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source: trunk/atmdata.py @ 5055

Last change on this file since 5055 was 5055, checked in by vondreele, 2 years ago
Add 'Va' to blen table - already had 'Va_'
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
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1	'''
2	atmdata: Table of atomic data
3	---------------------------------
4
5	The entries here are:
6
7	XrayFF: a dict of form factor coefficients
8
9	AtmSize: atom Sizes, bond radii, angle radii, H-bond radii
10
11	AtmBlens: atom masses & neutron scattering length (b,b'), sig(incoh) @ 1A
12
13	MagFF: neutron magnetic form factor coeff: M for j<0> & N for j<2>
14
15	Sources:
16
17	Exponential scattering factor curve coeficients, Cromer and
18	Waber(1971) Int. Tables Vol. IV. Delta f' and delta f" terms calcd via
19	D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.
20	Atomic weights from CRC 56th Edition
21
22	Neutron scattering lengths & abs. cross sections from
23	H. Rauch & W. Waschowski, Neutron Data Booklet, 2003. X-ray
24	<j0> & <j2> coeff. from Intl. Tables for Cryst, Vol. C
25	5-d <j0> & <j2> from Kobayashi K, Nagao T, Ito M.
26	Acta Crystallogr A67, 473-480 (2011)
27
28	Neutron anomalous coeff (LS) from fitting Lynn & Seeger, At. Data & Nuc. Data Tables, 44, 191-207(1990)
29
30	O2- x-ray scattering factor from Tokonami (1965) Acta Cryst 19, 486
31
32	At wts from 14th ed Nuclides & Isotopes, 1989 GE Co.
33
34	'''
35	XrayFF = {
36	#form factor coefficients
37	'H': {'Z':1,'fa':[ .493002, .322912, .140191, .040810],'fb':[ 10.5109, 26.1257, 3.14236, 57.7997],'fc': .003038},
38	'H-1': {'Z':1,'fa':[0.897661, 0.565616, .415815, .116973],'fb':[ 53.1368, 15.187, 186.576, 3.56709],'fc': .002389},
39	'D': {'Z':1,'fa':[ .493002, .322912, .140191, .040810],'fb':[ 10.5109, 26.1257, 3.14236, 57.7997],'fc': .003038},
40	'D-1': {'Z':1,'fa':[0.897661, 0.565616, .415815, .116973],'fb':[ 53.1368, 15.187, 186.576, 3.56709],'fc': .002389},
41	'T': {'Z':1,'fa':[ .493002, .322912, .140191, .040810],'fb':[ 10.5109, 26.1257, 3.14236, 57.7997],'fc': .003038},
42	'T-1': {'Z':1,'fa':[0.897661, 0.565616, .415815, .116973],'fb':[ 53.1368, 15.187, 186.576, 3.56709],'fc': .002389},
43	'He': {'Z':2,'fa':[ 0.8734, 0.6309, 0.3112, 0.178],'fb':[ 9.1037, 3.3568, 22.9276, 0.9821],'fc': 0.0064},
44	'Li': {'Z':3,'fa':[ 1.1282, 0.7508, 0.6175, 0.4653],'fb':[ 3.9546, 1.0524, 85.3905, 168.261],'fc': 0.0377},
45	'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},
46	'Be': {'Z':4,'fa':[ 1.5919, 1.1278, 0.5391, 0.7029],'fb':[ 43.6427, 1.8623, 103.483, 0.542],'fc': 0.0385},
47	'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},
48	'B': {'Z':5,'fa':[ 2.0545, 1.3326, 1.0979, 0.7068],'fb':[ 23.2185, 1.021, 60.3498, 0.1403],'fc': 0.1932},
49	'C': {'Z':6,'fa':[ 2.31, 1.02, 1.5886, 0.865],'fb':[ 20.8439, 10.2075, 0.5687, 51.6512],'fc': 0.2156},
50	# 'CV': {'Z':6,'fa':[ 2.26069, 1.56165, 1.05075, 0.839259],'fb':[ 22.6907, 0.656665, 9.75618, 55.5949],'fc': 0.286977},
51	'N': {'Z':7,'fa':[ 12.2126, 3.1322, 2.0125, 1.1663],'fb':[ 0.0057, 9.8933, 28.9975, 0.5826],'fc': -11.529},
52	'O': {'Z':8,'fa':[ 3.0485, 2.2868, 1.5463, 0.867],'fb':[ 13.2771, 5.7011, 0.3239, 32.9089],'fc': 0.2508},
53	'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},
54	'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},
55	'F': {'Z':9,'fa':[ 3.5392, 2.6412, 1.517, 1.0243],'fb':[ 10.2825, 4.2944, 0.2615, 26.1476],'fc': 0.2776},
56	'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},
57	'Ne': {'Z':10,'fa':[ 3.9553, 3.1125, 1.4546, 1.1251],'fb':[ 8.4042, 3.4262, 0.2306, 21.7184],'fc': 0.3515},
58	'Na': {'Z':11,'fa':[ 4.7626, 3.1736, 1.2674, 1.1128],'fb':[ 3.285, 8.8422, 0.3136, 129.424],'fc': 0.676},
59	'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},
60	'Mg': {'Z':12,'fa':[ 5.4204, 2.1735, 1.2269, 2.3073],'fb':[ 2.8275, 79.2611, 0.3808, 7.1937],'fc': 0.8584},
61	'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},
62	'Al': {'Z':13,'fa':[ 6.4202, 1.9002, 1.5936, 1.9646],'fb':[ 3.0387, 0.7426, 31.5472, 85.0886],'fc': 1.1151},
63	'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},
64	'Si': {'Z':14,'fa':[ 6.2915, 3.0353, 1.9891, 1.541],'fb':[ 2.4386, 32.3337, 0.6785, 81.6937],'fc': 1.1407},
65	'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},
66	# 'SiV': {'Z':14,'fa':[ 5.66269, 3.07164, 2.62446, 1.3932],'fb':[ 2.6652, 38.6634, 0.916946, 93.5458],'fc': 1.24707},
67	'P': {'Z':15,'fa':[ 6.4345, 4.1791, 1.78, 1.4908],'fb':[ 1.9067, 27.157, 0.526, 68.1645],'fc': 1.1149},
68	'S': {'Z':16,'fa':[ 6.9053, 5.2034, 1.4379, 1.5863],'fb':[ 1.4679, 22.2151, 0.2536, 56.172],'fc': 0.8669},
69	'Cl': {'Z':17,'fa':[ 11.4604, 7.1964, 6.2556, 1.6455],'fb':[ 0.0104, 1.1662, 18.5194, 47.7784],'fc': -9.5574},
70	'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},
71	'Ar': {'Z':18,'fa':[ 7.4845, 6.7723, 0.6539, 1.6442],'fb':[ 0.9072, 14.8407, 43.8983, 33.3929],'fc': 1.4445},
72	'K': {'Z':19,'fa':[ 8.2186, 7.4398, 1.0519, 0.8659],'fb':[ 12.7949, 0.7748, 213.187, 41.6841],'fc': 1.4228},
73	'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},
74	'Ca': {'Z':20,'fa':[ 8.6266, 7.3873, 1.5899, 1.0211],'fb':[ 10.4421, 0.6599, 85.7484, 178.437],'fc': 1.3751},
75	'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},
76	'Sc': {'Z':21,'fa':[ 9.189, 7.3679, 1.6409, 1.468],'fb':[ 9.0213, 0.5729, 136.108, 51.3531],'fc': 1.3329},
77	'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},
78	'Ti': {'Z':22,'fa':[ 9.7595, 7.3558, 1.6991, 1.9021],'fb':[ 7.8508, 0.5, 35.6338, 116.105],'fc': 1.2807},
79	'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},
80	'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},
81	'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},
82	'V': {'Z':23,'fa':[ 10.2971, 7.3511, 2.0703, 2.0571],'fb':[ 6.8657, 0.4385, 26.8938, 102.478],'fc': 1.2199},
83	'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},
84	'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},
85	'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},
86	'Cr': {'Z':24,'fa':[ 10.6406, 7.3537, 3.324, 1.4922],'fb':[ 6.1038, 0.392, 20.2626, 98.7399],'fc': 1.1832},
87	'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},
88	'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},
89	'Mn': {'Z':25,'fa':[ 11.2819, 7.3573, 3.0193, 2.2441],'fb':[ 5.3409, 0.3432, 17.8674, 83.7543],'fc': 1.0896},
90	'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},
91	'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},
92	'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},
93	'Fe': {'Z':26,'fa':[ 11.7695, 7.3573, 3.5222, 2.3045],'fb':[ 4.7611, 0.3072, 15.3535, 76.8805],'fc': 1.0369},
94	'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},
95	'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},
96	'Co': {'Z':27,'fa':[ 12.2841, 7.3409, 4.0034, 2.3488],'fb':[ 4.2791, 0.2784, 13.5359, 71.1692],'fc': 1.0118},
97	'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},
98	'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},
99	'Ni': {'Z':28,'fa':[ 12.8376, 7.292, 4.4438, 2.38],'fb':[ 3.8785, 0.2565, 12.1763, 66.3421],'fc': 1.0341},
100	'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},
101	'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},
102	'Cu': {'Z':29,'fa':[ 13.338, 7.1676, 5.6158, 1.6735],'fb':[ 3.5828, 0.247, 11.3966, 64.8126],'fc': 1.191},
103	'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},
104	'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},
105	'Zn': {'Z':30,'fa':[ 14.0743, 7.0318, 5.1652, 2.41],'fb':[ 3.2655, 0.2333, 10.3163, 58.7097],'fc': 1.3041},
106	'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},
107	'Ga': {'Z':31,'fa':[ 15.2354, 6.7006, 4.3591, 2.9623],'fb':[ 3.0669, 0.2412, 10.7805, 61.4135],'fc': 1.7189},
108	'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},
109	'Ge': {'Z':32,'fa':[ 16.0816, 6.3747, 3.7068, 3.683],'fb':[ 2.8509, 0.2516, 11.4468, 54.7625],'fc': 2.1313},
110	'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},
111	'As': {'Z':33,'fa':[ 16.6723, 6.0701, 3.4313, 4.2779],'fb':[ 2.6345, 0.2647, 12.9479, 47.7972],'fc': 2.531},
112	'Se': {'Z':34,'fa':[ 17.0006, 5.8196, 3.9731, 4.3543],'fb':[ 2.4098, 0.2726, 15.2372, 43.8163],'fc': 2.8409},
113	'Br': {'Z':35,'fa':[ 17.1789, 5.2358, 5.6377, 3.9851],'fb':[ 2.1723, 16.5796, 0.2609, 41.4328],'fc': 2.9557},
114	'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},
115	'Kr': {'Z':36,'fa':[ 17.3555, 6.7286, 5.5493, 3.5375],'fb':[ 1.9384, 16.5623, 0.2261, 39.3972],'fc': 2.825},
116	'Rb': {'Z':37,'fa':[ 17.1784, 9.6435, 5.1399, 1.5292],'fb':[ 1.7888, 17.3151, 0.2748, 164.934],'fc': 3.4873},
117	'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},
118	'Sr': {'Z':38,'fa':[ 17.5663, 9.8184, 5.422, 2.6694],'fb':[ 1.5564, 14.0988, 0.1664, 132.376],'fc': 2.5064},
119	'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},
120	'Y': {'Z':39,'fa':[ 17.776, 10.2946, 5.72629, 3.26588],'fb':[ 1.4029, 12.8006, 0.125599, 104.354],'fc': 1.91213},
121	'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},
122	'Zr': {'Z':40,'fa':[ 17.8765, 10.948, 5.41732, 3.65721],'fb':[ 1.27618, 11.916, 0.117622, 87.6627],'fc': 2.06929},
123	'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},
124	'Nb': {'Z':41,'fa':[ 17.6142, 12.0144, 4.04183, 3.53346],'fb':[ 1.18865, 11.766, 0.204785, 69.7957],'fc': 3.75591},
125	'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},
126	'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},
127	'Mo': {'Z':42,'fa':[ 3.7025, 17.2356, 12.8876, 3.7429],'fb':[ 0.2772, 1.0958, 11.004, 61.6584],'fc': 4.3875},
128	'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},
129	'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},
130	'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},
131	'Tc': {'Z':43,'fa':[ 19.1301, 11.0948, 4.64901, 2.71263],'fb':[ 0.864132, 8.14487, 21.5707, 86.8472],'fc': 5.40428},
132	'Ru': {'Z':44,'fa':[ 19.2674, 12.9182, 4.86337, 1.56756],'fb':[ 0.80852, 8.43467, 24.7997, 94.2928],'fc': 5.37874},
133	'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},
134	'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},
135	'Rh': {'Z':45,'fa':[ 19.2957, 14.3501, 4.73425, 1.28918],'fb':[ 0.751536, 8.21758, 25.8749, 98.6062],'fc': 5.328},
136	'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},
137	'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},
138	'Pd': {'Z':46,'fa':[ 19.3319, 15.5017, 5.29537, 0.605844],'fb':[ 0.698655, 7.98929, 25.2052, 76.8986],'fc': 5.26593},
139	'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},
140	'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},
141	'Ag': {'Z':47,'fa':[ 19.2808, 16.6885, 4.8045, 1.0463],'fb':[ 0.6446, 7.4726, 24.6605, 99.8156],'fc': 5.179},
142	'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},
143	'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},
144	'Cd': {'Z':48,'fa':[ 19.2214, 17.6444, 4.461, 1.6029],'fb':[ 0.5946, 6.9089, 24.7008, 87.4825],'fc': 5.0694},
145	'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},
146	'In': {'Z':49,'fa':[ 19.1624, 18.5596, 4.2948, 2.0396],'fb':[ 0.5476, 6.3776, 25.8499, 92.8029],'fc': 4.9391},
147	'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},
148	'Sn': {'Z':50,'fa':[ 19.1889, 19.1005, 4.4585, 2.4663],'fb':[ 5.8303, 0.5031, 26.8909, 83.9571],'fc': 4.7821},
149	'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},
150	'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},
151	'Sb': {'Z':51,'fa':[ 19.6418, 19.0455, 5.0371, 2.6827],'fb':[ 5.3034, 0.4607, 27.9074, 75.2825],'fc': 4.5909},
152	'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},
153	'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},
154	'Te': {'Z':52,'fa':[ 19.9644, 19.0138, 6.14487, 2.5239],'fb':[ 4.81742, 0.420885, 28.5284, 70.8403],'fc': 4.352},
155	'I': {'Z':53,'fa':[ 20.1472, 18.9949, 7.5138, 2.2735],'fb':[ 4.347, 0.3814, 27.766, 66.8776],'fc': 4.0712},
156	'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},
