 1.70, 0], |
---|
331 | 'Os':[1.55, 1.35, 1.70, 0], |
---|
332 | 'Ir':[1.56, 1.36, 1.70, 0], |
---|
333 | 'Pt':[1.59, 1.39, 1.72, 0], |
---|
334 | 'Au':[1.64, 1.44, 1.66, 0], |
---|
335 | 'Hg':[1.77, 1.57, 1.55, 0], |
---|
336 | 'Tl':[1.92, 1.72, 1.96, 0], |
---|
337 | 'Pb':[1.95, 1.75, 2.02, 0], |
---|
338 | 'Bi':[1.90, 1.70, 1.70, 0], |
---|
339 | 'Po':[1.96, 1.76, 1.70, 0], |
---|
340 | 'At':[2.00, 1.80, 1.70, 0], |
---|
341 | 'Rn':[2.40, 2.20, 1.70, 0], |
---|
342 | 'Fr':[3.00, 2.80, 1.70, 0], |
---|
343 | 'Ra':[2.46, 2.26, 1.70, 0], |
---|
344 | 'Ac':[2.09, 1.88, 1.70, 0], |
---|
345 | 'Th':[2.00, 1.80, 1.70, 0], |
---|
346 | 'Pa':[1.83, 1.63, 1.70, 0], |
---|
347 | 'U': [1.76, 1.56, 1.86, 0], |
---|
348 | 'Np':[1.80, 1.60, 1.70, 0], |
---|
349 | 'Pu':[1.84, 1.64, 1.70, 0], |
---|
350 | 'Am':[2.01, 1.81, 1.70, 0], |
---|
351 | 'Cm':[2.20, 2.00, 1.70, 0], |
---|
352 | 'Bk':[2.20, 2.00, 1.70, 0], |
---|
353 | 'Cf':[2.20, 2.00, 1.70, 0], |
---|
354 | } |
---|
355 | AtmBlens = { |
---|
356 | # atom masses & neutron scattering length (b,b'), sig(incoh) @ 1A |
---|
357 | 'H_': {'Mass': 1.008,'SL':[ -.3741, 0],'SA': 20.6}, |
---|
358 | 'H_1': {'Mass': 1.008,'SL':[ -.3742, 0],'SA': 20.6}, |
---|
359 | 'H_2': {'Mass': 2.014,'SL':[ .6674, 0],'SA': .00052}, |
---|
360 | 'H_3': {'Mass': 3.016,'SL':[ .4792, 0],'SA': 0.0}, |
---|
361 | 'D_': {'Mass': 2.014,'SL':[ .6674, 0],'SA': .00052}, |
---|
362 | 'D_2': {'Mass': 2.014,'SL':[ .6674, 0],'SA': .00052}, |
---|
363 | 'T_': {'Mass': 3.016,'SL':[ .4792, 0],'SA': 0.0}, |
---|
364 | 'T_3': {'Mass': 3.016,'SL':[ .4792, 0],'SA': 0.0}, |
---|
365 | 'He_': {'Mass': 4.003,'SL':[ .326, 0],'SA': .0075}, |
---|
366 | 'He_3': {'Mass': 3.016,'SL':[ .574, -.1483],'SA': 5333.}, |
---|
367 | 'He_4': {'Mass': 4.003,'SL':[ .326, 0],'SA': 0.0}, |
---|
368 | 'Li_': {'Mass': 6.941,'SL':[ -.190, 0],'SA': 70.5}, |
---|
369 | 'Li_6': {'Mass': 6.015,'SL':[ .200, -.0261],'SA': 940.}, |
---|
370 | 'Li_7': {'Mass': 7.016,'SL':[ -.222, 0],'SA': .0454}, |
---|
371 | 'Be_': {'Mass': 9.012,'SL':[ .779, 0],'SA': .0076}, |
---|
372 | 'B_': {'Mass': 10.81,'SL':[ .53, -.0213],'SA': 767.}, |
---|
373 | 'B_10': {'Mass': 10.013,'SL':[ -0.02, -.1066],'SA': 3835.}, |
---|
374 | 'B_11': {'Mass': 11.009,'SL':[ .665, 0],'SA': .0055}, |
---|
375 | 'C_': {'Mass': 12.011,'SL':[ .6648, 0],'SA': .0035}, |
---|
376 | 'C_12': {'Mass': 12.000,'SL':[ .6654, 0],'SA': .00353}, |
---|
377 | 'C_13': {'Mass': 13.003,'SL':[ .619, 0],'SA': .00137}, |
---|
378 | 'N_': {'Mass': 14.007,'SL':[ .936, 0],'SA': 1.90}, |
---|
379 | 'N_14': {'Mass': 14.003,'SL':[ .937, 0],'SA': 1.91}, |
---|
380 | 'N_15': {'Mass': 15.000,'SL':[ .644, 0],'SA': .00002}, |
---|
381 | 'O_': {'Mass': 15.999,'SL':[ .5805, 0],'SA': .00019}, |
---|
382 | 'O_16': {'Mass': 15.995,'SL':[ .5805, 0],'SA': .00010}, |
---|
383 | 'O_17': {'Mass': 16.999,'SL':[ .56, 0],'SA': .236}, |
---|
384 | 'O_18': {'Mass': 17.999,'SL':[ .584, 0],'SA': .00016}, |
---|
385 | 'F_': {'Mass': 18.998,'SL':[ .5654, 0],'SA': .0096}, |
---|
386 | 'F_19': {'Mass': 18.998,'SL':[ .5654, 0],'SA': .0096}, |
---|
387 | 'Ne_': {'Mass': 20.179,'SL':[ .46, 0],'SA': .039}, |
---|
388 | 'Ne_20': {'Mass': 19.992,'SL':[ .4631, 0],'SA': .036}, |
---|
389 | 'Ne_21': {'Mass': 20.994,'SL':[ .666, 0],'SA': .67}, |
---|
390 | 'Ne_22': {'Mass': 21.991,'SL':[ .387, 0],'SA': .046}, |
---|
391 | 'Na_': {'Mass': 22.990,'SL':[ .363, 0],'SA': .530}, |
---|
392 | 'Na_23': {'Mass': 22.990,'SL':[ .363, 0],'SA': .530}, |
---|
393 | 'Mg_': {'Mass': 24.305,'SL':[ .5375, 0],'SA': .063}, |
---|
394 | 'Mg_24': {'Mass': 23.985,'SL':[ .549, 0],'SA': .050}, |
---|
395 | 'Mg_25': {'Mass': 24.986,'SL':[ .362, 0],'SA': .19}, |
---|
396 | 'Mg_26': {'Mass': 25.983,'SL':[ .489, 0],'SA': .0382}, |
---|
397 | 'Al_': {'Mass': 26.982,'SL':[ .3449, 0],'SA': .231}, |
---|
398 | 'Al_27': {'Mass': 26.982,'SL':[ .3449, 0],'SA': .231}, |
---|
399 | 'Si_': {'Mass': 28.086,'SL':[ .41507, 0],'SA': .171}, |
---|
400 | 'Si_28': {'Mass': 27.977,'SL':[ .4107, 0],'SA': .177}, |
---|
401 | 'Si_29': {'Mass': 28.976,'SL':[ .47, 0],'SA': .101}, |
---|
402 | 'Si_30': {'Mass': 29.974,'SL':[ .458, 0],'SA': .107}, |
---|
403 | 'P_': {'Mass': 30.974,'SL':[ .513, 0],'SA': .172}, |
---|
404 | 'P_31': {'Mass': 30.974,'SL':[ .513, 0],'SA': .172}, |
---|
405 | 'S_': {'Mass': 32.06,'SL':[ .2847, 0],'SA': .53}, |
---|
406 | 'S_32': {'Mass': 31.972,'SL':[ .2804, 0],'SA': .54}, |
---|
407 | 'S_33': {'Mass': 32.971,'SL':[ .474, 0],'SA': .54}, |
---|
408 | 'S_34': {'Mass': 33.968,'SL':[ .348, 0],'SA': .227}, |
---|
409 | 'Cl_': {'Mass': 35.453,'SL':[ .9579, 0],'SA': 33.5}, |
---|
410 | 'Cl_35': {'Mass': 34.969,'SL':[ 1.17, 0],'SA': 44.1}, |
---|
411 | 'Cl_37': {'Mass': 36.966,'SL':[ .308, 0],'SA': .433}, |
---|
412 | 'Ar_': {'Mass': 39.948,'SL':[ .1909, 0],'SA': .675}, |
---|
413 | 'Ar_36': {'Mass': 35.968,'SL':[ 2.49, 0],'SA': 5.2}, |
---|
414 | 'Ar_40': {'Mass': 39.962,'SL':[ .17, 0],'SA': .660}, |
---|
415 | 'K_': {'Mass': 39.098,'SL':[ .367, 0],'SA': 2.1}, |
---|
416 | 'K_39': {'Mass': 38.964,'SL':[ .379, 0],'SA': 2.1}, |
---|
417 | 'K_41': {'Mass': 40.962,'SL':[ .269, 0],'SA': 1.46}, |
---|
418 | 'Ca_': {'Mass': 40.08,'SL':[ .47, 0],'SA': .43}, |
---|
419 | 'Ca_40': {'Mass': 39.962,'SL':[ .478, 0],'SA': .41}, |
---|
420 | 'Ca_44': {'Mass': 43.955,'SL':[ .142, 0],'SA': .88}, |
---|
421 | 'Sc_': {'Mass': 44.956,'SL':[ 1.21, 0],'SA': 27.5}, |
---|
422 | 'Sc_45': {'Mass': 44.956,'SL':[ 1.21, 0],'SA': 27.5}, |
---|
423 | 'Ti_': {'Mass': 47.90,'SL':[ -.3370, 0],'SA': 6.09}, |
---|
424 | 'Ti_46': {'Mass': 45.953,'SL':[ .472, 0],'SA': .59}, |
---|
425 | 'Ti_47': {'Mass': 46.952,'SL':[ .353, 0],'SA': 1.7}, |
---|
426 | 'Ti_48': {'Mass': 47.948,'SL':[ -.586, 0],'SA': 7.84}, |
---|
427 | 'Ti_49': {'Mass': 48.948,'SL':[ .098, 0],'SA': 2.2}, |
---|
428 | 'Ti_50': {'Mass': 49.945,'SL':[ .588, 0],'SA': .179}, |
---|
429 | 'V_': {'Mass': 50.942,'SL':[ -.0443, 0],'SA': 5.08}, |
---|
430 | 'V_51': {'Mass': 50.944,'SL':[ -.0402, 0],'SA': 4.9}, |
---|
431 | 'Cr_': {'Mass': 51.996,'SL':[ .3635, 0],'SA': 3.05}, |
---|
432 | 'Cr_50': {'Mass': 49.946,'SL':[ -.45, 0],'SA': 15.8}, |
---|
433 | 'Cr_52': {'Mass': 51.941,'SL':[ .4914, 0],'SA': .76}, |
---|
434 | 'Cr_53': {'Mass': 52.941,'SL':[ -.42, 0],'SA': 18.1}, |
---|
435 | 'Cr_54': {'Mass': 53.939,'SL':[ .455, 0],'SA': .36}, |
---|
436 | 'Mn_': {'Mass': 54.938,'SL':[ -.375, 0],'SA': 13.3}, |
---|
437 | 'Mn_55': {'Mass': 54.938,'SL':[ -.375, 0],'SA': 13.3}, |
---|
438 | 'Fe_': {'Mass': 55.847,'SL':[ .945, 0],'SA': 2.56}, |
---|
439 | 'Fe_54': {'Mass': 53.940,'SL':[ .42, 0],'SA': 2.25}, |
---|
440 | 'Fe_56': {'Mass': 55.935,'SL':[ 1.01, 0],'SA': 2.59}, |
---|
441 | 'Fe_57': {'Mass': 56.935,'SL':[ .23, 0],'SA': 2.48}, |
---|
442 | 'Fe_58': {'Mass': 57.933,'SL':[ 1.5, 0],'SA': 1.28}, |
---|
443 | 'Co_': {'Mass': 58.933,'SL':[ .249, 0],'SA': 37.18}, |
---|
444 | 'Co_59': {'Mass': 58.933,'SL':[ .249, 0],'SA': 37.18}, |
---|
445 | 'Ni_': {'Mass': 58.70,'SL':[ 1.03, 0],'SA': 4.49}, |
---|
446 | 'Ni_58': {'Mass': 57.935,'SL':[ 1.44, 0],'SA': 4.6}, |
---|
447 | 'Ni_60': {'Mass': 58.931,'SL':[ .28, 0],'SA': 2.9}, |
---|
448 | 'Ni_61': {'Mass': 60.931,'SL':[ .76, 0],'SA': 2.5}, |
---|
449 | 'Ni_62': {'Mass': 61.928,'SL':[ -.87, 0],'SA': 14.5}, |
---|
450 | 'Ni_64': {'Mass': 63.928,'SL':[ -.037, 0],'SA': 1.52}, |
---|
451 | 'Cu_': {'Mass': 63.546,'SL':[ .7718, 0],'SA': 3.78}, |
---|
452 | 'Cu_63': {'Mass': 62.930,'SL':[ .6477, 0],'SA': 4.50}, |
---|
453 | 'Cu_65': {'Mass': 64.928,'SL':[ 1.020, 0],'SA': 2.17}, |
---|
454 | 'Zn_': {'Mass': 65.38,'SL':[ .568, 0],'SA': 1.11}, |
---|
455 | 'Zn_64': {'Mass': 63.929,'SL':[ .523, 0],'SA': .93}, |
---|
456 | 'Zn_66': {'Mass': 65.926,'SL':[ .598, 0],'SA': .62}, |
---|
457 | 'Zn_67': {'Mass': 65.927,'SL':[ .758, 0],'SA': 6.8}, |
---|
458 | 'Zn_68': {'Mass': 67.925,'SL':[ .604, 0],'SA': 1.1}, |
---|
459 | 'Ga_': {'Mass': 69.72,'SL':[ .7288, 0],'SA': 2.75}, |
---|
460 | 'Ge_': {'Mass': 72.59,'SL':[ .8185, 0],'SA': 2.20}, |
---|
461 | 'As_': {'Mass': 74.922,'SL':[ .658, 0],'SA': 4.5}, |
---|
462 | 'As_75': {'Mass': 74.922,'SL':[ .658, 0],'SA': 4.5}, |
---|
463 | 'Se_': {'Mass': 78.96,'SL':[ .797, 0],'SA': 11.7}, |
---|
464 | 'Br_': {'Mass': 79.904,'SL':[ .679, 0],'SA': 6.9}, |
---|
465 | 'Br_79': {'Mass': 78.918,'SL':[ .679, 0],'SA': 11.0}, |
---|
466 | 'Br_81': {'Mass': 80.916,'SL':[ .678, 0],'SA': 2.7}, |
---|