157	'Xe': {'Z':54,'fa':[ 20.2933, 19.0298, 8.9767, 1.99],'fb':[ 3.9282, 0.344, 26.4659, 64.2658],'fc': 3.7118},
158	'Cs': {'Z':55,'fa':[ 20.3892, 19.1062, 10.662, 1.4953],'fb':[ 3.569, 0.3107, 24.3879, 213.904],'fc': 3.3352},
159	'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},
160	'Ba': {'Z':56,'fa':[ 20.3361, 19.297, 10.888, 2.6959],'fb':[ 3.216, 0.2756, 20.2073, 167.202],'fc': 2.7731},
161	'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},
162	'La': {'Z':57,'fa':[ 20.578, 19.599, 11.3727, 3.28719],'fb':[ 2.94817, 0.244475, 18.7726, 133.124],'fc': 2.14678},
163	'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},
164	'Ce': {'Z':58,'fa':[ 21.1671, 19.7695, 11.8513, 3.33049],'fb':[ 2.81219, 0.226836, 17.6083, 127.113],'fc': 1.86264},
165	'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},
166	'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},
167	'Pr': {'Z':59,'fa': [22.044, 19.6697, 12.3856, 2.82428],'fb':[ 2.77393, 0.222087, 16.7669, 143.644],'fc': 2.0583},
168	'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},
169	'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},
170	'Nd': {'Z':60,'fa':[ 22.6845, 19.6847, 12.774, 2.85137],'fb':[ 2.66248, 0.210628, 15.885, 137.903],'fc': 1.98486},
171	'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},
172	'Pm': {'Z':61,'fa':[ 23.3405, 19.6095, 13.1235, 2.87516],'fb':[ 2.5627, 0.202088, 15.1009, 132.721],'fc': 2.02876},
173	'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},
174	'Sm': {'Z':62,'fa':[ 24.0042, 19.4258, 13.4396, 2.89604],'fb':[ 2.47274, 0.196451, 14.3996, 128.007],'fc': 2.20963},
175	'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},
176	'Eu': {'Z':63,'fa':[ 24.6274, 19.0886, 13.7603, 2.9227],'fb':[ 2.3879, 0.1942, 13.7546, 123.174],'fc': 2.5745},
177	'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},
178	'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},
179	'Gd': {'Z':64,'fa':[ 25.0709, 19.0798, 13.8518, 3.54545],'fb':[ 2.25341, 0.181951, 12.9331, 101.398],'fc': 2.4196},
180	'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},
181	'Tb': {'Z':65,'fa':[ 25.8976, 18.2185, 14.3167, 2.95354],'fb':[ 2.24256, 0.196143, 12.6648, 115.362],'fc': 3.58324},
182	'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},
183	'Dy': {'Z':66,'fa':[ 26.507, 17.6383, 14.5596, 2.96577],'fb':[ 2.1802, 0.202172, 12.1899, 111.874],'fc': 4.29728},
184	'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},
185	'Ho': {'Z':67,'fa':[ 26.9049, 17.294, 14.5583, 3.63837],'fb':[ 2.07051, 0.19794, 11.4407, 92.6566],'fc': 4.56796},
186	'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},
187	'Er': {'Z':68,'fa':[ 27.6563, 16.4285, 14.9779, 2.98233],'fb':[ 2.07356, 0.223545, 11.3604, 105.703],'fc': 5.92046},
188	'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},
189	'Tm': {'Z':69,'fa':[ 28.1819, 15.8851, 15.1542, 2.98706],'fb':[ 2.02859, 0.238849, 10.9975, 102.961],'fc': 6.75621},
190	'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},
191	'Yb': {'Z':70,'fa':[ 28.6641, 15.4345, 15.3087, 2.98963],'fb':[ 1.9889, 0.257119, 10.6647, 100.417],'fc': 7.56672},
192	'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},
193	'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},
194	'Lu': {'Z':71,'fa':[ 28.9476, 15.2208, 15.1, 3.71601],'fb':[ 1.90182, 9.98519, 0.261033, 84.3298],'fc': 7.97628},
195	'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},
196	'Hf': {'Z':72,'fa':[ 29.144, 15.1726, 14.7586, 4.30013],'fb':[ 1.83262, 9.5999, 0.275116, 72.029],'fc': 8.58154},
197	'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},
198	'Ta': {'Z':73,'fa':[ 29.2024, 15.2293, 14.5135, 4.76492],'fb':[ 1.77333, 9.37046, 0.295977, 63.3644],'fc': 9.24354},
199	'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},
200	'W': {'Z':74,'fa':[ 29.0818, 15.43, 14.4327, 5.11982],'fb':[ 1.72029, 9.2259, 0.321703, 57.056],'fc': 9.8875},
201	'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},
202	'Re': {'Z':75,'fa':[ 28.7621, 15.7189, 14.5564, 5.44174],'fb':[ 1.67191, 9.09227, 0.3505, 52.0861],'fc': 10.472},
203	'Os': {'Z':76,'fa':[ 28.1894, 16.155, 14.9305, 5.67589],'fb':[ 1.62903, 8.97948, 0.382661, 48.1647],'fc': 11.0005},
204	'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},
205	'Ir': {'Z':77,'fa':[ 27.3049, 16.7296, 15.6115, 5.83377],'fb':[ 1.59279, 8.86553, 0.417916, 45.0011],'fc': 11.4722},
206	'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},
207	'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},
208	'Pt': {'Z':78,'fa':[ 27.0059, 17.7639, 15.7131, 5.7837],'fb':[ 1.51293, 8.81174, 0.424593, 38.6103],'fc': 11.6883},
209	'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},
210	'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},
211	'Au': {'Z':79,'fa':[ 16.8819, 18.5913, 25.5582, 5.86],'fb':[ 0.4611, 8.6216, 1.4826, 36.3956],'fc': 12.0658},
212	'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},
213	'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},
214	'Hg': {'Z':80,'fa':[ 20.6809, 19.0417, 21.6575, 5.9676],'fb':[ 0.545, 8.4484, 1.5729, 38.3246],'fc': 12.6089},
215	'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},
216	'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},
217	'Tl': {'Z':81,'fa':[ 27.5446, 19.1584, 15.538, 5.52593],'fb':[ 0.65515, 8.70751, 1.96347, 45.8149],'fc': 13.1746},
218	'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},
219	'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},
220	'Pb': {'Z':82,'fa':[ 31.0617, 13.0637, 18.442, 5.9696],'fb':[ 0.6902, 2.3576, 8.618, 47.2579],'fc': 13.4118},
221	'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},
222	'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},
223	'Bi': {'Z':83,'fa':[ 33.3689, 12.951, 16.5877, 6.4692],'fb':[ 0.704, 2.9238, 8.7937, 48.0093],'fc': 13.5782},
224	'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},
225	'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},
226	'Po': {'Z':84,'fa':[ 34.6726, 15.4733, 13.1138, 7.02588],'fb':[ 0.700999, 3.55078, 9.55642, 47.0045],'fc': 13.677},
227	'At': {'Z':85,'fa':[ 35.3163, 19.0211, 9.49887, 7.42518],'fb':[ 0.68587, 3.97458, 11.3824, 45.4715],'fc': 13.7108},
228	'Rn': {'Z':86,'fa':[ 35.5631, 21.2816, 8.0037, 7.4433],'fb':[ 0.6631, 4.0691, 14.0422, 44.2473],'fc': 13.6905},
229	'Fr': {'Z':87,'fa':[ 35.9299, 23.0547, 12.1439, 2.11253],'fb':[ 0.646453, 4.17619, 23.1052, 150.645],'fc': 13.7247},
230	'Ra': {'Z':88,'fa':[ 35.763, 22.9064, 12.4739, 3.21097],'fb':[ 0.616341, 3.87135, 19.9887, 142.325],'fc': 13.6211},
231	'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},
232	'Ac': {'Z':89,'fa':[ 35.6597, 23.1032, 12.5977, 4.08655],'fb':[ 0.589092, 3.65155, 18.599, 117.02],'fc': 13.5266},
233	'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},
234	'Th': {'Z':90,'fa':[ 35.5645, 23.4219, 12.7473, 4.80703],'fb':[ 0.563359, 3.46204, 17.8309, 99.1722],'fc': 13.4314},
235	'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},
236	'Pa': {'Z':91,'fa':[ 35.8847, 23.2948, 14.1891, 4.17287],'fb':[ 0.547751, 3.41519, 16.9235, 105.251],'fc': 13.4287},
237	'U': {'Z':92,'fa':[ 36.0228, 23.4128, 14.9491, 4.188],'fb':[ 0.5293, 3.3253, 16.0927, 100.613],'fc': 13.3966},
238	'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},
239	'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},
240	'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},
241	'Np': {'Z':93,'fa':[ 36.1874, 23.5964, 15.6402, 4.1855],'fb':[ 0.511929, 3.25396, 15.3622, 97.4908],'fc': 13.3573},
242	'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},
243	'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},
244	'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 },
245	'Pu': {'Z':94,'fa':[ 36.5254, 23.8083, 16.7707, 3.47947],'fb':[ 0.499384, 3.26371, 14.9455, 105.98],'fc': 13.3812},
246	'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},
247	'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},
248	'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},
249	'Am': {'Z':95,'fa':[ 36.6706, 24.0992, 17.3415, 3.49331],'fb':[ 0.483629, 3.20647, 14.3136, 102.273],'fc': 13.3592},
250	'Cm': {'Z':96,'fa':[ 36.6488, 24.4096, 17.399, 4.21665],'fb':[ 0.465154, 3.08997, 13.4346, 88.4834],'fc': 13.2887},
251	'Bk': {'Z':97,'fa':[ 36.7881, 24.7736, 17.8919, 4.23284],'fb':[ 0.451018, 3.04619, 12.8946, 86.003],'fc': 13.2754},
252	'Cf': {'Z':98,'fa':[ 36.9185, 25.1995, 18.3317, 4.24391],'fb':[ 0.437533, 3.00775, 12.4044, 83.7881],'fc': 13.2674},
253	'Va': {'Z':0, 'fa':[ 0.0, 0.0, 0.0, 0.0,],'fb':[ 0.0, 0.0, 0.0, 0.0],'fc':[ 0.0],}
254	}
255	# atom Sizes, bond radii, angle radii, H-bond radii
256	AtmSize = {
257	'H': [0.98, 0.78, 1.20, 0],
258	'D': [0.98, 0.78, 1.20, 0],
259	'T': [0.98, 0.78, 1.20, 0],
260	'He':[1.45, 1.25, 1.40, 0],
261	'Li':[1.76, 1.56, 1.82, 0],
262	'Be':[1.33, 1.13, 1.70, 0],
263	'B': [1.18, 0.98, 2.08, 0],
264	'C': [1.12, 0.92, 1.95, 0],
265	'N': [1.08, 0.88, 1.85, 1.30],
266	'O': [1.09, 0.89, 1.70, 1.40],
267	'F': [1.30, 1.10, 1.73, 0],
268	'Ne':[1.50, 1.30, 1.54, 0],
269	'Na':[2.10, 1.91, 2.27, 0],
270	'Mg':[1.80, 1.60, 1.73, 0],
271	'Al':[1.60, 1.43, 2.05, 0],
272	'Si':[1.52, 1.32, 2.10, 0],
273	'P': [1.48, 1.28, 2.08, 0],
274	'S': [1.47, 1.27, 2.00, 0],
275	'Cl':[1.70, 1.50, 1.97, 0],
276	'Ar':[2.00, 1.80, 1.88, 0],
277	'K': [2.58, 2.38, 2.75, 0],
278	'Ca':[2.17, 1.97, 1.97, 0],
279	'Sc':[1.84, 1.64, 1.70, 0],
280	'Ti':[1.66, 1.46, 1.70, 0],
281	'V': [1.55, 1.35, 1.70, 0],
282	'Cr':[1.56, 1.36, 1.70, 0],
283	'Mn':[1.54, 1.30, 1.70, 0],
284	'Fe':[1.47, 1.27, 1.70, 0],
285	'Co':[1.45, 1.25, 1.70, 0],
286	'Ni':[1.45, 1.25, 1.63, 0],
287	'Cu':[1.48, 1.28, 1.40, 0],
288	'Zn':[1.59, 1.39, 1.39, 0],
289	'Ga':[1.61, 1.41, 1.87, 0],
290	'Ge':[1.57, 1.37, 1.70, 0],
291	'As':[1.59, 1.39, 1.85, 0],
292	'Se':[1.60, 1.40, 1.90, 0],
293	'Br':[1.80, 1.60, 2.10, 0],
294	'Kr':[2.10, 1.90, 2.02, 0],
295	'Rb':[2.75, 2.55, 1.70, 0],
296	'Sr':[2.35, 2.15, 1.70, 0],
297	'Y': [2.00, 1.80, 1.70, 0],
298	'Zr':[1.80, 1.60, 1.70, 0],
299	'Nb':[1.67, 1.47, 1.70, 0],
300	'Mo':[1.60, 1.40, 1.70, 0],
301	'Tc':[1.56, 1.36, 1.70, 0],
302	'Ru':[1.54, 1.34, 1.70, 0],
303	'Rh':[1.54, 1.34, 1.70, 0],
304	'Pd':[1.58, 1.38, 1.63, 0],
305	'Ag':[1.64, 1.44, 1.72, 0],
306	'Cd':[1.77, 1.57, 1.58, 0],
307	'In':[1.86, 1.66, 1.93, 0],
308	'Sn':[1.82, 1.62, 2.17, 0],
309	'Sb':[1.79, 1.59, 2.20, 0],
310	'Te':[1.80, 1.60, 2.06, 0],
311	'I': [1.90, 1.70, 2.15, 0],
312	'Xe':[2.30, 2.10, 2.16, 0],
313	'Cs':[2.93, 2.73, 1.70, 0],
314	'Ba':[2.44, 2.24, 1.70, 0],
315	'La':[2.08, 1.88, 1.70, 0],
316	'Ce':[2.02, 1.82, 1.70, 0],
317	'Pr':[2.03, 1.83, 1.70, 0],
318	'Nd':[2.02, 1.82, 1.70, 0],
319	'Pm':[2.01, 1.81, 1.70, 0],
320	'Sm':[2.00, 1.80, 1.70, 0],
321	'Eu':[2.24, 2.04, 1.70, 0],
322	'Gd':[2.00, 1.80, 1.70, 0],
323	'Tb':[1.98, 1.78, 1.70, 0],
324	'Dy':[1.97, 1.77, 1.70, 0],
325	'Ho':[1.98, 1.78, 1.70, 0],
326	'Er':[1.96, 1.76, 1.70, 0],
327	'Tm':[1.95, 1.75, 1.70, 0],
328	'Yb':[2.10, 1.90, 1.70, 0],
329	'Lu':[1.93, 1.73, 1.70, 0],
330	'Hf':[1.78, 1.58, 1.70, 0],
331	'Ta':[1.67, 1.47, 1.70, 0],
332	'W': [1.61, 1.41, 1.70, 0],
333	'Re':[1.58, 1.38, 1.70, 0],
334	'Os':[1.55, 1.35, 1.70, 0],
335	'Ir':[1.56, 1.36, 1.70, 0],
336	'Pt':[1.59, 1.39, 1.72, 0],
337	'Au':[1.64, 1.44, 1.66, 0],
338	'Hg':[1.77, 1.57, 1.55, 0],
339	'Tl':[1.92, 1.72, 1.96, 0],
340	'Pb':[1.95, 1.75, 2.02, 0],
341	'Bi':[1.90, 1.70, 1.70, 0],
342	'Po':[1.96, 1.76, 1.70, 0],
343	'At':[2.00, 1.80, 1.70, 0],
344	'Rn':[2.40, 2.20, 1.70, 0],
345	'Fr':[3.00, 2.80, 1.70, 0],
346	'Ra':[2.46, 2.26, 1.70, 0],
347	'Ac':[2.09, 1.88, 1.70, 0],
348	'Th':[2.00, 1.80, 1.70, 0],
349	'Pa':[1.83, 1.63, 1.70, 0],
350	'U': [1.76, 1.56, 1.86, 0],
351	'Np':[1.80, 1.60, 1.70, 0],
352	'Pu':[1.84, 1.64, 1.70, 0],
353	'Am':[2.01, 1.81, 1.70, 0],
354	'Cm':[2.20, 2.00, 1.70, 0],
355	'Bk':[2.20, 2.00, 1.70, 0],
356	'Cf':[2.20, 2.00, 1.70, 0],
357	'Va':[0.50, 0.50, 0.50, 0],
358	}
359	# Bond valence coefficients for X-O, X-F & X-Cl Taken from Brese and O'Keefe, Acta Cryst B, 47, 192-197 (1991).