467 | 'Kr_': {'Mass': 83.80,'SL':[ .781, 0],'SA': 25.0}, |
---|
468 | 'Rb_': {'Mass': 85.468,'SL':[ .708, 0],'SA': .38}, |
---|
469 | 'Sr_': {'Mass': 87.62,'SL':[ .702, 0],'SA': 1.28}, |
---|
470 | 'Y_': {'Mass': 88.907,'SL':[ .775, 0],'SA': 1.28}, |
---|
471 | 'Y_89 ': {'Mass': 88.907,'SL':[ .775, 0],'SA': 1.28}, |
---|
472 | 'Zr_': {'Mass': 91.22,'SL':[ .716, 0],'SA': .185}, |
---|
473 | 'Nb_': {'Mass': 92.906,'SL':[ .7054, 0],'SA': 1.15}, |
---|
474 | 'Nb_93': {'Mass': 92.906,'SL':[ .7054, 0],'SA': 1.15}, |
---|
475 | 'Mo_': {'Mass': 95.94,'SL':[ .6715, 0],'SA': 2.48}, |
---|
476 | 'Tc_98': {'Mass': 98.0,'SL':[ .68, 0],'SA': 20.0}, |
---|
477 | 'Ru_': {'Mass': 101.07,'SL':[ .702, 0],'SA': 2.56}, |
---|
478 | 'Rh_': {'Mass':102.906,'SL':[ 0, 0], |
---|
479 | 'BW-LS':[ 0.59, 78.92, 6155.6, 1257., 78.0,0,0,0,0]}, #BW |
---|
480 | 'Rh_103':{'Mass':102.906,'SL':[ 0, 0], |
---|
481 | 'BW-LS':[ 0.59, 78.92, 6155.6, 1257., 78.0,0,0,0,0]}, #BW |
---|
482 | 'Pd_': {'Mass': 106.4,'SL':[ .591, 0],'SA': 6.9}, |
---|
483 | 'Ag_': {'Mass':107.868,'SL':[ .5922, 0],'SA': 63.3}, |
---|
484 | 'Cd_': {'Mass': 112.41,'SL':[ 0, 0], |
---|
485 | 'BW-LS':[ .483, -.070, 2520.,0,0,0,0,0,0]}, |
---|
486 | 'Cd_112':{'Mass':111.903,'SL':[ .634, 0],'SA': 2.2}, |
---|
487 | 'Cd_113':{'Mass':112.904,'SL':[ 0, 0], |
---|
488 | 'BW-LS':[ 0.625, 267.0, 15218., 177.6, 57.0,0,0,0,0]}, #BW |
---|
489 | 'Cd_114':{'Mass':113.903,'SL':[ .748, 0],'SA': .34}, |
---|
490 | 'Cd_116':{'Mass':115.905,'SL':[ .626, 0],'SA': .075}, |
---|
491 | 'In_': {'Mass': 114.82,'SL':[ 0, 0], |
---|
492 | 'BW-LS':[ .4065, -.0539, 194.,0,0,0,0,0,0]}, |
---|
493 | 'In_113':{'Mass':112.904,'SL':[ .539, 0],'SA': 12.}, |
---|
494 | 'In_115':{'Mass':114.904,'SL':[ 0, 0], |
---|
495 | 'BW-LS':[ 0.400, 0.354, 10.793, 97.30, 30.5,0,0,0,0]}, #BW |
---|
496 | 'Sn_': {'Mass': 118.69,'SL':[ .6225, 0],'SA': .626}, |
---|
497 | 'Sb_': {'Mass': 121.75,'SL':[ .557, 0],'SA': 4.91}, |
---|
498 | 'Te_': {'Mass': 127.60,'SL':[ .568, 0],'SA': 4.7}, |
---|
499 | 'I_': {'Mass':126.904,'SL':[ .528, 0],'SA': 6.15}, |
---|
500 | 'I_127': {'Mass':126.904,'SL':[ .528, 0],'SA': 6.15}, |
---|
501 | 'Xe_': {'Mass': 131.30,'SL':[ .469, 0],'SA': 23.9}, |
---|
502 | 'Cs_': {'Mass':132.905,'SL':[ .542, 0],'SA': 29.0}, |
---|
503 | 'Cs_133':{'Mass':132.905,'SL':[ .542, 0],'SA': 29.0}, |
---|
504 | 'Ba_': {'Mass': 137.33,'SL':[ .507, 0],'SA': 1.1}, |
---|
505 | 'La_': {'Mass':138.906,'SL':[ .824, 0],'SA': 8.97}, |
---|
506 | 'Ce_': {'Mass': 140.12,'SL':[ .484, 0],'SA': .63}, |
---|
507 | 'Pr_': {'Mass':140.908,'SL':[ .458, 0],'SA': 11.5}, |
---|
508 | 'Pr_141':{'Mass':140.908,'SL':[ .458, 0],'SA': 11.5}, |
---|
509 | 'Nd_': {'Mass': 144.24,'SL':[ .769, 0],'SA': 50.5}, |
---|
510 | 'Pm_147':{'Mass': 147.,'SL':[ 1.26, 0],'SA': 168.4}, |
---|
511 | 'Sm_': {'Mass': 150.4,'SL':[ 0, 0], |
---|
512 | 'BW-LS':[ 0.418, 29.72, 1009.4, 97.23, 32.91,0,0,0,0]}, #LS |
---|
513 | 'Sm_149':{'Mass':148.917,'SL':[ 0, 0], |
---|
514 | 'BW-LS':[ 0.525, 213.7, 7256.4, 97.23, 32.90,0,0,0,0]}, #LS |
---|
515 | 'Sm_152':{'Mass':151.920,'SL':[ -.50, 0],'SA': 206.}, |
---|
516 | 'Sm_154':{'Mass':153.922,'SL':[ .80, 0],'SA': 8.4}, |
---|
517 | 'Eu_': {'Mass': 151.96,'SL':[ 0, 0], |
---|
518 | 'BW-LS':[ 0.748, 61.91, 2742.6, 460.2, 43.74, .1350, 321.1, 0.229, -36.4]}, #LS |
---|
519 | 'Eu_151':{'Mass':150.920,'SL':[ 0, 0], |
---|
520 | 'BW-LS':[ 0.704, 129.4, 5658.4, 460.2, 43.64, .1342, 321.2, 0.191, -28.9]}, #LS |
---|
521 | 'Eu_153':{'Mass':152.921,'SL':[ .822, 0],'SA': 312.}, |
---|
522 | 'Gd_': {'Mass': 157.25,'SL':[ 0, 0], |
---|
523 | 'BW-LS':[ 0.685, 72.74, 3967.4, 30.58, 53.13,0,0,0,0]}, #LS |
---|
524 | 'Gd_155':{'Mass':154.923,'SL':[ 0, 0], |
---|
525 | 'BW-LS':[ 0.683, 88.78, 4684.9, 28.11, 52.61,0,0,0,0]}, #LS |
---|
526 | 'Gd_160':{'Mass':159.927,'SL':[ .915, 0],'SA': .77}, |
---|
527 | 'Tb_ ': {'Mass':158.925,'SL':[ .734, 0],'SA': 23.4}, |
---|
528 | 'Tb_159':{'Mass':158.925,'SL':[ .734, 0],'SA': 23.4}, |
---|
529 | 'Dy_': {'Mass': 162.50,'SL':[ 1.69, 0],'SA': 994.}, |
---|
530 | 'Ho_': {'Mass':164.930,'SL':[ .844, 0],'SA': 64.7}, |
---|
531 | 'Ho_165':{'Mass':164.930,'SL':[ .844, 0],'SA': 64.7}, |
---|
532 | 'Er_': {'Mass': 167.26,'SL':[ 0, 0], |