360	BVSoxid = {
361	'Ac':['Ac+3',],
362	'Ag':['Ag+1',],
363	'Al':['Al+3',],
364	'Am':['Am+3',],
365	'As':['As+5','As+3','As-3',],
366	'Au':['Au+3',],
367	'B' :['B+3',],
368	'Ba':['Ba+2',],
369	'Be':['Be+2',],
370	'Bi':['Bi+5','Bi+3',],
371	'Bk':['Bk+3',],
372	'Br':['Br-1','Br+7',],
373	'C' :['C+4',],
374	'Ca':['Ca+2',],
375	'Cd':['Cd+2',],
376	'Ce':['Ce+4','Ce+3',],
377	'Cf':['Cf+3',],
378	'Cl':['Cl-1','Cl+7',],
379	'Cm':['Cm+3',],
380	'Co':['Co+2','Co+3',],
381	'Cr':['Cr+2','Cr+3','Cr+6',],
382	'Cs':['Cs+1',],
383	'Cu':['Cu+1','Cu+2',],
384	'Dy':['Dy+3',],
385	'Er':['Er+3',],
386	'Eu':['Eu+2','Eu+3',],
387	'F' :['F-1',],
388	'Fe':['Fe+2','Fe+3',],
389	'Ga':['Ga+3',],
390	'Gd':['Gd+3',],
391	'Ge':['Ge+4',],
392	'H' :['H+1','H-1',],
393	'D' :['D+1','D-1',],
394	'Hf':['Hf+4',],
395	'Hg':['Hg+1','Hg+2',],
396	'Ho':['Ho+3',],
397	'I' :['I-1','I+5','I+7',],
398	'In':['In+3',],
399	'Ir':['Ir+5',],
400	'K' :['K+1',],
401	'La':['La+3',],
402	'Li':['Li+1',],
403	'Lu':['Lu+3',],
404	'Mg':['Mg+2',],
405	'Mn':['Mn+2','Mn+3','Mn+4','Mn+7',],
406	'Mo':['Mo+6',],
407	'N' :['N+5','N+3','N-3',],
408	'Na':['Na+1',],
409	'Nb':['Nb+5',],
410	'Nd':['Nd+3',],
411	'Ni':['Ni+2',],
412	'O' :['O-2',],
413	'Os':['Os+4',],
414	'P' :['P+5','P-3',],
415	'Pb':['Pb+2','Pb+4',],
416	'Pd':['Pd+2',],
417	'Pr':['Pr+3',],
418	'Pt':['Pt+2','Pt+4',],
419	'Pu':['Pu+3',],
420	'Rb':['Rb+1',],
421	'Re':['Re+7',],
422	'Rh':['Rh+3',],
423	'Ru':['Ru+4',],
424	'S' :['S+6','S+4','S-2',],
425	'Sb':['Sb+3','Sb+5',],
426	'Sc':['Sc+3',],
427	'Se':['Se+6','Se+4','Se-2',],
428	'Si':['Si+4',],
429	'Sm':['Sm+3',],
430	'Sn':['Sn+2','Sn+4',],
431	'Sr':['Sr+2',],
432	'Ta':['Ta+5',],
433	'Tb':['Tb+3',],
434	'Te':['Te+6','Te+4','Te-2',],
435	'Th':['Th+4',],
436	'Ti':['Ti+4','Ti+3',],
437	'Tl':['Tl+3','Tl+5',],
438	'Tm':['Tm+3',],
439	'U' :['U+4','U+6',],
440	'V': ['V+5','V+4','V+3',],
441	'Va':['Va',], #vacancy
442	'W' :['W+6',],
443	'Y' :['Y+3',],
444	'Yb':['Yb+3',],
445	'Zn':['Zn+2',],
446	'Zr':['Zr+4'],
447	}
448	BVScoeff = {
449	'Ac+3':[ 2.24, 2.13, 2.63],
450	'Ag+1':[ 1.805, 1.80, 2.09],
451	'Al+3':[ 1.651, 1.545, 2.03],
452	'Am+3':[ 2.11, 2.00, 2.48],
453	'As+3':[ 1.789, 1.70, 2.16],
454	'As+5':[ 1.767, 1.62, 2.14],
455	'Au+3':[ 1.833, 1.81, 2.17],
456	'B+3':[ 1.371, 1.31, 1.74],
457	'Ba+2':[ 2.29, 2.19, 2.69],
458	'Be+2':[ 1.381, 1.28, 1.76],
459	'Bi+3':[ 2.09, 1.99, 2.48],
460	'Bi+5':[ 2.06, 1.97, 2.44],
461	'Bk+3':[ 2.08, 1.96, 2.46],
462	'Br+7':[ 1.81, 1.72, 2.19],
463	'C+4':[ 1.39, 1.32, 1.76],
464	'Ca+2':[ 1.967, 1.842, 2.37],
465	'Cd+2':[ 1.904, 1.811, 2.23],
466	'Ce+3':[ 2.151, 2.036, 2.52],
467	'Ce+4':[ 2.028, 1.995, 2.41],
468	'Cf+3':[ 2.07, 1.95, 2.45],
469	'Cl+7':[ 1.632, 1.55, 2.00],
470	'Cm+3':[ 2.23, 2.12, 2.62],
471	'Co+2':[ 1.692, 1.64, 2.01],
472	'Co+3':[ 1.70, 1.62, 2.05],
473	'Cr+2':[ 1.73, 1.67, 2.09],
474	'Cr+3':[ 1.724, 1.64, 2.08],
475	'Cr+6':[ 1.794, 1.74, 2.12],
476	'Cs+1':[ 2.42, 2.33, 2.79],
477	'Cu+1':[ 1.593, 1.60, 1.85],
478	'Cu+2':[ 1.679, 1.60, 2.00],
479	'Dy+3':[ 2.036, 1.922, 2.41],
480	'Er+3':[ 2.01, 1.906, 2.39],
481	'Eu+2':[ 2.147, 2.04, 2.53],
482	'Eu+3':[ 2.076, 1.961, 2.455],
483	'Fe+2':[ 1.734, 1.65, 2.06],
484	'Fe+3':[ 1.759, 1.67, 2.09],
485	'Ga+3':[ 1.73, 1.62, 2.07],
486	'Gd+3':[ 2.065, 1.95, 2.445],
487	'Ge+4':[ 1.748, 1.66, 2.14],
488	'H+1':[ 0.95, 0.92, 1.28],
489	'Hf+4':[ 1.923, 1.85, 2.30],
490	'Hg+1':[ 1.90, 1.81, 2.28],
491	'Hg+2':[ 1.93, 1.90, 2.25],
492	'Ho+3':[ 2.023, 1.908, 2.401],
493	'I+5':[ 2.00, 1.90, 2.38],
494	'I+7':[ 1.93, 1.83, 2.31],
495	'In+3':[ 1.902, 1.79, 2.28],
496	'Ir+5':[ 1.916, 1.82, 2.30],
497	'K+1':[ 2.13, 1.99, 2.52],
498	'La+3':[ 2.172, 2.057, 2.545],
499	'Li+1':[ 1.466, 1.36, 1.91],
500	'Lu+3':[ 1.971, 1.876, 2.361],
501	'Mg+2':[ 1.693, 1.581, 2.08],
502	'Mn+2':[ 1.79, 1.698, 2.13],
503	'Mn+3':[ 1.76, 1.66, 2.14],
504	'Mn+4':[ 1.753, 1.71, 2.13],
505	'Mn+7':[ 1.79, 1.72, 2.17],
506	'Mo+6':[ 1.907, 1.81, 2.28],
507	'N+3':[ 1.361, 1.37, 1.75],
508	'N+5':[ 1.432, 1.36, 1.8],
509	'Na+1':[ 1.8, 1.677, 2.15],
510	'Nb+5':[ 1.911, 1.87, 2.27],
511	'Nd+3':[ 2.117, 2.008, 2.492],
512	'Ni+2':[ 1.654, 1.599, 2.02],
513	'Os+4':[ 1.811, 1.72, 2.19],
514	'P+5':[ 1.604, 1.521, 1.99],
515	'Pb+2':[ 2.112, 2.03, 2.53],
516	'Pb+4':[ 2.042, 1.94, 2.43],
517	'Pd+2':[ 1.792, 1.74, 2.05],
518	'Pr+3':[ 2.135, 2.022, 2.5],
519	'Pt+2':[ 1.768, 1.68, 2.05],
520	'Pt+4':[ 1.879, 1.759, 2.17],
521	'Pu+3':[ 2.11, 2.0, 2.48],
522	'Rb+1':[ 2.26, 2.16, 2.65],
523	'Re+7':[ 1.97, 1.86, 2.23],
524	'Rh+3':[ 1.791, 1.71, 2.17],
525	'Ru+4':[ 1.834, 1.74, 2.21],
526	'S+4':[ 1.644, 1.6, 2.02],
527	'S+6':[ 1.624, 1.56, 2.03],
528	'Sb+3':[ 1.973, 1.9, 2.35],
529	'Sb+5':[ 1.942, 1.8, 2.3],
530	'Sc+3':[ 1.849, 1.76, 2.23],
531	'Se+4':[ 1.811, 1.73, 2.22],
532	'Se+6':[ 1.788, 1.69, 2.16],
533	'Si+4':[ 1.624, 1.58, 2.03],
534	'Sm+3':[ 2.088, 1.977, 2.466],
535	'Sn+2':[ 1.984, 1.925, 2.36],
536	'Sn+4':[ 1.905, 1.84, 2.28],
537	'Sr+2':[ 2.118, 2.019, 2.51],
538	'Ta+5':[ 1.92, 1.88, 2.3],
539	'Tb+3':[ 2.049, 1.936, 2.427],
540	'Te+4':[ 1.977, 1.87, 2.37],
541	'Te+6':[ 1.917, 1.82, 2.3],
542	'Th+4':[ 2.167, 2.07, 2.55],
543	'Ti+3':[ 1.791, 1.723, 2.17],
544	'Ti+4':[ 1.815, 1.76, 2.19],
545	'Tl+1':[ 2.172, 2.15, 2.56],
546	'Tl+3':[ 2.003, 1.88, 2.32],
547	'Tm+3':[ 2.0, 1.842, 2.38],
548	'U+4':[ 2.112, 2.034, 2.48],
549	'U+6':[ 2.075, 1.966, 2.46],
550	'V+3':[ 1.743, 1.702, 2.19],
551	'V+4':[ 1.784, 1.7, 2.16],
552	'V+5':[ 1.803, 1.71, 2.16],
553	'W+6':[ 1.921, 1.83, 2.27],
554	'Y+3':[ 2.014, 1.904, 2.4],
555	'Yb+3':[ 1.985, 1.875, 2.371],
556	'Zn+2':[ 1.704, 1.62, 2.01],
557	'Zr+4':[ 1.937, 1.854, 2.33],
558	}
559	#for X-Br-1 I-1 S-2 Se-2 Te-2 N-3 P-3 As-3 H-1 D-1
560	BVSnotOFCl = {
561	'Ag':[ 2.22, 2.38, 2.15, 2.26, 2.51, 1.85, 2.22, 2.30, 1.50, 1.50],
562	'Al':[ 2.20, 2.41, 2.13, 2.27, 2.48, 1.79, 2.24, 2.32, 1.45, 1.45],
563	'As':[ 2.32, 2.54, 2.26, 2.39, 2.61, 1.93, 2.34, 2.41, 1.56, 1.56],
564	'Au':[ 2.12, 2.34, 2.03, 2.18, 2.41, 1.72, 2.14, 2.22, 1.37, 1.37],
565	'B' :[ 1.88, 2.10, 1.82, 1.95, 2.20, 1.47, 1.88, 1.97, 1.14, 1.14],
566	'Ba':[ 2.88, 3.13, 2.77, 2.88, 3.08, 2.47, 2.88, 2.96, 2.22, 2.22],
567	'Be':[ 1.90, 2.10, 1.83, 1.97, 2.21, 1.50, 1.95, 2.00, 1.11, 1.11],
568	'Bi':[ 2.62, 2.84, 2.55, 2.72, 2.87, 2.24, 2.63, 2.72, 1.97, 1.97],
569	'C': [ 1.90, 2.12, 1.82, 1.97, 2.21, 1.47, 1.89, 1.99, 1.10, 1.10],
570	'Ca':[ 2.49, 2.72, 2.45, 2.56, 2.76, 2.14, 2.55, 2.62, 1.83, 1.83],
571	'Cd':[ 2.35, 2.57, 2.29, 2.40, 2.59, 1.96, 2.34, 2.43, 1.66, 1.66],
572	'Ce':[ 2.69, 2.92, 2.62, 2.74, 2.92, 2.34, 2.70, 2.78, 2.04, 2.04],
573	'Co':[ 2.18, 2.37, 2.06, 2.24, 2.46, 1.84, 2.21, 2.28, 1.44, 1.44],
574	'Cr':[ 2.26, 2.45, 2.18, 2.29, 2.52, 1.85, 2.27, 2.34, 1.52, 1.52],
575	'Cs':[ 2.95, 3.18, 2.89, 2.98, 3.16, 2.53, 2.93, 3.04, 2.44, 2.44],
576	'Cu':[ 1.99, 2.16, 1.86, 2.02, 2.27, 1.61, 1.97, 2.08, 1.21, 1.21],
577	'Dy':[ 2.56, 2.77, 2.47, 2.61, 2.80, 2.18, 2.57, 2.64, 1.89, 1.89],
578	'Er':[ 2.54, 2.75, 2.46, 2.59, 2.78, 2.16, 2.55, 2.63, 1.86, 1.86],
579	'Eu':[ 2.61, 2.83, 2.53, 2.66, 2.85, 2.24, 2.62, 2.70, 1.95, 1.95],
580	'Fe':[ 2.26, 2.47, 2.16, 2.28, 2.53, 1.86, 2.27, 2.35, 1.53, 1.53],
581	'Ga':[ 2.24, 2.45, 2.17, 2.30, 2.54, 1.84, 2.26, 2.34, 1.51, 1.51],
582	'Gd':[ 2.60, 2.82, 2.53, 2.65, 2.84, 2.22, 2.61, 2.68, 1.93, 1.93],
583	'Ge':[ 2.30, 2.50, 2.22, 2.35, 2.56, 1.88, 2.32, 2.43, 1.55, 1.55],
584	'H': [ 1.42, 1.61, 1.35, 1.48, 1.78, 1.03, 1.48, 1.52, 0.74, 0.74],
585	'Hf':[ 2.47, 2.68, 2.39, 2.52, 2.72, 2.09, 2.48, 2.56, 1.78, 1.78],
586	'Hg':[ 2.40, 2.59, 2.32, 2.47, 2.61, 2.02, 2.42, 2.50, 1.71, 1.71],
587	'Ho':[ 2.55, 2.77, 2.48, 2.61, 2.80, 2.18, 2.56, 2.64, 1.88, 1.88],
588	'In':[ 2.41, 2.63, 2.36, 2.47, 2.69, 2.03, 2.43, 2.51, 1.72, 1.72],
589	'Ir':[ 2.45, 2.66, 2.38, 2.51, 2.71, 2.06, 2.46, 2.54, 1.76, 1.76],
590	'K': [ 2.66, 2.88, 2.59, 2.72, 2.93, 2.26, 2.64, 2.83, 2.10, 2.10],
591	'La':[ 2.72, 2.93, 2.64, 2.74, 2.94, 2.34, 2.73, 2.80, 2.06, 2.06],
592	'Li':[ 2.02, 2.22, 1.94, 2.09, 2.30, 1.61, 2.04, 2.11, 1.31, 1.31],
593	'Lu':[ 2.50, 2.72, 2.43, 2.56, 2.75, 2.11, 2.51, 2.59, 1.82, 1.82],
594	'Mg':[ 2.28, 2.46, 2.18, 2.32, 2.53, 1.85, 2.29, 2.38, 1.53, 1.53],
595	'Mn':[ 2.26, 2.49, 2.20, 2.32, 2.55, 1.87, 2.24, 2.36, 1.55, 1.55],
596	'Mo':[ 2.43, 2.64, 2.35, 2.49, 2.69, 2.04, 2.44, 2.52, 1.73, 1.73],
597	'Na':[ 2.33, 2.56, 2.28, 2.41, 2.64, 1.93, 2.36, 2.53, 1.68, 1.68],
598	'Nb':[ 2.45, 2.68, 2.37, 2.51, 2.70, 2.06, 2.46, 2.54, 1.75, 1.75],
599	'Nd':[ 2.66, 2.87, 2.59, 2.71, 2.89, 2.30, 2.66, 2.74, 2.00, 2.00],
600	'Ni':[ 2.16, 2.34, 2.04, 2.14, 2.43, 1.75, 2.17, 2.24, 1.40, 1.40],
601	'P': [ 2.15, 2.40, 2.11, 2.26, 2.44, 1.73, 2.19, 2.25, 1.41, 1.41],
602	'Pb':[ 2.64, 2.78, 2.55, 2.67, 2.84, 2.22, 2.64, 2.72, 1.97, 1.97],
603	'Pd':[ 2.19, 2.38, 2.10, 2.22, 2.48, 1.81, 2.22, 2.30, 1.47, 1.47],
604	'Pr':[ 2.67, 2.89, 2.60, 2.72, 2.90, 2.30, 2.68, 2.75, 2.02, 2.02],
605	'Pt':[ 2.18, 2.37, 2.08, 2.19, 2.45, 1.77, 2.19, 2.26, 1.40, 1.40],
606	'Rb':[ 2.78, 3.01, 2.70, 2.81, 3.00, 2.37, 2.76, 2.87, 2.26, 2.26],
607	'Re':[ 2.45, 2.61, 2.37, 2.50, 2.70, 2.06, 2.46, 2.54, 1.75, 1.75],
608	'Rh':[ 2.25, 2.48, 2.15, 2.33, 2.55, 1.88, 2.29, 2.37, 1.55, 1.55],
609	'Ru':[ 2.26, 2.48, 2.16, 2.33, 2.54, 1.88, 2.29, 2.36, 1.61, 1.61],
610	'S': [ 2.17, 2.36, 2.07, 2.21, 2.45, 1.74, 2.15, 2.25, 1.38, 1.38],
611	'Sb':[ 2.50, 2.72, 2.45, 2.57, 2.78, 2.12, 2.52, 2.60, 1.77, 1.77],
612	'Sc':[ 2.38, 2.59, 2.32, 2.44, 2.64, 1.98, 2.40, 2.48, 1.68, 1.68],
613	'Se':[ 2.33, 2.54, 2.25, 2.36, 2.55, 1.93, 2.34, 2.42, 1.54, 1.54],
614	'Si':[ 2.20, 2.41, 2.13, 2.26, 2.49, 1.77, 2.23, 2.31, 1.47, 1.47],
615	'Sm':[ 2.62, 2.84, 2.55, 2.67, 2.86, 2.24, 2.63, 2.70, 1.96, 1.96],
616	'Sn':[ 2.55, 2.76, 2.45, 2.59, 2.76, 2.14, 2.45, 2.62, 1.85, 1.85],
617	'Sr':[ 2.68, 2.88, 2.59, 2.72, 2.87, 2.23, 2.67, 2.76, 2.01, 2.01],
618	'Ta':[ 2.45, 2.66, 2.39, 2.51, 2.70, 2.01, 2.47, 2.55, 1.76, 1.76],
619	'Tb':[ 2.58, 2.80, 2.51, 2.63, 2.82, 2.20, 2.59, 2.66, 1.91, 1.91],
620	'Te':[ 2.53, 2.76, 2.45, 2.53, 2.76, 2.12, 2.52, 2.60, 1.83, 1.83],
621	'Th':[ 2.71, 2.93, 2.64, 2.76, 2.94, 2.34, 2.73, 2.80, 2.07, 2.07],
622	'Ti':[ 2.32, 2.54, 2.24, 2.38, 2.60, 1.93, 2.36, 2.42, 1.61, 1.61],
623	'Tl':[ 2.70, 2.91, 2.63, 2.70, 2.93, 2.29, 2.71, 2.79, 2.05, 2.05],
624	'Tm':[ 2.53, 2.74, 2.45, 2.58, 2.77, 2.14, 2.53, 2.62, 1.85, 1.85],
625	'U': [ 2.63, 2.84, 2.56, 2.70, 2.86, 2.24, 2.64, 2.72, 1.97, 1.97],
626	'V': [ 2.30, 2.51, 2.23, 2.33, 2.57, 1.86, 2.31, 2.39, 1.58, 1.58],
627	'W': [ 2.45, 2.66, 2.39, 2.51, 2.71, 2.06, 2.46, 2.54, 1.76, 1.76],
628	'Y': [ 2.55, 2.77, 2.48, 2.61, 2.80, 2.17, 2.57, 2.64, 1.86, 1.86],
629	'Yb':[ 2.51, 2.72, 2.43, 2.56, 2.76, 2.12, 2.53, 2.59, 1.82, 1.82],
630	'Zn':[ 2.15, 2.36, 2.09, 2.22, 2.45, 1.77, 2.15, 2.24, 1.42, 1.42],
631	'Zr':[ 2.48, 2.69, 2.41, 2.53, 2.67, 2.11, 2.52, 2.57, 1.79, 1.79],
632	}
633	AtmBlens = {
634	# atom masses & neutron scattering length (b,b'), sig(incoh) @ 1A
635	'H_': {'Mass': 1.008,'SL':[ -.3741, 0],'SA': 20.6},
636	'H_1': {'Mass': 1.008,'SL':[ -.3742, 0],'SA': 20.6},
637	'H_2': {'Mass': 2.014,'SL':[ .6674, 0],'SA': .00052},
638	'H_3': {'Mass': 3.016,'SL':[ .4792, 0],'SA': 0.0},
639	'D_': {'Mass': 2.014,'SL':[ .6674, 0],'SA': .00052},
640	'D_2': {'Mass': 2.014,'SL':[ .6674, 0],'SA': .00052},
641	'T_': {'Mass': 3.016,'SL':[ .4792, 0],'SA': 0.0},
642	'T_3': {'Mass': 3.016,'SL':[ .4792, 0],'SA': 0.0},
643	'He_': {'Mass': 4.003,'SL':[ .326, 0],'SA': .0075},
644	'He_3': {'Mass': 3.016,'SL':[ .574, -.1483],'SA': 5333.},
645	'He_4': {'Mass': 4.003,'SL':[ .326, 0],'SA': 0.0},
646	'Li_': {'Mass': 6.941,'SL':[ -.190, 0],'SA': 70.5},
647	'Li_6': {'Mass': 6.015,'SL':[ .200, -.0261],'SA': 940.},
648	'Li_7': {'Mass': 7.016,'SL':[ -.222, 0],'SA': .0454},
649	'Be_': {'Mass': 9.012,'SL':[ .779, 0],'SA': .0076},
650	'B_': {'Mass': 10.81,'SL':[ .53, -.0213],'SA': 767.},
651	'B_10': {'Mass': 10.013,'SL':[ -0.02, -.1066],'SA': 3835.},
652	'B_11': {'Mass': 11.009,'SL':[ .665, 0],'SA': .0055},
653	'C_': {'Mass': 12.011,'SL':[ .6648, 0],'SA': .0035},
654	'C_12': {'Mass': 12.000,'SL':[ .6654, 0],'SA': .00353},
655	'C_13': {'Mass': 13.003,'SL':[ .619, 0],'SA': .00137},
656	'N_': {'Mass': 14.007,'SL':[ .936, 0],'SA': 1.90},
657	'N_14': {'Mass': 14.003,'SL':[ .937, 0],'SA': 1.91},
658	'N_15': {'Mass': 15.000,'SL':[ .644, 0],'SA': .00002},
659	'O_': {'Mass': 15.999,'SL':[ .5805, 0],'SA': .00019},
660	'O_16': {'Mass': 15.995,'SL':[ .5805, 0],'SA': .00010},
661	'O_17': {'Mass': 16.999,'SL':[ .56, 0],'SA': .236},
662	'O_18': {'Mass': 17.999,'SL':[ .584, 0],'SA': .00016},
663	'F_': {'Mass': 18.998,'SL':[ .5654, 0],'SA': .0096},
664	'F_19': {'Mass': 18.998,'SL':[ .5654, 0],'SA': .0096},
665	'Ne_': {'Mass': 20.179,'SL':[ .46, 0],'SA': .039},
666	'Ne_20': {'Mass': 19.992,'SL':[ .4631, 0],'SA': .036},
667	'Ne_21': {'Mass': 20.994,'SL':[ .666, 0],'SA': .67},
668	'Ne_22': {'Mass': 21.991,'SL':[ .387, 0],'SA': .046},
669	'Na_': {'Mass': 22.990,'SL':[ .363, 0],'SA': .530},
670	'Na_23': {'Mass': 22.990,'SL':[ .363, 0],'SA': .530},
671	'Mg_': {'Mass': 24.305,'SL':[ .5375, 0],'SA': .063},
672	'Mg_24': {'Mass': 23.985,'SL':[ .549, 0],'SA': .050},
673	'Mg_25': {'Mass': 24.986,'SL':[ .362, 0],'SA': .19},
674	'Mg_26': {'Mass': 25.983,'SL':[ .489, 0],'SA': .0382},
675	'Al_': {'Mass': 26.982,'SL':[ .3449, 0],'SA': .231},
676	'Al_27': {'Mass': 26.982,'SL':[ .3449, 0],'SA': .231},
677	'Si_': {'Mass': 28.086,'SL':[ .41507, 0],'SA': .171},
678	'Si_28': {'Mass': 27.977,'SL':[ .4107, 0],'SA': .177},
679	'Si_29': {'Mass': 28.976,'SL':[ .47, 0],'SA': .101},
680	'Si_30': {'Mass': 29.974,'SL':[ .458, 0],'SA': .107},
681	'P_': {'Mass': 30.974,'SL':[ .513, 0],'SA': .172},
682	'P_31': {'Mass': 30.974,'SL':[ .513, 0],'SA': .172},
683	'S_': {'Mass': 32.06,'SL':[ .2847, 0],'SA': .53},
684	'S_32': {'Mass': 31.972,'SL':[ .2804, 0],'SA': .54},
685	'S_33': {'Mass': 32.971,'SL':[ .474, 0],'SA': .54},
686	'S_34': {'Mass': 33.968,'SL':[ .348, 0],'SA': .227},
687	'Cl_': {'Mass': 35.453,'SL':[ .9579, 0],'SA': 33.5},
688	'Cl_35': {'Mass': 34.969,'SL':[ 1.17, 0],'SA': 44.1},
689	'Cl_37': {'Mass': 36.966,'SL':[ .308, 0],'SA': .433},
690	'Ar_': {'Mass': 39.948,'SL':[ .1909, 0],'SA': .675},
691	'Ar_36': {'Mass': 35.968,'SL':[ 2.49, 0],'SA': 5.2},
692	'Ar_40': {'Mass': 39.962,'SL':[ .17, 0],'SA': .660},
693	'K_': {'Mass': 39.098,'SL':[ .367, 0],'SA': 2.1},
694	'K_39': {'Mass': 38.964,'SL':[ .379, 0],'SA': 2.1},
695	'K_41': {'Mass': 40.962,'SL':[ .269, 0],'SA': 1.46},
696	'Ca_': {'Mass': 40.08,'SL':[ .47, 0],'SA': .43},
697	'Ca_40': {'Mass': 39.962,'SL':[ .478, 0],'SA': .41},
698	'Ca_44': {'Mass': 43.955,'SL':[ .142, 0],'SA': .88},
699	'Sc_': {'Mass': 44.956,'SL':[ 1.21, 0],'SA': 27.5},
700	'Sc_45': {'Mass': 44.956,'SL':[ 1.21, 0],'SA': 27.5},
701	'Ti_': {'Mass': 47.90,'SL':[ -.3370, 0],'SA': 6.09},
702	'Ti_46': {'Mass': 45.953,'SL':[ .472, 0],'SA': .59},
703	'Ti_47': {'Mass': 46.952,'SL':[ .353, 0],'SA': 1.7},
704	'Ti_48': {'Mass': 47.948,'SL':[ -.586, 0],'SA': 7.84},
705	'Ti_49': {'Mass': 48.948,'SL':[ .098, 0],'SA': 2.2},
706	'Ti_50': {'Mass': 49.945,'SL':[ .588, 0],'SA': .179},
707	'V_': {'Mass': 50.942,'SL':[ -.0443, 0],'SA': 5.08},
708	'V_51': {'Mass': 50.944,'SL':[ -.0402, 0],'SA': 4.9},
709	'Cr_': {'Mass': 51.996,'SL':[ .3635, 0],'SA': 3.05},
710	'Cr_50': {'Mass': 49.946,'SL':[ -.45, 0],'SA': 15.8},
711	'Cr_52': {'Mass': 51.941,'SL':[ .4914, 0],'SA': .76},
712	'Cr_53': {'Mass': 52.941,'SL':[ -.42, 0],'SA': 18.1},
713	'Cr_54': {'Mass': 53.939,'SL':[ .455, 0],'SA': .36},
714	'Mn_': {'Mass': 54.938,'SL':[ -.375, 0],'SA': 13.3},
715	'Mn_55': {'Mass': 54.938,'SL':[ -.375, 0],'SA': 13.3},
716	'Fe_': {'Mass': 55.847,'SL':[ .945, 0],'SA': 2.56},
717	'Fe_54': {'Mass': 53.940,'SL':[ .42, 0],'SA': 2.25},
718	'Fe_56': {'Mass': 55.935,'SL':[ 1.01, 0],'SA': 2.59},
719	'Fe_57': {'Mass': 56.935,'SL':[ .23, 0],'SA': 2.48},
720	'Fe_58': {'Mass': 57.933,'SL':[ 1.5, 0],'SA': 1.28},
721	'Co_': {'Mass': 58.933,'SL':[ .249, 0],'SA': 37.18},
722	'Co_59': {'Mass': 58.933,'SL':[ .249, 0],'SA': 37.18},
723	'Ni_': {'Mass': 58.70,'SL':[ 1.03, 0],'SA': 4.49},
724	'Ni_58': {'Mass': 57.935,'SL':[ 1.44, 0],'SA': 4.6},
725	'Ni_60': {'Mass': 58.931,'SL':[ .28, 0],'SA': 2.9},
726	'Ni_61': {'Mass': 60.931,'SL':[ .76, 0],'SA': 2.5},
727	'Ni_62': {'Mass': 61.928,'SL':[ -.87, 0],'SA': 14.5},
728	'Ni_64': {'Mass': 63.928,'SL':[ -.037, 0],'SA': 1.52},
729	'Cu_': {'Mass': 63.546,'SL':[ .7718, 0],'SA': 3.78},
730	'Cu_63': {'Mass': 62.930,'SL':[ .6477, 0],'SA': 4.50},
731	'Cu_65': {'Mass': 64.928,'SL':[ 1.020, 0],'SA': 2.17},
732	'Zn_': {'Mass': 65.38,'SL':[ .568, 0],'SA': 1.11},
733	'Zn_64': {'Mass': 63.929,'SL':[ .523, 0],'SA': .93},
734	'Zn_66': {'Mass': 65.926,'SL':[ .598, 0],'SA': .62},
735	'Zn_67': {'Mass': 65.927,'SL':[ .758, 0],'SA': 6.8},
736	'Zn_68': {'Mass': 67.925,'SL':[ .604, 0],'SA': 1.1},
737	'Ga_': {'Mass': 69.72,'SL':[ .7288, 0],'SA': 2.75},
738	'Ge_': {'Mass': 72.59,'SL':[ .8185, 0],'SA': 2.20},
739	'As_': {'Mass': 74.922,'SL':[ .658, 0],'SA': 4.5},
740	'As_75': {'Mass': 74.922,'SL':[ .658, 0],'SA': 4.5},
741	'Se_': {'Mass': 78.96,'SL':[ .797, 0],'SA': 11.7},
742	'Br_': {'Mass': 79.904,'SL':[ .679, 0],'SA': 6.9},
743	'Br_79': {'Mass': 78.918,'SL':[ .679, 0],'SA': 11.0},
744	'Br_81': {'Mass': 80.916,'SL':[ .678, 0],'SA': 2.7},
745	'Kr_': {'Mass': 83.80,'SL':[ .781, 0],'SA': 25.0},
746	'Rb_': {'Mass': 85.468,'SL':[ .708, 0],'SA': .38},
747	'Sr_': {'Mass': 87.62,'SL':[ .702, 0],'SA': 1.28},
748	'Y_': {'Mass': 88.907,'SL':[ .775, 0],'SA': 1.28},
749	'Y_89 ': {'Mass': 88.907,'SL':[ .775, 0],'SA': 1.28},
750	'Zr_': {'Mass': 91.22,'SL':[ .716, 0],'SA': .185},
751	'Nb_': {'Mass': 92.906,'SL':[ .7054, 0],'SA': 1.15},
752	'Nb_93': {'Mass': 92.906,'SL':[ .7054, 0],'SA': 1.15},
753	'Mo_': {'Mass': 95.94,'SL':[ .6715, 0],'SA': 2.48},
754	'Tc_99': {'Mass': 99.0,'SL':[ .68, 0],'SA': 20.0},
755	'Ru_': {'Mass': 101.07,'SL':[ .702, 0],'SA': 2.56},
756	'Rh_': {'Mass':102.906,'SL':[ 0, 0],
757	'BW-LS':[ 0.59, 78.92, 6155.6, 1257., 78.0,0,0,0,0]}, #BW
758	'Rh_103':{'Mass':102.906,'SL':[ 0, 0],
759	'BW-LS':[ 0.59, 78.92, 6155.6, 1257., 78.0,0,0,0,0]}, #BW
760	'Pd_': {'Mass': 106.4,'SL':[ .591, 0],'SA': 6.9},
761	'Ag_': {'Mass':107.868,'SL':[ .5922, 0],'SA': 63.3},
762	'Cd_': {'Mass': 112.41,'SL':[ 0, 0],
763	'BW-LS':[ .483, -.070, 2520.,0,0,0,0,0,0]},
764	'Cd_112':{'Mass':111.903,'SL':[ .634, 0],'SA': 2.2},
765	'Cd_113':{'Mass':112.904,'SL':[ 0, 0],
766	'BW-LS':[ 0.625, 267.0, 15218., 177.6, 57.0,0,0,0,0]}, #BW