---|
533 | 'BW-LS':[ 0.853, 11.97, 533.9, 460.0, 44.17, .6448, 584.3,0,0]}, #LS |
---|
534 | 'Er_167':{'Mass':166.932,'SL':[ 0, 0], |
---|
535 | 'BW-LS':[ 0.564, 52.22, 2298.0, 460.0, 44.02, .6451, 584.2,0,0]}, #LS |
---|
536 | 'Tm_': {'Mass':168.934,'SL':[ .707, 0],'SA': 100.}, |
---|
537 | 'Tm_169':{'Mass':168.934,'SL':[ .707, 0],'SA': 100.}, |
---|
538 | 'Yb_': {'Mass': 173.04,'SL':[ 0, 0], |
---|
539 | 'BW-LS':[ 1.229, 0.560, 34.28, 597.1, 33.08,0,0,0,0]}, #LS |
---|
540 | 'Yb_168':{'Mass':167.934,'SL':[ 0, 0], |
---|
541 | 'BW-LS':[ 0.699, 636.9, 21095., 597.1, 33.08,0,0,0,0]}, #LS |
---|
542 | 'Lu_': {'Mass':174.967,'SL':[ .721, 0],'SA': 74.0}, |
---|
543 | 'Lu_176':{'Mass':175.943,'SL':[ 0, 0], |
---|
544 | 'BW-LS':[ 0.818, 26.17, 850.3, 141.3, 31.51,0,0,0,0]}, #LS |
---|
545 | 'Hf_': {'Mass': 178.49,'SL':[ .777, 0],'SA': 104.1}, |
---|
546 | 'Ta_': {'Mass':180.948,'SL':[ .691, 0],'SA': 20.6}, |
---|
547 | 'Ta_181':{'Mass':180.948,'SL':[ .691, 0],'SA': 20.6}, |
---|
548 | 'W_': {'Mass': 183.85,'SL':[ .4755, 0],'SA': 18.3}, |
---|
549 | 'Re_': {'Mass':186.207,'SL':[ .92, 0],'SA': 89.7}, |
---|
550 | 'Os_': {'Mass': 190.2,'SL':[ 1.07, 0],'SA': 16.0}, |
---|
551 | 'Ir_': {'Mass': 192.22,'SL':[ 1.06, 0],'SA': 425.}, |
---|
552 | 'Pt_': {'Mass': 195.09,'SL':[ .96, 0],'SA': 10.3}, |
---|
553 | 'Au_': {'Mass':196.967,'SL':[ .790, 0],'SA': 98.65}, |
---|
554 | 'Au_197':{'Mass':196.967,'SL':[ .790, 0],'SA': 98.65}, |
---|
555 | 'Hg_': {'Mass': 200.59,'SL':[ 1.266, 0],'SA': 372.3}, |
---|
556 | 'Tl_': {'Mass': 204.37,'SL':[ .8776, 0],'SA': 3.43}, |
---|
557 | 'Pb_': {'Mass': 207.2,'SL':[ .9401, 0],'SA': .171}, |
---|
558 | 'Bi_': {'Mass':208.980,'SL':[ .8532, 0],'SA': .0338}, |
---|
559 | 'Bi_209':{'Mass':208.980,'SL':[ .8532, 0],'SA': .0338}, |
---|
560 | 'Po_209':{'Mass':208.982,'SL':[ .8, 0],'SA': .03}, |
---|
561 | 'At_210':{'Mass': 210.00,'SL':[ .8, 0],'SA': 0}, |
---|
562 | 'Rn_222':{'Mass':222.018,'SL':[ .8, 0],'SA': .72}, |
---|
563 | 'Fr_223':{'Mass': 223.00,'SL':[ .8, 0],'SA': 0}, |
---|
564 | 'Ra_226':{'Mass':226.025,'SL':[ 1.0, 0],'SA': 12.8}, |
---|
565 | 'Ac_227':{'Mass':227.028,'SL':[ .8, 0],'SA': 515.}, |
---|
566 | 'Th_': {'Mass':232.038,'SL':[ 1.031, 0],'SA': 7.37}, |
---|
567 | 'Th_232':{'Mass':232.038,'SL':[ 1.031, 0],'SA': 7.37}, |
---|
568 | 'Pa_': {'Mass':231.036,'SL':[ 0.91, 0],'SA': 200.6}, |
---|
569 | 'Pa_231':{'Mass':231.036,'SL':[ 0.91, 0],'SA': 200.6}, |
---|
570 | 'U_': {'Mass':238.029,'SL':[ .8417, 0],'SA': 7.57}, |
---|
571 | 'U_235': {'Mass':235.044,'SL':[ 1.05, 0],'SA': 680.9}, |
---|
572 | 'U_238': {'Mass':238.051,'SL':[ .8407, 0],'SA': 2.68}, |
---|
573 | 'Np_237':{'Mass':237.048,'SL':[ 1.055, 0],'SA': 175.9}, |
---|
574 | 'Pu_239':{'Mass':239.052,'SL':[ 0, 0], |
---|
575 | 'BW-LS':[ 0.896, 22.68, 1157.0, 296.0, 51.00,0,0,0,0]}, #BW |
---|
576 | 'Pu_240':{'Mass':240.054,'SL':[ 0, 0], |
---|
577 | 'BW-LS':[ 0.874, 516.0, 8591.3, 1056., 16.65,0,0,0,0]}, #BW |
---|
578 | 'Pu_242':{'Mass':242.059,'SL':[ .81, 0],'SA': 18.5}, |
---|
579 | 'Am_243':{'Mass':243.061,'SL':[ .83, 0],'SA': 75.3}, |
---|
580 | 'Cm_244':{'Mass':244.063,'SL':[ .95, 0],'SA': 16.2}, |
---|
581 | 'Bk_247':{'Mass':247.070,'SL':[ .8, 0],'SA': 0}, |
---|
582 | 'Cf_249':{'Mass':249.075,'SL':[ .8, 0],'SA': 0}, |
---|
583 | } |
---|
584 | MagFF = { |
---|
585 | #neutron magnetic form factor coeff: M for j<0> & N for j<2> |
---|
586 | 'Sc':{'M': [ .2512, 90.030, .3290, 39.402, .4235, 14.322, .0000, .000, -.0043], |
---|
587 | 'N' : [ 10.8172, 51.327, 4.7353, 14.847, .6071, 4.218, .0000, .000, .0011, 2.00]}, |
---|
588 | 'Sc+1':{'M':[ .4889, 51.160, .5203, 14.076, -.0286, .179, .0000, .000, .0185], |
---|
589 | 'N':[ 8.5021, 34.285, 3.2116, 10.994, .4244, 3.605, .0000, .000, .0009, 2.00]}, |
---|
590 | 'Sc+3':{'M':[ .5048, 31.404, .5186, 10.990, -.0241, 1.183, .0000, .000, .0000], |
---|
591 | 'N':[ 4.3683, 28.654, 3.7231, 10.823, .6074, 3.668, .0000, .000, .0014, 2.00]}, |
---|
592 | 'Ti':{'M': [ .4657, 33.590, .5490, 9.879, -.0291, .323, .0000, .000, .0123], |
---|
593 | 'N': [ 4.3583, 36.056, 3.8230, 11.133, .6855, 3.469, .0000, .000, .0020, 2.00]}, |
---|
594 | 'Ti+1':{'M':[ .5093, 36.703, .5032, 10.371, -.0263, .311, .0000, .000, .0116], |