767	'Cd_114':{'Mass':113.903,'SL':[ .748, 0],'SA': .34},
768	'Cd_116':{'Mass':115.905,'SL':[ .626, 0],'SA': .075},
769	# 'In_': {'Mass': 114.82,'SL':[ 0, 0],
770	# 'BW-LS':[ .4065, -.0539, 194.,0,0,0,0,0,0]},
771	'In_': {'Mass': 114.82,'SL':[ .4065, 0],'SA': 193.8},
772	'In_113':{'Mass':112.904,'SL':[ .539, 0],'SA': 12.},
773	# 'In_115':{'Mass':114.904,'SL':[ 0, 0],
774	# 'BW-LS':[ 0.400, 0.354, 10.793, 97.30, 30.5,0,0,0,0]}, #BW
775	'In_115':{'Mass':114.904,'SL':[ .400, 0],'SA': 202.},
776	'Sn_': {'Mass': 118.69,'SL':[ .6225, 0],'SA': .626},
777	'Sb_': {'Mass': 121.75,'SL':[ .557, 0],'SA': 4.91},
778	'Te_': {'Mass': 127.60,'SL':[ .568, 0],'SA': 4.7},
779	'I_': {'Mass':126.904,'SL':[ .528, 0],'SA': 6.15},
780	'I_127': {'Mass':126.904,'SL':[ .528, 0],'SA': 6.15},
781	'Xe_': {'Mass': 131.30,'SL':[ .469, 0],'SA': 23.9},
782	'Cs_': {'Mass':132.905,'SL':[ .542, 0],'SA': 29.0},
783	'Cs_133':{'Mass':132.905,'SL':[ .542, 0],'SA': 29.0},
784	'Ba_': {'Mass': 137.33,'SL':[ .507, 0],'SA': 1.1},
785	'La_': {'Mass':138.906,'SL':[ .824, 0],'SA': 8.97},
786	'Ce_': {'Mass': 140.12,'SL':[ .484, 0],'SA': .63},
787	'Pr_': {'Mass':140.908,'SL':[ .458, 0],'SA': 11.5},
788	'Pr_141':{'Mass':140.908,'SL':[ .458, 0],'SA': 11.5},
789	'Nd_': {'Mass': 144.24,'SL':[ .769, 0],'SA': 50.5},
790	'Pm_147':{'Mass': 147.,'SL':[ 1.26, 0],'SA': 168.4},
791	'Sm_': {'Mass': 150.4,'SL':[ 0, 0],
792	'BW-LS':[ 0.418, 29.72, 1009.4, 97.23, 32.91,0,0,0,0]}, #LS
793	'Sm_149':{'Mass':148.917,'SL':[ 0, 0],
794	'BW-LS':[ 0.525, 213.7, 7256.4, 97.23, 32.90,0,0,0,0]}, #LS
795	'Sm_152':{'Mass':151.920,'SL':[ -.50, 0],'SA': 206.},
796	'Sm_154':{'Mass':153.922,'SL':[ .897, 0],'SA': 8.4}, #Correct value from Nicolas Zapp
797	'Eu_': {'Mass': 151.96,'SL':[ 0, 0],
798	'BW-LS':[ 0.748, 61.91, 2742.6, 460.2, 43.74, .1350, 321.1, 0.229, -36.4]}, #LS
799	'Eu_151':{'Mass':150.920,'SL':[ 0, 0],
800	'BW-LS':[ 0.704, 129.4, 5658.4, 460.2, 43.64, .1342, 321.2, 0.191, -28.9]}, #LS
801	'Eu_153':{'Mass':152.921,'SL':[ .822, 0],'SA': 312.},
802	'Gd_': {'Mass': 157.25,'SL':[ 0, 0],
803	'BW-LS':[ 0.685, 72.74, 3967.4, 30.58, 53.13,0,0,0,0]}, #LS
804	'Gd_155':{'Mass':154.923,'SL':[ 0, 0],
805	'BW-LS':[ 0.683, 88.78, 4684.9, 28.11, 52.61,0,0,0,0]}, #LS
806	'Gd_160':{'Mass':159.927,'SL':[ .915, 0],'SA': .77},
807	'Tb_': {'Mass':158.925,'SL':[ .734, 0],'SA': 23.4},
808	'Tb_159':{'Mass':158.925,'SL':[ .734, 0],'SA': 23.4},
809	'Dy_': {'Mass': 162.50,'SL':[ 1.69, 0],'SA': 994.},
810	'Ho_': {'Mass':164.930,'SL':[ .844, 0],'SA': 64.7},
811	'Ho_165':{'Mass':164.930,'SL':[ .844, 0],'SA': 64.7},
812	'Er_': {'Mass': 167.26,'SL':[ 0, 0],
813	'BW-LS':[ 0.853, 11.97, 533.9, 460.0, 44.17, .6448, 584.3,0,0]}, #LS
814	'Er_167':{'Mass':166.932,'SL':[ 0, 0],
815	'BW-LS':[ 0.564, 52.22, 2298.0, 460.0, 44.02, .6451, 584.2,0,0]}, #LS
816	'Tm_': {'Mass':168.934,'SL':[ .707, 0],'SA': 100.},
817	'Tm_169':{'Mass':168.934,'SL':[ .707, 0],'SA': 100.},
818	'Yb_': {'Mass': 173.04,'SL':[ 0, 0],
819	'BW-LS':[ 1.229, 0.560, 34.28, 597.1, 33.08,0,0,0,0]}, #LS
820	'Yb_168':{'Mass':167.934,'SL':[ 0, 0],
821	'BW-LS':[ 0.699, 636.9, 21095., 597.1, 33.08,0,0,0,0]}, #LS
822	'Lu_': {'Mass':174.967,'SL':[ .721, 0],'SA': 74.0},
823	'Lu_176':{'Mass':175.943,'SL':[ 0, 0],
824	'BW-LS':[ 0.818, 26.17, 850.3, 141.3, 31.51,0,0,0,0]}, #LS
825	'Hf_': {'Mass': 178.49,'SL':[ .777, 0],'SA': 104.1},
826	'Ta_': {'Mass':180.948,'SL':[ .691, 0],'SA': 20.6},
827	'Ta_181':{'Mass':180.948,'SL':[ .691, 0],'SA': 20.6},
828	'W_': {'Mass': 183.85,'SL':[ .4755, 0],'SA': 18.3},
829	'Re_': {'Mass':186.207,'SL':[ .92, 0],'SA': 89.7},
830	'Os_': {'Mass': 190.2,'SL':[ 1.07, 0],'SA': 16.0},
831	'Ir_': {'Mass': 192.22,'SL':[ 1.06, 0],'SA': 425.},
832	'Pt_': {'Mass': 195.09,'SL':[ .96, 0],'SA': 10.3},
833	'Au_': {'Mass':196.967,'SL':[ .790, 0],'SA': 98.65},
834	'Au_197':{'Mass':196.967,'SL':[ .790, 0],'SA': 98.65},
835	'Hg_': {'Mass': 200.59,'SL':[ 1.266, 0],'SA': 372.3},
836	'Tl_': {'Mass': 204.37,'SL':[ .8776, 0],'SA': 3.43},
837	'Pb_': {'Mass': 207.2,'SL':[ .9401, 0],'SA': .171},
838	'Bi_': {'Mass':208.980,'SL':[ .8532, 0],'SA': .0338},
839	'Bi_209':{'Mass':208.980,'SL':[ .8532, 0],'SA': .0338},
840	'Po_209':{'Mass':208.982,'SL':[ .8, 0],'SA': .03},
841	'At_210':{'Mass': 210.00,'SL':[ .8, 0],'SA': 0},
842	'Rn_222':{'Mass':222.018,'SL':[ .8, 0],'SA': .72},
843	'Fr_223':{'Mass': 223.00,'SL':[ .8, 0],'SA': 0},
844	'Ra_226':{'Mass':226.025,'SL':[ 1.0, 0],'SA': 12.8},
845	'Ac_227':{'Mass':227.028,'SL':[ .8, 0],'SA': 515.},
846	'Th_': {'Mass':232.038,'SL':[ 1.031, 0],'SA': 7.37},
847	'Th_232':{'Mass':232.038,'SL':[ 1.031, 0],'SA': 7.37},
848	'Pa_': {'Mass':231.036,'SL':[ 0.91, 0],'SA': 200.6},
849	'Pa_231':{'Mass':231.036,'SL':[ 0.91, 0],'SA': 200.6},
850	'U_': {'Mass':238.029,'SL':[ .8417, 0],'SA': 7.57},
851	'U_235': {'Mass':235.044,'SL':[ 1.05, 0],'SA': 680.9},
852	'U_238': {'Mass':238.051,'SL':[ .8407, 0],'SA': 2.68},
853	'Np_237':{'Mass':237.048,'SL':[ 1.055, 0],'SA': 175.9},
854	'Pu_239':{'Mass':239.052,'SL':[ 0, 0],
855	'BW-LS':[ 0.896, 22.68, 1157.0, 296.0, 51.00,0,0,0,0]}, #BW
856	'Pu_240':{'Mass':240.054,'SL':[ 0, 0],
857	'BW-LS':[ 0.874, 516.0, 8591.3, 1056., 16.65,0,0,0,0]}, #BW
858	'Pu_242':{'Mass':242.059,'SL':[ .81, 0],'SA': 18.5},
859	'Am_243':{'Mass':243.061,'SL':[ .83, 0],'SA': 75.3},
860	'Cm_244':{'Mass':244.063,'SL':[ .95, 0],'SA': 16.2},
861	'Bk_247':{'Mass':247.070,'SL':[ .8, 0],'SA': 0},
862	'Cf_249':{'Mass':249.075,'SL':[ .8, 0],'SA': 0},
863	'Va_': {'Mass':0.0,'SL':[0.0,0],'SA':0},
864	'Va': {'Mass':0.0,'SL':[0.0,0],'SA':0},
865	}
866	MagFF = {
867	#neutron magnetic form factor coeff: M for j<0> & N for j<2>
868	'Sc':{'M': [ .2512, 90.030, .3290, 39.402, .4235, 14.322, .0000, .000, -.0043],
869	'N' : [ 10.8172, 51.327, 4.7353, 14.847, .6071, 4.218, .0000, .000, .0011, 2.00]},
870	'Sc+1':{'M':[ .4889, 51.160, .5203, 14.076, -.0286, .179, .0000, .000, .0185],
871	'N':[ 8.5021, 34.285, 3.2116, 10.994, .4244, 3.605, .0000, .000, .0009, 2.00]},
872	'Sc+3':{'M':[ .5048, 31.404, .5186, 10.990, -.0241, 1.183, .0000, .000, .0000],
873	'N':[ 4.3683, 28.654, 3.7231, 10.823, .6074, 3.668, .0000, .000, .0014, 2.00]},
874	'Ti':{'M': [ .4657, 33.590, .5490, 9.879, -.0291, .323, .0000, .000, .0123],
875	'N': [ 4.3583, 36.056, 3.8230, 11.133, .6855, 3.469, .0000, .000, .0020, 2.00]},
876	'Ti+1':{'M':[ .5093, 36.703, .5032, 10.371, -.0263, .311, .0000, .000, .0116],
877	'N':[ 6.1567, 27.275, 2.6833, 8.983, .4070, 3.052, .0000, .000, .0011, 2.00]},
878	'Ti+2':{'M':[ .5091, 24.976, .5162, 8.757, -.0281, .916, .0000, .000, .0015],
879	'N':[ 4.3107, 18.348, 2.0960, 6.797, .2984, 2.548, .0000, .000, .0007, 2.00]},
880	'Ti+3':{'M':[ .3571, 22.841, .6688, 8.931, -.0354, .483, .0000, .000, .0099],
881	'N':[ 3.3717, 14.444, 1.8258, 5.713, .2470, 2.265, .0000, .000, .0005, 2.00]},
882	'V':{'M': [ .4086, 28.811, .6077, 8.544, -.0295, .277, .0000, .000, .0123],
883	'N': [ 3.7600, 21.831, 2.4026, 7.546, .4464, 2.663, .0000, .000, .0017, 2.00]},
884	'V+1':{'M': [ .4444, 32.648, .5683, 9.097, -.2285, .022, .0000, .000, .2150],
885	'N': [ 4.7474, 23.323, 2.3609, 7.808, .4105, 2.706, .0000, .000, .0014, 2.00]},
886	'V+2':{'M': [ .4085, 23.853, .6091, 8.246, -.1676, .041, .0000, .000, .1496],
887	'N': [ 3.4386, 16.530, 1.9638, 6.141, .2997, 2.267, .0000, .000, .0009, 2.00]},
888	'V+3':{'M': [ .3598, 19.336, .6632, 7.617, -.3064, .030, .0000, .000, .2835],
889	'N': [ 2.3005, 14.682, 2.0364, 6.130, .4099, 2.382, .0000, .000, .0014, 2.00]},
890	'V+4':{'M': [ .3106, 16.816, .7198, 7.049, -.0521, .302, .0000, .000, .0221],
891	'N': [ 1.8377, 12.267, 1.8247, 5.458, .3979, 2.248, .0000, .000, .0012, 2.00]},
892	'Cr':{'M': [ .1135, 45.199, .3481, 19.493, .5477, 7.354, .0000, .000, -.0092],
893	'N': [ 3.4085, 20.127, 2.1006, 6.802, .4266, 2.394, .0000, .000, .0019, 2.00]},
894	'Cr+1':{'M':[ -.0977, .047, .4544, 26.005, .5579, 7.489, .0000, .000, .0831],
895	'N':[ 3.7768, 20.346, 2.1028, 6.893, .4010, 2.411, .0000, .000, .0017, 2.00]},
896	'Cr+2':{'M':[ 1.2024, -.005, .4158, 20.548, .6032, 6.956, .0000, .000,-1.2218],
897	'N':[ 2.6422, 16.060, 1.9198, 6.235, .4446, 2.372, .0000, .000, .0020, 2.00]},
898	'Cr+3':{'M':[ -.3094, .027, .3680, 17.035, .6559, 6.524, .0000, .000, .2856],
899	'N':[ 1.6262, 15.066, 2.0618, 6.284, .5281, 2.368, .0000, .000, .0023, 2.00]},
900	'Cr+4':{'M':[ -.2320, .043, .3101, 14.952, .7182, 6.173, .0000, .000, .2042],
901	'N':[ 1.0293, 13.950, 1.9933, 6.059, .5974, 2.346, .0000, .000, .0027, 2.00]},
902	'Mn':{'M': [ .2438, 24.963, .1472, 15.673, .6189, 6.540, .0000, .000, -.0105],
903	'N': [ 2.6681, 16.060, 1.7561, 5.640, .3675, 2.049, .0000, .000, .0017, 2.00]},
904	'Mn+1':{'M':[ -.0138, .421, .4231, 24.668, .5905, 6.655, .0000, .000, -.0010],
905	'N':[ 3.2953, 18.695, 1.8792, 6.240, .3927, 2.201, .0000, .000, .0022, 2.00]},
906	'Mn+2':{'M':[ .4220, 17.684, .5948, 6.005, .0043, -.609, .0000, .000, -.0219],
907	'N':[ 2.0515, 15.556, 1.8841, 6.063, .4787, 2.232, .0000, .000, .0027, 2.00]},
908	'Mn+3':{'M':[ .4198, 14.283, .6054, 5.469, .9241, -.009, .0000, .000, -.9498],
909	'N':[ 1.2427, 14.997, 1.9567, 6.118, .5732, 2.258, .0000, .000, .0031, 2.00]},
910	'Mn+4':{'M':[ .3760, 12.566, .6602, 5.133, -.0372, .563, .0000, .000, .0011],
911	'N':[ .7879, 13.886, 1.8717, 5.743, .5981, 2.182, .0000, .000, .0034, 2.00]},
912	'Fe':{'M': [ .0706, 35.008, .3589, 15.358, .5819, 5.561, .0000, .000, -.0114],
913	'N': [ 1.9405, 18.473, 1.9566, 6.323, .5166, 2.161, .0000, .000, .0036, 2.00]},
914	'Fe+1':{'M':[ .1251, 34.963, .3629, 15.514, .5223, 5.591, .0000, .000, -.0105],
915	'N':[ 2.6290, 18.660, 1.8704, 6.331, .4690, 2.163, .0000, .000, .0031, 2.00]},
916	'Fe+2':{'M':[ .0263, 34.960, .3668, 15.943, .6188, 5.594, .0000, .000, -.0119],
917	'N':[ 1.6490, 16.559, 1.9064, 6.133, .5206, 2.137, .0000, .000, .0035, 2.00]},
918	'Fe+3':{'M':[ .3972, 13.244, .6295, 4.903, -.0314, .350, .0000, .000, .0044],
919	'N':[ 1.3602, 11.998, 1.5188, 5.003, .4705, 1.991, .0000, .000, .0038, 2.00]},
920	'Fe+4':{'M':[ .3782, 11.380, .6556, 4.592, -.0346, .483, .0000, .000, .0005],
921	'N':[ 1.5582, 8.275, 1.1863, 3.279, .1366, 1.107, .0000, .000, -.0022, 2.00]},
922	'Co':{'M': [ .4139, 16.162, .6013, 4.780, -.1518, .021, .0000, .000, .1345],
923	'N': [ 1.9678, 14.170, 1.4911, 4.948, .3844, 1.797, .0000, .000, .0027, 2.00]},
924	'Co+1':{'M':[ .0990, 33.125, .3645, 15.177, .5470, 5.008, .0000, .000, -.0109],
925	'N':[ 2.4097, 16.161, 1.5780, 5.460, .4095, 1.914, .0000, .000, .0031, 2.00]},
926	'Co+2':{'M':[ .4332, 14.355, .5857, 4.608, -.0382, .134, .0000, .000, .0179],
927	'N':[ 1.9049, 11.644, 1.3159, 4.357, .3146, 1.645, .0000, .000, .0017, 2.00]},
928	'Co+3':{'M':[ .3902, 12.508, .6324, 4.457, -.1500, .034, .0000, .000, .1272],
929	'N':[ 1.7058, 8.859, 1.1409, 3.309, .1474, 1.090, .0000, .000, -.0025, 2.00]},
930	'Co+4':{'M':[ .3515, 10.778, .6778, 4.234, -.0389, .241, .0000, .000, .0098],
931	'N':[ 1.3110, 8.025, 1.1551, 3.179, .1608, 1.130, .0000, .000, -.0011, 2.00]},
932	'Ni':{'M': [ -.0172, 35.739, .3174, 14.269, .7136, 4.566, .0000, .000, -.0143],
933	'N': [ 1.0302, 12.252, 1.4669, 4.745, .4521, 1.744, .0000, .000, .0036, 2.00]},
934	'Ni+1':{'M':[ .0705, 35.856, .3984, 13.804, .5427, 4.397, .0000, .000, -.0118],
935	'N':[ 2.1040, 14.866, 1.4302, 5.071, .4031, 1.778, .0000, .000, .0034, 2.00]},
936	'Ni+2':{'M':[ .0163, 35.883, .3916, 13.223, .6052, 4.339, .0000, .000, -.0133],
937	'N':[ 1.7080, 11.016, 1.2147, 4.103, .3150, 1.533, .0000, .000, .0018, 2.00]},
938	'Ni+3':{'M':[ .0012, 35.000, .3468, 11.987, .6667, 4.252, .0000, .000, -.0148],
939	'N':[ 1.4683, 8.671, .1794, 1.106, 1.1068, 3.257, .0000, .000, -.0023, 2.00]},
940	'Ni+4':{'M':[ -.0090, 35.861, .2776, 11.790, .7474, 4.201, .0000, .000, -.0163],
941	'N':[ 1.1612, 7.700, 1.0027, 3.263, .2719, 1.378, .0000, .000, .0025, 2.00]},
942	'Cu':{'M': [ .0909, 34.984, .4088, 11.443, .5128, 3.825, .0000, .000, -.0124],
943	'N': [ 1.9182, 14.490, 1.3329, 4.730, .3842, 1.639, .0000, .000, .0035, 2.00]},
944	'Cu+1':{'M':[ .0749, 34.966, .4147, 11.764, .5238, 3.850, .0000, .000, -.0127],
945	'N':[ 1.8814, 13.433, 1.2809, 4.545, .3646, 1.602, .0000, .000, .0033, 2.00]},
946	'Cu+2':{'M':[ .0232, 34.969, .4023, 11.564, .5882, 3.843, .0000, .000, -.0137],
947	'N':[ 1.5189, 10.478, 1.1512, 3.813, .2918, 1.398, .0000, .000, .0017, 2.00]},
948	'Cu+3':{'M':[ .0031, 34.907, .3582, 10.914, .6531, 3.828, .0000, .000, -.0147],
949	'N':[ 1.2797, 8.450, 1.0315, 3.280, .2401, 1.250, .0000, .000, .0015, 2.00]},
950	'Cu+4':{'M':[ -.0132, 30.682, .2801, 11.163, .7490, 3.817, .0000, .000, -.0165],
951	'N':[ .9568, 7.448, .9099, 3.396, .3729, 1.494, .0000, .000, .0049, 2.00]},
952	'Y':{'M': [ .5915, 67.608, 1.5123, 17.900, -1.1130, 14.136, .0000, .000, .0080],
953	'N': [ 14.4084, 44.658, 5.1045, 14.904, -.0535, 3.319, .0000, .000, .0028, 2.00]},
954	'Zr':{'M': [ .4106, 59.996, 1.0543, 18.648, -.4751, 10.540, .0000, .000, .0106],
955	'N': [ 10.1378, 35.337, 4.7734, 12.545, -.0489, 2.672, .0000, .000, .0036, 2.00]},
956	'Zr+1':{'M':[ .4532, 59.595, .7834, 21.436, -.2451, 9.036, .0000, .000, .0098],
957	'N':[ 11.8722, 34.920, 4.0502, 12.127, -.0632, 2.828, .0000, .000, .0034, 2.00]},
958	'Nb':{'M': [ .3946, 49.230, 1.3197, 14.822, -.7269, 9.616, .0000, .000, .0129],
959	'N': [ 7.4796, 33.179, 5.0884, 11.571, -.0281, 1.564, .0000, .000, .0047, 2.00]},
960	'Nb+1':{'M':[ .4572, 49.918, 1.0274, 15.726, 0.4962, 9.157, .0000, .000, .0118],
961	'N':[ 8.7735, 33.285, 4.6556, 11.605, -.0268, 1.539, .0000, .000, .0044, 2.00]},
962	'Mo':{'M': [ .1806, 49.057, 1.2306, 14.786, -.4268, 6.987, .0000, .000, .0171],
963	'N': [ 5.1180, 23.422, 4.1809, 9.208, -.0505, 1.743, .0000, .000, .0053, 2.00]},
964	'Mo+1':{'M':[ .3500, 48.035, 1.0305, 15.060, 0.3929, 7.479, .0000, .000, .0139],
965	'N':[ 7.2367, 28.128, 4.0705, 9.923, -.0317, 1.455, .0000, .000, .0049, 2.00]},
966	'Tc':{'M': [ .1298, 49.661, 1.1656, 14.131, -.3134, 5.513, .0000, .000, .0195],
967	'N': [ 4.2441, 21.397, 3.9439, 8.375, -.0371, 1.187, .0000, .000, .0066, 2.00]},
968	'Tc+1':{'M':[ .2674, 48.957, .9569, 15.141, -.2387, 5.458, .0000, .000, .0160],
969	'N':[ 6.4056, 24.824, 3.5400, 8.611, -.0366, 1.485, .0000, .000, .0044, 2.00]},
970	'Ru':{'M': [ .1069, 49.424, 1.1912, 12.742, -.3176, 4.912, .0000, .000, .0213],
971	'N': [ 3.7445, 18.613, 3.4749, 7.420, -.0363, 1.007, .0000, .000, .0073, 2.00]},
972	'Ru+1':{'M':[ .4410, 33.309, 1.4775, 9.553, -.9361, 6.722, .0000, .000, .0176],
973	'N':[ 5.2826, 23.683, 3.5813, 8.152, -.0257, .426, .0000, .000, .0131, 2.00]},
974	'Rh':{'M': [ .0976, 49.882, 1.1601, 11.831, -.2789, 4.127, .0000, .000, .0234],
975	'N': [ 3.3651, 17.344, 3.2121, 6.804, -.0350, .503, .0000, .000, .0146, 2.00]},
976	'Rh+1':{'M':[ .3342, 29.756, 1.2209, 9.438, -.5755, 5.332, .0000, .000, .0210],
977	'N':[ 4.0260, 18.950, 3.1663, 7.000, -.0296, .486, .0000, .000, .0127, 2.00]},
978	'Pd':{'M': [ .2003, 29.363, 1.1446, 9.599, -.3689, 4.042, .0000, .000, .0251],
979	'N': [ 3.3105, 14.726, 2.6332, 5.862, -.0437, 1.130, .0000, .000, .0053, 2.00]},
980	'Pd+1':{'M':[ .5033, 24.504, 1.9982, 6.908, -1.5240, 5.513, .0000, .000, .0213],
981	'N':[ 4.2749, 17.900, 2.7021, 6.354, -.0258, .700, .0000, .000, .0071, 2.00]},
982	#3rd row transition elements - take the 6s0 configs.
983	'Hf':{'M':[0.4229, 50.465, 0.7333, 23.865, 0.3798 ,4.051, 0.2252, 2.497, 0.0018],
984	'N':[9.6670, 33.435, 5.2429, 13.529, 0.5533, 1.402, 0.4934, 1.254, 0.0033, 2.00]}, #really Hf2+
985	'Hf+2':{'M':[0.4229, 50.465, 0.7333, 23.865, 0.3798 ,4.051, 0.2252, 2.497, 0.0018],
986	'N':[9.6670, 33.435, 5.2429, 13.529, 0.5533, 1.402, 0.4934, 1.254, 0.0033, 2.00]},
987	'Hf+3':{'M':[0.3555, 40.954, 0.8483, 21.726, 0.4116, 4.305, 0.2101, 2.349, 0.0023],
988	'N':[7.5646, 27.367, 5.0743, 12.402, 0.4133, 1.742, 0.3163, 1.437, 0.0012, 2.00]},
989	'Ta':{'M':[0.3976, 45.095, 0.7746, 21.028, 0.6098, 3.471, 0.4395, 2.570, 0.0020],
990	'N':[8.1746, 29.871, 4.9405, 12.188, 1.1294, 1.254, 1.0658, 1.181, 0.0046, 2.00]}, #really Ta+2
991	'Ta+2':{'M':[0.3976, 45.095, 0.7746, 21.028, 0.6098, 3.471, 0.4395, 2.570, 0.0020],
992	'N':[8.1746, 29.871, 4.9405, 12.188, 1.1294, 1.254, 1.0658, 1.181, 0.0046, 2.00]},
993	'Ta+3':{'M':[0.3611, 36.921, 0.8579, 19.195, 0.4945, 3.857, 0.2781, 2.303, 0.0026],
994	'N':[6.5998, 25.026, 4.7913, 11.303, 0.7801, 1.529, 0.6820, 1.382, 0.0019, 2.00]},
995	'Ta+4':{'M':[0.3065, 31.817, 0.9611, 17.749, 0.5463, 3.979, 0.2816, 2.232, 0.0030],
996	'N':[5.5048, 21.620, 4.6734, 10.556, 0.2181, 2.100, 0.0810, 1.049, 0.0016, 2.00]},
997	'W':{'M':[0.3990, 73.810, 0.7138, 22.815, 2.0436, 2.710, 1.9319, 2.559, 0.0023],
998	'N':[8.4216, 64.652, 7.6983, 23.124, 2.3605, 8.583, 0.3876, 4.620, 0.0033, 2.00]},
999	'W+1':{'M':[0.4077, 51.367, 0.7436, 20.256, 9.8283, 2.780, 9.6788, 2.740, 0.0021],
1000	'N':[5.6854, 44.743, 6.8903, 18.753, 7.8523, 6.308, 6.3447, 5.842, 0.0038, 2.00]},
1001	'W+2':{'M':[0.3876, 40.340, 0.8008, 18.621, 1.3911, 2.995, 1.2048, 2.627, 0.0023],
1002	'N':[7.0301, 26.990, 4.6604, 11.083, 0.8220, 1.145, 0.7581, 1.042, 0.0068, 2.00]},
1003	'W+3':{'M':[0.3610, 33.519, 0.8717, 17.176, 0.6183, 3.445, 0.3883, 2.276, 0.0028],
1004	'N':[5.8036, 22.969, 4.5243, 10.361, 0.7897, 1.388, 0.6927, 1.248, 0.0031, 2.00]},
1005	'W+4':{'M':[0.3221, 29.047, 0.9574, 15.979, 0.6287, 3.597, 0.3525, 2.174, 0.0033],
1006	'N':[4.9006, 20.117, 4.4360, 9.765, 2.0009, 1.497, 1.8714, 1.431, 0.0014, 2.00]},
1007	'W+5':{'M':[0.2725, 25.966, 1.0558, 14.954, 0.6990, 3.643, 0.3745, 2.145, 0.0037],
1008	'N':[4.1973, 17.967, 4.3791, 9.255, 1.8830, 1.603, 1.7205, 1.518, 0.000, 2.00]},
1009	'Re':{'M':[0.3807, 63.042, 0.7497, 19.967, 6.5300, 2.501, 6.4013, 2.451, 0.0028],
1010	'N':[6.7574, 55.529, 6.7931, 20.125, 2.3113, 7.529, 0.5004, 4.412, 0.0037, 2.00]},
1011	'Re+1':{'M':[0.3944, 45.427, 0.7742, 17.948, 3.1692, 2.653, 3.0028, 2.521, 0.0026],
1012	'N':[4.7231, 40.130, 6.2139, 16.902, 8.8240, 5.766, 7.3608, 5.396, 0.0042, 2.00]},
1013	'Re+2':{'M':[0.3825, 36.336, 0.8218, 16.636, 8.7220, 2.657, 8.5201, 2.601, 0.0026],
1014	'N':[3.0708, 33.896, 5.9941, 15.817, 6.7816, 5.768, 5.2056, 5.231, 0.0047, 2.00]},
1015	'Re+3':{'M':[0.3585, 30.671, 0.8863, 15.527, 0.8682, 3.047, 0.6263, 2.280, 0.0030],
1016	'N':[1.7870, 31.248, 5.9068, 15.160, 17.4262, 5.551, 15.6856, 5.339, 0.0053, 2.00]},
1017	'Re+4':{'M':[0.2974, 27.372, 0.9826, 14.807, 1.8869, 2.840, 1.6100, 2.476, 0.0031],
1018	'N':[4.4033, 18.733, 4.1971, 9.047, 2.3106, 1.352, 2.1866, 1.299, 0.0025, 2.00]},