---|
595 | 'N':[ 6.1567, 27.275, 2.6833, 8.983, .4070, 3.052, .0000, .000, .0011, 2.00]}, |
---|
596 | 'Ti+2':{'M':[ .5091, 24.976, .5162, 8.757, -.0281, .916, .0000, .000, .0015], |
---|
597 | 'N':[ 4.3107, 18.348, 2.0960, 6.797, .2984, 2.548, .0000, .000, .0007, 2.00]}, |
---|
598 | 'Ti+3':{'M':[ .3571, 22.841, .6688, 8.931, -.0354, .483, .0000, .000, .0099], |
---|
599 | 'N':[ 3.3717, 14.444, 1.8258, 5.713, .2470, 2.265, .0000, .000, .0005, 2.00]}, |
---|
600 | 'V':{'M': [ .4086, 28.811, .6077, 8.544, -.0295, .277, .0000, .000, .0123], |
---|
601 | 'N': [ 3.7600, 21.831, 2.4026, 7.546, .4464, 2.663, .0000, .000, .0017, 2.00]}, |
---|
602 | 'V+1':{'M': [ .4444, 32.648, .5683, 9.097, -.2285, .022, .0000, .000, .2150], |
---|
603 | 'N': [ 4.7474, 23.323, 2.3609, 7.808, .4105, 2.706, .0000, .000, .0014, 2.00]}, |
---|
604 | 'V+2':{'M': [ .4085, 23.853, .6091, 8.246, -.1676, .041, .0000, .000, .1496], |
---|
605 | 'N': [ 3.4386, 16.530, 1.9638, 6.141, .2997, 2.267, .0000, .000, .0009, 2.00]}, |
---|
606 | 'V+3':{'M': [ .3598, 19.336, .6632, 7.617, -.3064, .030, .0000, .000, .2835], |
---|
607 | 'N': [ 2.3005, 14.682, 2.0364, 6.130, .4099, 2.382, .0000, .000, .0014, 2.00]}, |
---|
608 | 'V+4':{'M': [ .3106, 16.816, .7198, 7.049, -.0521, .302, .0000, .000, .0221], |
---|
609 | 'N': [ 1.8377, 12.267, 1.8247, 5.458, .3979, 2.248, .0000, .000, .0012, 2.00]}, |
---|
610 | 'Cr':{'M': [ .1135, 45.199, .3481, 19.493, .5477, 7.354, .0000, .000, -.0092], |
---|
611 | 'N': [ 3.4085, 20.127, 2.1006, 6.802, .4266, 2.394, .0000, .000, .0019, 2.00]}, |
---|
612 | 'Cr+1':{'M':[ -.0977, .047, .4544, 26.005, .5579, 7.489, .0000, .000, .0831], |
---|
613 | 'N':[ 3.7768, 20.346, 2.1028, 6.893, .4010, 2.411, .0000, .000, .0017, 2.00]}, |
---|
614 | 'Cr+2':{'M':[ 1.2024, -.005, .4158, 20.548, .6032, 6.956, .0000, .000,-1.2218], |
---|
615 | 'N':[ 2.6422, 16.060, 1.9198, 6.235, .4446, 2.372, .0000, .000, .0020, 2.00]}, |
---|
616 | 'Cr+3':{'M':[ -.3094, .027, .3680, 17.035, .6559, 6.524, .0000, .000, .2856], |
---|
617 | 'N':[ 1.6262, 15.066, 2.0618, 6.284, .5281, 2.368, .0000, .000, .0023, 2.00]}, |
---|
618 | 'Cr+4':{'M':[ -.2320, .043, .3101, 14.952, .7182, 6.173, .0000, .000, .2042], |
---|
619 | 'N':[ 1.0293, 13.950, 1.9933, 6.059, .5974, 2.346, .0000, .000, .0027, 2.00]}, |
---|
620 | 'Mn':{'M': [ .2438, 24.963, .1472, 15.673, .6189, 6.540, .0000, .000, -.0105], |
---|
621 | 'N': [ 2.6681, 16.060, 1.7561, 5.640, .3675, 2.049, .0000, .000, .0017, 2.00]}, |
---|
622 | 'Mn+1':{'M':[ -.0138, .421, .4231, 24.668, .5905, 6.655, .0000, .000, -.0010], |
---|
623 | 'N':[ 3.2953, 18.695, 1.8792, 6.240, .3927, 2.201, .0000, .000, .0022, 2.00]}, |
---|
624 | 'Mn+2':{'M':[ .4220, 17.684, .5948, 6.005, .0043, -.609, .0000, .000, -.0219], |
---|
625 | 'N':[ 2.0515, 15.556, 1.8841, 6.063, .4787, 2.232, .0000, .000, .0027, 2.00]}, |
---|
626 | 'Mn+3':{'M':[ .4198, 14.283, .6054, 5.469, .9241, -.009, .0000, .000, -.9498], |
---|
627 | 'N':[ 1.2427, 14.997, 1.9567, 6.118, .5732, 2.258, .0000, .000, .0031, 2.00]}, |
---|
628 | 'Mn+4':{'M':[ .3760, 12.566, .6602, 5.133, -.0372, .563, .0000, .000, .0011], |
---|
629 | 'N':[ .7879, 13.886, 1.8717, 5.743, .5981, 2.182, .0000, .000, .0034, 2.00]}, |
---|
630 | 'Fe':{'M': [ .0706, 35.008, .3589, 15.358, .5819, 5.561, .0000, .000, -.0114], |
---|
631 | 'N': [ 1.9405, 18.473, 1.9566, 6.323, .5166, 2.161, .0000, .000, .0036, 2.00]}, |
---|
632 | 'Fe+1':{'M':[ .1251, 34.963, .3629, 15.514, .5223, 5.591, .0000, .000, -.0105], |
---|
633 | 'N':[ 2.6290, 18.660, 1.8704, 6.331, .4690, 2.163, .0000, .000, .0031, 2.00]}, |
---|
634 | 'Fe+2':{'M':[ .0263, 34.960, .3668, 15.943, .6188, 5.594, .0000, .000, -.0119], |
---|
635 | 'N':[ 1.6490, 16.559, 1.9064, 6.133, .5206, 2.137, .0000, .000, .0035, 2.00]}, |
---|
636 | 'Fe+3':{'M':[ .3972, 13.244, .6295, 4.903, -.0314, .350, .0000, .000, .0044], |
---|
637 | 'N':[ 1.3602, 11.998, 1.5188, 5.003, .4705, 1.991, .0000, .000, .0038, 2.00]}, |
---|
638 | 'Fe+4':{'M':[ .3782, 11.380, .6556, 4.592, -.0346, .483, .0000, .000, .0005], |
---|
639 | 'N':[ 1.5582, 8.275, 1.1863, 3.279, .1366, 1.107, .0000, .000, -.0022, 2.00]}, |
---|