1019	'Re+5':{'M':[0.3143, 23.522, 1.0276, 13.505, 0.7438, 3.393, 0.4059, 2.030, 0.0041],
1020	'N':[3.8162, 16.843, 4.1400, 8.605, 4.0882, 1.443, 3.9333, 1.408, 0.0012, 2.00]},
1021	'Re+6':{'M':[0.2146, 22.496, 1.1616, 13.064, 1.0455, 3.162, 0.6734, 2.196, 0.0041],
1022	'N':[3.3349, 15.341, 4.1015, 8.213, 2.3511, 1.531, 2.1651, 1.459, 0.0003, 2.00]},
1023	'Os':{'M':[0.3676, 54.835, 0.7793, 17.716, 2.0669, 2.418, 1.9224, 2.247, 0.0034],
1024	'N':[5.5418, 48.893, 6.0803, 17.984, 2.2542, 6.853, 0.5285, 4.095, 0.0040, 2.00]},
1025	'Os+1':{'M':[0.3837, 40.665, 0.8006, 16.096, 3.5305, 2.487, 3.3488, 2.366, 0.0030],
1026	'N':[4.0236, 36.272, 5.6349, 15.338, 8.6568, 5.318, 7.2505, 4.980, 0.0044, 2.00]},
1027	'Os+2':{'M':[0.3786, 33.005, 0.8412, 14.990, 7.0632, 2.503, 6.8462, 2.433, 0.0030],
1028	'N':[2.7289, 30.900, 5.4357, 14.396, 18.6546, 5.151, 17.1708, 4.993, 0.0050, 2.00]},
1029	'Os+3':{'M':[0.3557, 28.222, 0.9002, 14.140, 2.5972, 2.601, 2.3444, 2.376, 0.0032],
1030	'N':[4.5913, 19.692, 4.0615, 8.862, 0.9950, 1.086, 0.9081, 0.986, 0.0077, 2.00]},
1031	'Os+4':{'M':[0.3337, 24.723, 0.9655, 13.288, 0.9653, 2.906, 0.6698, 2.117, 0.0037],
1032	'N':[3.9724, 17.514, 3.9817, 8.421, 0.7719, 1.264, 0.6552, 1.107, 0.0042, 2.00]},
1033	'Os+5':{'M':[0.3055, 22.152, 1.0395, 12.529, 0.9158, 3.016, 0.5750, 2.032, 0.0042],
1034	'N':[3.4764, 15.826, 3.9241, 8.032, 0.6854, 1.397, 0.5394, 1.184, 0.0024, 2.00]},
1035	'Os+6':{'M':[0.2714, 20.218, 1.1211, 11.851, 0.9773, 3.050, 0.5894, 2.005, 0.004],
1036	'N':[3.0642, 14.479, 3.8847, 7.686, 4.7235, 1.384, 4.5485, 1.352, 0.0012, 2.00]},
1037	'Os+7':{'M':[0.2101, 19.108, 1.2240, 11.347, 1.2543, 2.933, 0.8250, 2.088, 0.0048],
1038	'N':[2.7164, 13.366, 3.8554, 7.370, 5.0211, 1.439, 4.8166, 1.405, 0.0004, 2.00]},
1039	'Ir':{'M':[0.3564, 48.464, 0.8049, 15.923, 2.5258, 2.265, 2.3675, 2.121, 0.0040],
1040	'N':[4.6102, 43.878, 5.4892, 16.394, 2.1707, 6.423, 0.4761, 3.722, 0.0043, 2.00]},
1041	'Ir+1':{'M':[0.3744, 36.764, 0.8240, 14.576, 8.8616, 2.303, 8.6664, 2.255, 0.0035],
1042	'N':[3.4956, 32.991, 5.1369, 13.998, 8.3991, 4.924, 7.0561, 4.612, 0.0047, 2.00]},
1043	'Ir+2':{'M':[0.3802, 30.032, 0.8550, 13.567, 1.6185, 2.488, 1.3866, 2.162, 0.0035],
1044	'N':[2.4419, 28.356, 4.9470, 13.222, 4.7478, 5.029, 3.3259, 4.393, 0.0052, 2.00]},
1045	'Ir+3':{'M':[0.3678, 25.828, 0.9065, 12.788, 0.8587, 2.745, 0.5883, 1.960, 0.0040],
1046	'N':[1.5883, 25.969, 4.8472, 12.711, 5.6507, 4.949, 4.1190, 4.388, 0.0056, 2.00]},
1047	'Ir+4':{'M':[0.3969, 22.050, 0.9310, 11.768, 0.7090, 3.017, 0.3857, 1.778, 0.0047],
1048	'N':[3.5964, 16.439, 3.7872, 7.873, 1.2303, 1.092, 1.1232, 1.003, 0.0068, 2.00]},
1049	'Ir+5':{'M':[0.3059, 20.759, 1.0432, 11.622, 1.3457, 2.655, 1.0008, 2.066, 0.0043],
1050	'N':[3.1710, 14.923, 3.7320, 7.529, 1.5400, 1.200, 1.4048, 1.119, 0.0040, 2.00]},
1051	'Ir+6':{'M':[0.2854, 18.867, 1.1123, 10.982, 1.1403, 2.782, 0.7475, 1.959, 0.004],
1052	'N':[2.8163, 13.697, 3.6906, 7.219, 5.2957, 1.254, 5.1328, 1.228, 0.0024, 2.00]},
1053	'Pt':{'M':[0.3664, 33.503, 0.8449, 13.303, 2.6192, 2.227, 2.4116, 2.059, 0.0041],
1054	'N':[3.0783, 30.198, 4.7065, 12.857, 5.7270, 4.650, 4.4425, 4.222, 0.004, 2.00]}, #really Pt+1
1055	'Pt+1':{'M':[0.3664, 33.503, 0.8449, 13.303, 2.6192, 2.227, 2.4116, 2.059, 0.0041],
1056	'N':[3.0783, 30.198, 4.7065, 12.857, 5.7270, 4.650, 4.4425, 4.222, 0.004, 2.00]},
1057	'Pt+2':{'M':[0.3701, 27.799, 0.8761, 12.480, 3.2959, 2.258, 3.0535, 2.106, 0.004],
1058	'N':[2.2407, 26.003, 4.5300, 12.118, 6.7189, 4.557, 5.3954, 4.187, 0.0053, 2.00]},
1059	'Pt+3':{'M':[0.3606, 24.052, 0.9205, 11.833, 4.0612, 2.271, 3.7841, 2.133, 0.0041],
1060	'N':[1.5391, 23.689, 4.4263, 11.645, 8.5673, 4.482, 7.1591, 4.181, 0.0057, 2.00]},
1061	'Pt+4':{'M':[0.3429, 21.358, 0.9753, 11.261, 2.2859, 2.357, 1.9719, 2.074, 0.0043],
1062	'N':[0.9477, 22.775, 4.3337, 11.319, 7.2374, 4.500, 5.7086, 4.106, 0.0062, 2.00]},
1063	'Pt+5':{'M':[0.3649, 18.762, 1.0102, 10.456, 0.8785, 2.765, 0.5087, 1.737, 0.0053],
1064	'N':[0.5132, 23.124, 4.1835, 11.009, 7.4312, 4.478, 5.7759, 4.065, 0.0066, 2.00]},
1065	'Pt+6':{'M':[0.2877, 17.780, 1.1111, 10.263, 1.9416, 2.432, 1.5477, 2.015, 0.0049],
1066	'N':[2.5907, 12.991, 3.5155, 6.801, 0.7511, 1.206, 0.6014, 1.022, 0.0043, 2.00]},
1067	'Au':{'M':[0.3475, 28.294, 0.8964, 11.794, 4.5383, 2.086, 4.2988, 1.983, 0.0047],
1068	'N':[2.3189, 25.954, 4.2267, 11.444, 9.0997, 4.215, 7.8523, 3.981, 0.0052, 2.00]}, #really Au+1
1069	'Au+1':{'M':[0.3475, 28.294, 0.8964, 11.794, 4.5383, 2.086, 4.2988, 1.983, 0.0047],
1070	'N':[2.3189, 25.954, 4.2267, 11.444, 9.0997, 4.215, 7.8523, 3.981, 0.0052, 2.00]},
1071	'Au+2':{'M':[0.3664, 25.714, 0.8919, 11.488, 1.7302, 2.207, 1.4763, 1.908, 0.0046],
1072	'N':[2.0676, 23.960, 4.1678, 11.164, 13.3827, 4.151, 12.1447, 3.996, 0.0054, 2.00]},
1073	'Au+3':{'M':[0.3639, 22.330, 0.9313, 10.883, 1.1359, 2.355, 0.8455, 1.809, 0.004],
1074	'N':[1.4776, 21.784, 4.0585, 10.746, 5.9059, 4.242, 4.5905, 3.842, 0.0058, 2.00]},
1075	'Au+4':{'M':[0.3472, 19.944, 0.9807, 10.424, 3.8228, 2.169, 3.4995, 2.009, 0.0047],
1076	'N':[2.9775, 14.632, 3.4472, 6.956, 1.9784, 0.794, 1.8980, 0.745, 0.0182, 2.00]},
1077	'Au+5':{'M':[0.3292, 18.073, 1.0376, 9.957 , 2.2028, 2.257, 1.8410, 1.938, 0.0050],
1078	'N':[0.5763, 20.517, 3.8572, 10.171, 6.0222, 4.213, 4.5020, 3.760, 0.0067, 2.00]},
1079
1080
1081
1082	'Ce':{'M':[ .2953, 17.685, .2923, 6.733, .4313, 5.383, .0000, .000, -.0194],
1083	'N':[ .9809, 18.063, 1.8413, 7.769, .9905, 2.845, .0000, .000, .0120, 2.00]}, #really Ce+2
1084	'Ce+2':{'M':[ .2953, 17.685, .2923, 6.733, .4313, 5.383, .0000, .000, -.0194],
1085	'N':[ .9809, 18.063, 1.8413, 7.769, .9905, 2.845, .0000, .000, .0120, 2.00]},
1086	'Pr':{'M':[ .050, 24.999, 0.257, 12.038, .714, 5.004, -0.022, .084, .0000], #really Pr+3 - from J2K
1087	'N':[ .873, 18.988, 1.559, 6.087, .814, 2.415, .011, .044, .0000, 2.00]},
1088	'Pr+3':{'M':[ .050, 24.999, 0.257, 12.038, .714, 5.004, -0.022, .084, .0000],
1089	'N':[ .873, 18.988, 1.559, 6.087, .814, 2.415, .011, .044, .0000, 2.00]},
1090	'Nd':{'M':[ .1645, 25.045, .2522, 11.978, .6012, 4.946, .0000, .000, -.0180],
1091	'N':[ 1.4530, 18.340, 1.6196, 7.285, .8752, 2.622, .0000, .000, .0126, 2.00]}, #really Nd+2
1092	'Nd+2':{'M':[ .1645, 25.045, .2522, 11.978, .6012, 4.946, .0000, .000, -.0180],
1093	'N':[ 1.4530, 18.340, 1.6196, 7.285, .8752, 2.622, .0000, .000, .0126, 2.00]},
1094	'Nd+3':{'M':[ .0540, 25.029, .3101, 12.102, .6575, 4.722, .0000, .000, -.0216],
1095	'N':[ .6751, 18.342, 1.6272, 7.260, .9644, 2.602, .0000, .000, .0150, 2.00]},
1096	'Sm':{'M':[ .0909, 25.203, .3037, 11.856, .6250, 4.237, .0000, .000, -.0200],
1097	'N':[ 1.0360, 18.425, 1.4769, 7.032, .8810, 2.437, .0000, .000, .0152, 2.00]}, #really Sm+2
1098	'Sm+2':{'M':[ .0909, 25.203, .3037, 11.856, .6250, 4.237, .0000, .000, -.0200],
1099	'N':[ 1.0360, 18.425, 1.4769, 7.032, .8810, 2.437, .0000, .000, .0152, 2.00]},
1100	'Sm+3':{'M':[ .0288, 25.207, .2973, 11.831, .6954, 4.212, .0000, .000, -.0213],
1101	'N':[ .4707, 18.430, 1.4261, 7.034, .9574, 2.439, .0000, .000, .0182, 2.00]},
1102	'Eu':{'M':[ .0755, 25.296, .3001, 11.599, .6438, 4.025, .0000, .000, -.0196],
1103	'N':[ .8970, 18.443, 1.3769, 7.005, .9060, 2.421, .0000, .000, .0190, 2.00]}, #really Eu+2
1104	'Eu+2':{'M':[ .0755, 25.296, .3001, 11.599, .6438, 4.025, .0000, .000, -.0196],
1105	'N':[ .8970, 18.443, 1.3769, 7.005, .9060, 2.421, .0000, .000, .0190, 2.00]},
1106	'Eu+3':{'M':[ .0204, 25.308, .3010, 11.474, .7005, 3.942, .0000, .000, -.0220],
1107	'N':[ .3985, 18.451, 1.3307, 6.956, .9603, 2.378, .0000, .000, .0197, 2.00]},
1108	'Gd':{'M':[ .0636, 25.382, .3033, 11.212, .6528, 3.788, .0000, .000, -.0199],
1109	'N':[ .7756, 18.469, 1.3124, 6.899, .8956, 2.338, .0000, .000, .0199, 2.00]}, #really Gd+2
1110	'Gd+2':{'M':[ .0636, 25.382, .3033, 11.212, .6528, 3.788, .0000, .000, -.0199],
1111	'N':[ .7756, 18.469, 1.3124, 6.899, .8956, 2.338, .0000, .000, .0199, 2.00]},
1112	'Gd+3':{'M':[ .0186, 25.387, .2895, 11.142, .7135, 3.752, .0000, .000, -.0217],
1113	'N':[ .3347, 18.476, 1.2465, 6.877, .9537, 2.318, .0000, .000, .0217, 2.00]},
1114	'Tb':{'M':[ .0547, 25.509, .3171, 10.591, .6490, 3.517, .0000, .000, -.0212],
1115	'N':[ .6688, 18.491, 1.2487, 6.822, .8888, 2.275, .0000, .000, .0215, 2.00]}, #really Tb+2
1116	'Tb+2':{'M':[ .0547, 25.509, .3171, 10.591, .6490, 3.517, .0000, .000, -.0212],
1117	'N':[ .6688, 18.491, 1.2487, 6.822, .8888, 2.275, .0000, .000, .0215, 2.00]},
1118	'Tb+3':{'M':[ .0177, 25.510, .2921, 10.577, .7133, 3.512, .0000, .000, -.0231],
1119	'N':[ .3347, 18.476, 1.2465, 6.877, .9537, 2.318, .0000, .000, .0217, 2.00]},
1120	'Dy':{'M':[ .1308, 18.316, .3118, 7.665, .5795, 3.147, .0000, .000, -.0226],
1121	'N':[ .5917, 18.511, 1.1828, 6.747, .8801, 2.214, .0000, .000, .0229, 2.00]}, #really Dy+2
1122	'Dy+2':{'M':[ .1308, 18.316, .3118, 7.665, .5795, 3.147, .0000, .000, -.0226],
1123	'N':[ .5917, 18.511, 1.1828, 6.747, .8801, 2.214, .0000, .000, .0229, 2.00]},
1124	'Dy+3':{'M':[ .1157, 15.073, .3270, 6.799, .5821, 3.020, .0000, .000, -.0249],
1125	'N':[ .2523, 18.517, 1.0914, 6.736, .9345, 2.208, .0000, .000, .0250, 2.00]},
1126	'Ho':{'M':[ .0995, 18.176, .3305, 7.856, .5921, 2.980, .0000, .000, -.0230],
1127	'N':[ .5094, 18.515, 1.1234, 6.706, .8727, 2.159, .0000, .000, .0242, 2.00]}, #really Ho+2
1128	'Ho+2':{'M':[ .0995, 18.176, .3305, 7.856, .5921, 2.980, .0000, .000, -.0230],
1129	'N':[ .5094, 18.515, 1.1234, 6.706, .8727, 2.159, .0000, .000, .0242, 2.00]},
1130	'Ho+3':{'M':[ .0566, 18.318, .3365, 7.688, .6317, 2.943, .0000, .000, -.0248],
1131	'N':[ .2188, 18.516, 1.0240, 6.707, .9251, 2.161, .0000, .000, .0268, 2.00]},
1132	'Er':{'M':[ .1122, 18.122, .3462, 6.911, .5649, 2.761, .0000, .000, -.0235],
1133	'N':[ .4693, 18.528, 1.0545, 6.649, .8679, 2.120, .0000, .000, .0261, 2.00]}, #really Er+2
1134	'Er+2':{'M':[ .1122, 18.122, .3462, 6.911, .5649, 2.761, .0000, .000, -.0235],
1135	'N':[ .4693, 18.528, 1.0545, 6.649, .8679, 2.120, .0000, .000, .0261, 2.00]},
1136	'Er+3':{'M':[ .0586, 17.980, .3540, 7.096, .6126, 2.748, .0000, .000, -.0251],
1137	'N':[ .1710, 18.534, .9879, 6.625, .9044, 2.100, .0000, .000, .0278, 2.00]},
1138	'Tm':{'M':[ .0983, 18.324, .3380, 6.918, .5875, 2.662, .0000, .000, -.0241],
1139	'N':[ .4198, 18.542, .9959, 6.600, .8593, 2.082, .0000, .000, .0284, 2.00]}, #really TTm+2
1140	'Tm+2':{'M':[ .0983, 18.324, .3380, 6.918, .5875, 2.662, .0000, .000, -.0241],
1141	'N':[ .4198, 18.542, .9959, 6.600, .8593, 2.082, .0000, .000, .0284, 2.00]},
1142	'Tm+3':{'M':[ .0581, 15.092, .2787, 7.801, .6854, 2.793, .0000, .000, -.0224],
1143	'N':[ .1760, 18.542, .9105, 6.579, .8970, 2.062, .0000, .000, .0294, 2.00]},
1144	'Yb':{'M':[ .0855, 18.512, .2943, 7.373, .6412, 2.678, .0000, .000, -.0213],
1145	'N':[ .3852, 18.550, .9415, 6.551, .8492, 2.043, .0000, .000, .0301, 2.00]},
1146	'Yb+2':{'M':[ .0855, 18.512, .2943, 7.373, .6412, 2.678, .0000, .000, -.0213], #really Yb+2
1147	'N':[ .3852, 18.550, .9415, 6.551, .8492, 2.043, .0000, .000, .0301, 2.00]},
1148	'Yb+3':{'M':[ .0416, 16.095, .2849, 7.834, .6961, 2.672, .0000, .000, -.0229],
1149	'N':[ .1570, 18.555, .8484, 6.540, .8880, 2.037, .0000, .000, .0318, 2.00]},
1150	'U':{'M': [ .5058, 23.288, 1.3464, 7.003, -.8724, 4.868, .0000, .000, .0192],
1151	'N': [ 4.1582, 16.534, 2.4675, 5.952, -.0252, .765, .0000, .000, .0057, 2.00]}, #really U+3
1152	'U+3':{'M': [ .5058, 23.288, 1.3464, 7.003, -.8724, 4.868, .0000, .000, .0192],
1153	'N': [ 4.1582, 16.534, 2.4675, 5.952, -.0252, .765, .0000, .000, .0057, 2.00]},
1154	'U+4':{'M': [ .3291, 23.548, 1.0836, 8.454, -.4340, 4.120, .0000, .000, .0214],
1155	'N': [ 3.7449, 13.894, 2.6453, 4.863, -.5218, 3.192, .0000, .000, .0009, 2.00]},
1156	'U+5':{'M': [ .3650, 19.804, 3.2199, 6.282, -2.6077, 5.301, .0000, .000, .0233],
1157	'N': [ 3.0724, 12.546, 2.3076, 5.231, -.0644, 1.474, .0000, .000, .0035, 2.00]},
1158	'Np':{'M':[ .5157, 20.865, 2.2784, 5.893, -1.8163, 4.846, .0000, .000, .0211],
1159	'N':[ 3.7170, 15.133, 2.3216, 5.503, -.0275, .800, .0000, .000, .0052, 2.00]}, #really Np+3
1160	'Np+3':{'M':[ .5157, 20.865, 2.2784, 5.893, -1.8163, 4.846, .0000, .000, .0211],
1161	'N':[ 3.7170, 15.133, 2.3216, 5.503, -.0275, .800, .0000, .000, .0052, 2.00]},
1162	'Np+4':{'M':[ .4206, 19.805, 2.8004, 5.978, -2.2436, 4.985, .0000, .000, .0228],
1163	'N':[ 2.9203, 14.646, 2.5979, 5.559, -.0301, .367, .0000, .000, .0141, 2.00]},
1164	'Np+5':{'M':[ .3692, 18.190, 3.1510, 5.850, -2.5446, 4.916, .0000, .000, .0248],
1165	'N':[ 2.3308, 13.654, 2.7219, 5.494, -.1357, .049, .0000, .000, .1224, 2.00]},
1166	'Np+6':{'M':[ .2929, 17.561, 3.4866, 5.785, -2.8066, 4.871, .0000, .000, .0267],
1167	'N':[ 1.8245, 13.180, 2.8508, 5.407, -.1579, .044, .0000, .000, .1438, 2.00]},
1168	'Pu':{'M':[ .3840, 16.679, 3.1049, 5.421, -2.5148, 4.551, .0000, .000, .0263],
1169	'N':[ 2.0885, 12.871, 2.5961, 5.190, -.1465, .039, .0000, .000, .1343, 2.00]}, #really Pu+3
1170	'Pu+3':{'M':[ .3840, 16.679, 3.1049, 5.421, -2.5148, 4.551, .0000, .000, .0263],
1171	'N':[ 2.0885, 12.871, 2.5961, 5.190, -.1465, .039, .0000, .000, .1343, 2.00]},
1172	'Pu+4':{'M':[ .4934, 16.836, 1.6394, 5.638, -1.1581, 4.140, .0000, .000, .0248],
1173	'N':[ 2.7244, 12.926, 2.3387, 5.163, -.1300, .046, .0000, .000, .1177, 2.00]},
1174	'Pu+5':{'M':[ .3888, 16.559, 2.0362, 5.657, -1.4515, 4.255, .0000, .000, .0267],
1175	'N':[ 2.1409, 12.832, 2.5664, 5.132, -.1338, .046, .0000, .000, .1210, 2.00]},
1176	'Pu+6':{'M':[ .3172, 16.051, 3.4654, 5.351, -2.8102, 4.513, .0000, .000, .0281],
1177	'N':[ 1.7262, 12.324, 2.6652, 5.066, -.1695, .041, .0000, .000, .1550, 2.00]},
1178	'Am':{'M':[ .4743, 21.776, 1.5800, 5.690, -1.0779, 4.145, .0000, .000, .0218],
1179	'N':[ 3.5237, 15.955, 2.2855, 5.195, -.0142, .585, .0000, .000, .0033, 2.00]}, #really Am+3
1180	'Am+2':{'M':[ .4743, 21.776, 1.5800, 5.690, -1.0779, 4.145, .0000, .000, .0218],
1181	'N':[ 3.5237, 15.955, 2.2855, 5.195, -.0142, .585, .0000, .000, .0033, 2.00]},
1182	'Am+3':{'M':[ .4239, 19.574, 1.4573, 5.872, -.9052, 3.968, .0000, .000, .0238],
1183	'N':[ 2.8622, 14.733, 2.4099, 5.144, -.1326, .031, .0000, .000, .1233, 2.00]},
1184	'Am+4':{'M':[ .3737, 17.862, 1.3521, 6.043, -.7514, 3.720, .0000, .000, .0258],
1185	'N':[ 2.4141, 12.948, 2.3687, 4.945, -.2490, .022, .0000, .000, .2371, 2.00]},
1186	'Am+5':{'M':[ .2956, 17.372, 1.4525, 6.073, -.7755, 3.662, .0000, .000, .0277],
1187	'N':[ 2.0109, 12.053, 2.4155, 4.836, -.2264, .027, .0000, .000, .2128, 2.00]},
1188	'Am+6':{'M':[ .2302, 16.953, 1.4864, 6.116, -.7457, 3.543, .0000, .000, .0294],
1189	'N':[ 1.6778, 11.337, 2.4531, 4.725, -.2043, .034, .0000, .000, .1892, 2.00]},
1190	'Am+7':{'M':[ .3601, 12.730, 1.9640, 5.120, -1.3560, 3.714, .0000, .000, .0316],
1191	'N':[ 1.8845, 9.161, 2.0746, 4.042, -.1318, 1.723, .0000, .000, .0020, 2.00]},
1192	}
1193
1194	pass # placed here so that the following is not processed by Sphinx as a doc string
1195	''' # unused unused terms follow
1196	j<0>
1197	W_6s15d5 FFj0A=0.3811 FFj0a=62.707 FFj0B=0.7523 FFj0b=21.434 FFj0C=12.5449 FFj0c=2.702 FFj0D=12.4130 FFj0d=2.674 FFj0E=0.0023 0.0365
1198	W_6s25d4 FFj0A=0.3653 FFj0a=53.965 FFj0B=0.7926 FFj0b=20.078 FFj0C=0.8142 FFj0c=3.030 FFj0D=0.6581 FFj0d=2.476 FFj0E=0.0023 0.0247
1199	W1p_6s15d4 FFj0A=0.3834 FFj0a=46.233 FFj0B=0.7890 FFj0b=19.278 FFj0C=1.4650 FFj0c=2.947 FFj0D=1.2945 FFj0d=2.628 FFj0E=0.0022 0.0138
1200	Re_6s15d6 FFj0A=0.3691 FFj0a=53.934 FFj0B=0.7837 FFj0b=18.790 FFj0C=9.1491 FFj0c=2.558 FFj0D=8.9983 FFj0d=2.517 FFj0E=0.0027 0.0333
1201	Re_6s25d5 FFj0A=0.3548 FFj0a=47.108 FFj0B=0.8210 FFj0b=17.769 FFj0C=9.8674 FFj0c=2.599 FFj0D=9.6938 FFj0d=2.556 FFj0E=0.0027 0.0248
1202	Re1p_6s15d5 FFj0A=0.3736 FFj0a=41.151 FFj0B=0.8160 FFj0b=17.158 FFj0C=7.0396 FFj0c=2.642 FFj0D=6.8523 FFj0d=2.577 FFj0E=0.0026 0.0139
1203	Os_6s15d7 FFj0A=0.3571 FFj0a=47.458 FFj0B=0.8123 FFj0b=16.770 FFj0C=1.2072 FFj0c=2.556 FFj0D=1.0404 FFj0d=2.211 FFj0E=0.0033 0.0314
1204	Os_6s25d6 FFj0A=0.3467 FFj0a=41.778 FFj0B=0.8458 FFj0b=15.918 FFj0C=5.6370 FFj0c=2.459 FFj0D=5.4472 FFj0d=2.381 FFj0E=0.0032 0.0222
1205	Os1p_6s15d6 FFj0A=0.3666 FFj0a=36.997 FFj0B=0.8390 FFj0b=15.425 FFj0C=2.6944 FFj0c=2.537 FFj0D=2.4916 FFj0d=2.360 FFj0E=0.0031 0.0140
1206	Ir_6s15d8 FFj0A=0.3492 FFj0a=42.195 FFj0B=0.8350 FFj0b=15.113 FFj0C=5.1496 FFj0c=2.279 FFj0D=4.9686 FFj0d=2.201 FFj0E=0.0038 0.0296
1207	Ir_6s25d7 FFj0A=0.3400 FFj0a=37.499 FFj0B=0.8675 FFj0b=14.402 FFj0C=2.3703 FFj0c=2.370 FFj0D=2.1661 FFj0d=2.177 FFj0E=0.0037 0.0214
1208	Ir1p_6s15d7 FFj0A=0.3604 FFj0a=33.570 FFj0B=0.8597 FFj0b=13.993 FFj0C=2.1686 FFj0c=2.412 FFj0D=1.9518 FFj0d=2.188 FFj0E=0.0036 0.0142
1209	j<2>
1210	W_6s15d5 FFj2A=6.9289 FFj2a=53.425 FFj2B=7.2157 FFj2b=20.016 FFj2C=5.7754 FFj2c=6.543 FFj2D=4.2114 FFj2d=5.854 FFj2E=0.0036 0.0398
1211	W_6s25d4 FFj2A=5.4017 FFj2a=47.110 FFj2B=6.9113 FFj2b=18.760 FFj2C=7.0586 FFj2c=6.363 FFj2D=5.4525 FFj2d=5.802 FFj2E=0.0040 0.0400
1212	W1p_6s15d4 FFj2A=4.5118 FFj2a=41.281 FFj2B=6.7136 FFj2b=17.964 FFj2C=7.6331 FFj2c=6.269 FFj2D=6.0365 FFj2d=5.758 FFj2E=0.0042 0.0405
1213	Re_6s15d6 FFj2A=5.5830 FFj2a=46.852 FFj2B=6.4516 FFj2b=17.855 FFj2C=5.0609 FFj2c=6.037 FFj2D=3.5427 FFj2d=5.312 FFj2E=0.0040 0.0334
1214	Re_6s25d5 FFj2A=4.4322 FFj2a=41.798 FFj2B=6.2063 FFj2b=16.844 FFj2C=9.8763 FFj2c=5.751 FFj2D=8.3294 FFj2d=5.406 FFj2E=0.0043 0.0327
1215	Re1p_6s15d5 FFj2A=3.7875 FFj2a=37.254 FFj2B=6.0587 FFj2b=16.264 FFj2C=6.9896 FFj2c=5.786 FFj2D=5.4457 FFj2d=5.279 FFj2E=0.0045 0.0329
1216	Os_6s15d7 FFj2A=4.6511 FFj2a=41.610 FFj2B=5.8194 FFj2b=16.062 FFj2C=6.7172 FFj2c=5.447 FFj2D=5.2689 FFj2d=4.986 FFj2E=0.0043 0.0274
1217	Os_6s25d6 FFj2A=3.7421 FFj2a=37.491 FFj2B=5.6137 FFj2b=15.256 FFj2C=10.0488 FFj2c=5.293 FFj2D=8.5683 FFj2d=4.991 FFj2E=0.0046 0.0259
1218	Os1p_6s15d6 FFj2A=3.2611 FFj2a=33.818 FFj2B=5.4945 FFj2b=14.808 FFj2C=5.7610 FFj2c=5.391 FFj2D=4.2811 FFj2d=4.827 FFj2E=0.0048 0.0261
1219	Ir_6s15d8 FFj2A=3.9372 FFj2a=37.508 FFj2B=5.2846 FFj2b=14.661 FFj2C=3.7267 FFj2c=5.263 FFj2D=2.3158 FFj2d=4.416 FFj2E=0.0045 0.0217
1220	Ir_6s25d7 FFj2A=3.2263 FFj2a=33.922 FFj2B=5.1086 FFj2b=13.921 FFj2C=6.5993 FFj2c=4.978 FFj2D=5.1841 FFj2d=4.549 FFj2E=0.0048 0.0203
1221	Ir1p_6s15d7 FFj2A=2.8732 FFj2a=30.809 FFj2B=5.0094 FFj2b=13.522 FFj2C=6.8656 FFj2c=4.933 FFj2D=5.4669 FFj2d=4.526 FFj2E=0.0050 0.0199
1222
1223	'''

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