640 | 'Co':{'M': [ .4139, 16.162, .6013, 4.780, -.1518, .021, .0000, .000, .1345], |
---|
641 | 'N': [ 1.9678, 14.170, 1.4911, 4.948, .3844, 1.797, .0000, .000, .0027, 2.00]}, |
---|
642 | 'Co+1':{'M':[ .0990, 33.125, .3645, 15.177, .5470, 5.008, .0000, .000, -.0109], |
---|
643 | 'N':[ 2.4097, 16.161, 1.5780, 5.460, .4095, 1.914, .0000, .000, .0031, 2.00]}, |
---|
644 | 'Co+2':{'M':[ .4332, 14.355, .5857, 4.608, -.0382, .134, .0000, .000, .0179], |
---|
645 | 'N':[ 1.9049, 11.644, 1.3159, 4.357, .3146, 1.645, .0000, .000, .0017, 2.00]}, |
---|
646 | 'Co+3':{'M':[ .3902, 12.508, .6324, 4.457, -.1500, .034, .0000, .000, .1272], |
---|
647 | 'N':[ 1.7058, 8.859, 1.1409, 3.309, .1474, 1.090, .0000, .000, -.0025, 2.00]}, |
---|
648 | 'Co+4':{'M':[ .3515, 10.778, .6778, 4.234, -.0389, .241, .0000, .000, .0098], |
---|
649 | 'N':[ 1.3110, 8.025, 1.1551, 3.179, .1608, 1.130, .0000, .000, -.0011, 2.00]}, |
---|
650 | 'Ni':{'M': [ -.0172, 35.739, .3174, 14.269, .7136, 4.566, .0000, .000, -.0143], |
---|
651 | 'N': [ 1.0302, 12.252, 1.4669, 4.745, .4521, 1.744, .0000, .000, .0036, 2.00]}, |
---|
652 | 'Ni+1':{'M':[ .0705, 35.856, .3984, 13.804, .5427, 4.397, .0000, .000, -.0118], |
---|
653 | 'N':[ 2.1040, 14.866, 1.4302, 5.071, .4031, 1.778, .0000, .000, .0034, 2.00]}, |
---|
654 | 'Ni+2':{'M':[ .0163, 35.883, .3916, 13.223, .6052, 4.339, .0000, .000, -.0133], |
---|
655 | 'N':[ 1.7080, 11.016, 1.2147, 4.103, .3150, 1.533, .0000, .000, .0018, 2.00]}, |
---|
656 | 'Ni+3':{'M':[ .0012, 35.000, .3468, 11.987, .6667, 4.252, .0000, .000, -.0148], |
---|
657 | 'N':[ 1.4683, 8.671, .1794, 1.106, 1.1068, 3.257, .0000, .000, -.0023, 2.00]}, |
---|
658 | 'Ni+4':{'M':[ -.0090, 35.861, .2776, 11.790, .7474, 4.201, .0000, .000, -.0163], |
---|
659 | 'N':[ 1.1612, 7.700, 1.0027, 3.263, .2719, 1.378, .0000, .000, .0025, 2.00]}, |
---|
660 | 'Cu':{'M': [ .0909, 34.984, .4088, 11.443, .5128, 3.825, .0000, .000, -.0124], |
---|
661 | 'N': [ 1.9182, 14.490, 1.3329, 4.730, .3842, 1.639, .0000, .000, .0035, 2.00]}, |
---|
662 | 'Cu+1':{'M':[ .0749, 34.966, .4147, 11.764, .5238, 3.850, .0000, .000, -.0127], |
---|
663 | 'N':[ 1.8814, 13.433, 1.2809, 4.545, .3646, 1.602, .0000, .000, .0033, 2.00]}, |
---|
664 | 'Cu+2':{'M':[ .0232, 34.969, .4023, 11.564, .5882, 3.843, .0000, .000, -.0137], |
---|
665 | 'N':[ 1.5189, 10.478, 1.1512, 3.813, .2918, 1.398, .0000, .000, .0017, 2.00]}, |
---|
666 | 'Cu+3':{'M':[ .0031, 34.907, .3582, 10.914, .6531, 3.828, .0000, .000, -.0147], |
---|
667 | 'N':[ 1.2797, 8.450, 1.0315, 3.280, .2401, 1.250, .0000, .000, .0015, 2.00]}, |
---|
668 | 'Cu+4':{'M':[ -.0132, 30.682, .2801, 11.163, .7490, 3.817, .0000, .000, -.0165], |
---|
669 | 'N':[ .9568, 7.448, .9099, 3.396, .3729, 1.494, .0000, .000, .0049, 2.00]}, |
---|
670 | 'Y':{'M': [ .5915, 67.608, 1.5123, 17.900, -1.1130, 14.136, .0000, .000, .0080], |
---|
671 | 'N': [ 14.4084, 44.658, 5.1045, 14.904, -.0535, 3.319, .0000, .000, .0028, 2.00]}, |
---|
672 | 'Zr':{'M': [ .4106, 59.996, 1.0543, 18.648, -.4751, 10.540, .0000, .000, .0106], |
---|
673 | 'N': [ 10.1378, 35.337, 4.7734, 12.545, -.0489, 2.672, .0000, .000, .0036, 2.00]}, |
---|
674 | 'Zr+1':{'M':[ .4532, 59.595, .7834, 21.436, -.2451, 9.036, .0000, .000, .0098], |
---|
675 | 'N':[ 11.8722, 34.920, 4.0502, 12.127, -.0632, 2.828, .0000, .000, .0034, 2.00]}, |
---|
676 | 'Nb':{'M': [ .3946, 49.230, 1.3197, 14.822, -.7269, 9.616, .0000, .000, .0129], |
---|
677 | 'N': [ 7.4796, 33.179, 5.0884, 11.571, -.0281, 1.564, .0000, .000, .0047, 2.00]}, |
---|
678 | 'Nb+1':{'M':[ .4572, 49.918, 1.0274, 15.726, 0.4962, 9.157, .0000, .000, .0118], |
---|
679 | 'N':[ 8.7735, 33.285, 4.6556, 11.605, -.0268, 1.539, .0000, .000, .0044, 2.00]}, |
---|
680 | 'Mo':{'M': [ .1806, 49.057, 1.2306, 14.786, -.4268, 6.987, .0000, .000, .0171], |
---|
681 | 'N': [ 5.1180, 23.422, 4.1809, 9.208, -.0505, 1.743, .0000, .000, .0053, 2.00]}, |
---|
682 | 'Mo+1':{'M':[ .3500, 48.035, 1.0305, 15.060, 0.3929, 7.479, .0000, .000, .0139], |
---|
683 | 'N':[ 7.2367, 28.128, 4.0705, 9.923, -.0317, 1.455, .0000, .000, .0049, 2.00]}, |
---|
684 | 'Tc':{'M': [ .1298, 49.661, 1.1656, 14.131, -.3134, 5.513, .0000, .000, .0195], |
---|
685 | 'N': [ 4.2441, 21.397, 3.9439, 8.375, -.0371, 1.187, .0000, .000, .0066, 2.00]}, |
---|
686 | 'Tc+1':{'M':[ .2674, 48.957, .9569, 15.141, -.2387, 5.458, .0000, .000, .0160], |
---|
687 | 'N':[ 6.4056, 24.824, 3.5400, 8.611, -.0366, 1.485, .0000, .000, .0044, 2.00]}, |
---|
688 | 'Ru':{'M': [ .1069, 49.424, 1.1912, 12.742, -.3176, 4.912, .0000, .000, .0213], |
---|
689 | 'N': [ 3.7445, 18.613, 3.4749, 7.420, -.0363, 1.007, .0000, .000, .0073, 2.00]}, |
---|
690 | 'Ru+1':{'M':[ .4410, 33.309, 1.4775, 9.553, -.9361, 6.722, .0000, .000, .0176], |
---|
691 | 'N':[ 5.2826, 23.683, 3.5813, 8.152, -.0257, .426, .0000, .000, .0131, 2.00]}, |
---|
692 | 'Rh':{'M': [ .0976, 49.882, 1.1601, 11.831, -.2789, 4.127, .0000, .000, .0234], |
---|
693 | 'N': [ 3.3651, 17.344, 3.2121, 6.804, -.0350, .503, .0000, .000, .0146, 2.00]}, |
---|
694 | 'Rh+1':{'M':[ .3342, 29.756, 1.2209, 9.438, -.5755, 5.332, .0000, .000, .0210], |
---|
695 | 'N':[ 4.0260, 18.950, 3.1663, 7.000, -.0296, .486, .0000, .000, .0127, 2.00]}, |
---|
696 | 'Pd':{'M': [ .2003, 29.363, 1.1446, 9.599, -.3689, 4.042, .0000, .000, .0251], |
---|
697 | 'N': [ 3.3105, 14.726, 2.6332, 5.862, -.0437, 1.130, .0000, .000, .0053, 2.00]}, |
---|
698 | 'Pd+1':{'M':[ .5033, 24.504, 1.9982, 6.908, -1.5240, 5.513, .0000, .000, .0213], |
---|
699 | 'N':[ 4.2749, 17.900, 2.7021, 6.354, -.0258, .700, .0000, .000, .0071, 2.00]}, |
---|
700 | 'Ce+2':{'M':[ .2953, 17.685, .2923, 6.733, .4313, 5.383, .0000, .000, -.0194], |
---|
701 | 'N':[ .9809, 18.063, 1.8413, 7.769, .9905, 2.845, .0000, .000, .0120, 2.00]}, |
---|
702 | 'Nd+2':{'M':[ .1645, 25.045, .2522, 11.978, .6012, 4.946, .0000, .000, -.0180], |
---|
703 | 'N':[ 1.4530, 18.340, 1.6196, 7.285, .8752, 2.622, .0000, .000, .0126, 2.00]}, |
---|
704 | 'Nd+3':{'M':[ .0540, 25.029, .3101, 12.102, .6575, 4.722, .0000, .000, -.0216], |
---|
705 | 'N':[ .6751, 18.342, 1.6272, 7.260, .9644, 2.602, .0000, .000, .0150, 2.00]}, |
---|
706 | 'Sm+2':{'M':[ .0909, 25.203, .3037, 11.856, .6250, 4.237, .0000, .000, -.0200], |
---|
707 | 'N':[ 1.0360, 18.425, 1.4769, 7.032, .8810, 2.437, .0000, .000, .0152, 2.00]}, |
---|
708 | 'Sm+3':{'M':[ .0288, 25.207, .2973, 11.831, .6954, 4.212, .0000, .000, -.0213], |
---|
709 | 'N':[ .4707, 18.430, 1.4261, 7.034, .9574, 2.439, .0000, .000, .0182, 2.00]}, |
---|
710 | 'Eu+2':{'M':[ .0755, 25.296, .3001, 11.599, .6438, 4.025, .0000, .000, -.0196], |
---|
711 | 'N':[ .8970, 18.443, 1.3769, 7.005, .9060, 2.421, .0000, .000, .0190, 2.00]}, |
---|
712 | 'Eu+3':{'M':[ .0204, 25.308, .3010, 11.474, .7005, 3.942, .0000, .000, -.0220], |
---|
713 | 'N':[ .3985, 18.451, 1.3307, 6.956, .9603, 2.378, .0000, .000, .0197, 2.00]}, |
---|
714 | 'Gd+2':{'M':[ .0636, 25.382, .3033, 11.212, .6528, 3.788, .0000, .000, -.0199], |
---|
715 | 'N':[ .7756, 18.469, 1.3124, 6.899, .8956, 2.338, .0000, .000, .0199, 2.00]}, |
---|
716 | 'Gd+3':{'M':[ .0186, 25.387, .2895, 11.142, .7135, 3.752, .0000, .000, -.0217], |
---|
717 | 'N':[ .3347, 18.476, 1.2465, 6.877, .9537, 2.318, .0000, .000, .0217, 2.00]}, |
---|
718 | 'Tb+2':{'M':[ .0547, 25.509, .3171, 10.591, .6490, 3.517, .0000, .000, -.0212], |
---|
719 | 'N':[ .6688, 18.491, 1.2487, 6.822, .8888, 2.275, .0000, .000, .0215, 2.00]}, |
---|
720 | 'Tb+3':{'M':[ .0177, 25.510, .2921, 10.577, .7133, 3.512, .0000, .000, -.0231], |
---|
721 | 'N':[ .3347, 18.476, 1.2465, 6.877, .9537, 2.318, .0000, .000, .0217, 2.00]}, |
---|
722 | 'Dy+2':{'M':[ .1308, 18.316, .3118, 7.665, .5795, 3.147, .0000, .000, -.0226], |
---|
723 | 'N':[ .5917, 18.511, 1.1828, 6.747, .8801, 2.214, .0000, .000, .0229, 2.00]}, |
---|
724 | 'Dy+3':{'M':[ .1157, 15.073, .3270, 6.799, .5821, 3.020, .0000, .000, -.0249], |
---|
725 | 'N':[ .2523, 18.517, 1.0914, 6.736, .9345, 2.208, .0000, .000, .0250, 2.00]}, |
---|
726 | 'Ho+2':{'M':[ .0995, 18.176, .3305, 7.856, .5921, 2.980, .0000, .000, -.0230], |
---|
727 | 'N':[ .5094, 18.515, 1.1234, 6.706, .8727, 2.159, .0000, .000, .0242, 2.00]}, |
---|
728 | 'Ho+3':{'M':[ .0566, 18.318, .3365, 7.688, .6317, 2.943, .0000, .000, -.0248], |
---|
729 | 'N':[ .2188, 18.516, 1.0240, 6.707, .9251, 2.161, .0000, .000, .0268, 2.00]}, |
---|
730 | 'Er+2':{'M':[ .1122, 18.122, .3462, 6.911, .5649, 2.761, .0000, .000, -.0235], |
---|
731 | 'N':[ .4693, 18.528, 1.0545, 6.649, .8679, 2.120, .0000, .000, .0261, 2.00]}, |
---|
732 | 'Er+3':{'M':[ .0586, 17.980, .3540, 7.096, .6126, 2.748, .0000, .000, -.0251], |
---|
733 | 'N':[ .1710, 18.534, .9879, 6.625, .9044, 2.100, .0000, .000, .0278, 2.00]}, |
---|
734 | 'Tm+2':{'M':[ .0983, 18.324, .3380, 6.918, .5875, 2.662, .0000, .000, -.0241], |
---|
735 | 'N':[ .4198, 18.542, .9959, 6.600, .8593, 2.082, .0000, .000, .0284, 2.00]}, |
---|
736 | 'Tm+3':{'M':[ .0581, 15.092, .2787, 7.801, .6854, 2.793, .0000, .000, -.0224], |
---|
737 | 'N':[ .1760, 18.542, .9105, 6.579, .8970, 2.062, .0000, .000, .0294, 2.00]}, |
---|
738 | 'Yb+2':{'M':[ .0855, 18.512, .2943, 7.373, .6412, 2.678, .0000, .000, -.0213], |
---|
739 | 'N':[ .3852, 18.550, .9415, 6.551, .8492, 2.043, .0000, .000, .0301, 2.00]}, |
---|
740 | 'Yb+3':{'M':[ .0416, 16.095, .2849, 7.834, .6961, 2.672, .0000, .000, -.0229], |
---|
741 | 'N':[ .1570, 18.555, .8484, 6.540, .8880, 2.037, .0000, .000, .0318, 2.00]}, |
---|
742 | 'U+3':{'M': [ .5058, 23.288, 1.3464, 7.003, -.8724, 4.868, .0000, .000, .0192], |
---|
743 | 'N': [ 4.1582, 16.534, 2.4675, 5.952, -.0252, .765, .0000, .000, .0057, 2.00]}, |
---|
744 | 'U+4':{'M': [ .3291, 23.548, 1.0836, 8.454, -.4340, 4.120, .0000, .000, .0214], |
---|
745 | 'N': [ 3.7449, 13.894, 2.6453, 4.863, -.5218, 3.192, .0000, .000, .0009, 2.00]}, |
---|
746 | 'U+5':{'M': [ .3650, 19.804, 3.2199, 6.282, -2.6077, 5.301, .0000, .000, .0233], |
---|
747 | 'N': [ 3.0724, 12.546, 2.3076, 5.231, -.0644, 1.474, .0000, .000, .0035, 2.00]}, |
---|
748 | 'Np+3':{'M':[ .5157, 20.865, 2.2784, 5.893, -1.8163, 4.846, .0000, .000, .0211], |
---|
749 | 'N':[ 3.7170, 15.133, 2.3216, 5.503, -.0275, .800, .0000, .000, .0052, 2.00]}, |
---|
750 | 'Np+4':{'M':[ .4206, 19.805, 2.8004, 5.978, -2.2436, 4.985, .0000, .000, .0228], |
---|
751 | 'N':[ 2.9203, 14.646, 2.5979, 5.559, -.0301, .367, .0000, .000, .0141, 2.00]}, |
---|
752 | 'Np+5':{'M':[ .3692, 18.190, 3.1510, 5.850, -2.5446, 4.916, .0000, .000, .0248], |
---|
753 | 'N':[ 2.3308, 13.654, 2.7219, 5.494, -.1357, .049, .0000, .000, .1224, 2.00]}, |
---|
754 | 'Np+6':{'M':[ .2929, 17.561, 3.4866, 5.785, -2.8066, 4.871, .0000, .000, .0267], |
---|
755 | 'N':[ 1.8245, 13.180, 2.8508, 5.407, -.1579, .044, .0000, .000, .1438, 2.00]}, |
---|
756 | 'Pu+3':{'M':[ .3840, 16.679, 3.1049, 5.421, -2.5148, 4.551, .0000, .000, .0263], |
---|
757 | 'N':[ 2.0885, 12.871, 2.5961, 5.190, -.1465, .039, .0000, .000, .1343, 2.00]}, |
---|
758 | 'Pu+4':{'M':[ .4934, 16.836, 1.6394, 5.638, -1.1581, 4.140, .0000, .000, .0248], |
---|
759 | 'N':[ 2.7244, 12.926, 2.3387, 5.163, -.1300, .046, .0000, .000, .1177, 2.00]}, |
---|
760 | 'Pu+5':{'M':[ .3888, 16.559, 2.0362, 5.657, -1.4515, 4.255, .0000, .000, .0267], |
---|
761 | 'N':[ 2.1409, 12.832, 2.5664, 5.132, -.1338, .046, .0000, .000, .1210, 2.00]}, |
---|
762 | 'Pu+6':{'M':[ .3172, 16.051, 3.4654, 5.351, -2.8102, 4.513, .0000, .000, .0281], |
---|
763 | 'N':[ 1.7262, 12.324, 2.6652, 5.066, -.1695, .041, .0000, .000, .1550, 2.00]}, |
---|
764 | 'Am+2':{'M':[ .4743, 21.776, 1.5800, 5.690, -1.0779, 4.145, .0000, .000, .0218], |
---|
765 | 'N':[ 3.5237, 15.955, 2.2855, 5.195, -.0142, .585, .0000, .000, .0033, 2.00]}, |
---|
766 | 'Am+3':{'M':[ .4239, 19.574, 1.4573, 5.872, -.9052, 3.968, .0000, .000, .0238], |
---|
767 | 'N':[ 2.8622, 14.733, 2.4099, 5.144, -.1326, .031, .0000, .000, .1233, 2.00]}, |
---|
768 | 'Am+4':{'M':[ .3737, 17.862, 1.3521, 6.043, -.7514, 3.720, .0000, .000, .0258], |
---|
769 | 'N':[ 2.4141, 12.948, 2.3687, 4.945, -.2490, .022, .0000, .000, .2371, 2.00]}, |
---|
770 | 'Am+5':{'M':[ .2956, 17.372, 1.4525, 6.073, -.7755, 3.662, .0000, .000, .0277], |
---|
771 | 'N':[ 2.0109, 12.053, 2.4155, 4.836, -.2264, .027, .0000, .000, .2128, 2.00]}, |
---|
772 | 'Am+6':{'M':[ .2302, 16.953, 1.4864, 6.116, -.7457, 3.543, .0000, .000, .0294], |
---|
773 | 'N':[ 1.6778, 11.337, 2.4531, 4.725, -.2043, .034, .0000, .000, .1892, 2.00]}, |
---|
774 | 'Am+7':{'M':[ .3601, 12.730, 1.9640, 5.120, -1.3560, 3.714, .0000, .000, .0316], |
---|
775 | 'N':[ 1.8845, 9.161, 2.0746, 4.042, -.1318, 1.723, .0000, .000, .0020, 2.00]}, |
---|
776 | } |
---|