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edge_tables.py
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edge_tables.py
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#
# source of parts of this file:
# http://prestopronto.googlecode.com/svn/trunk/source/tables.py
# (accessed 08 January 2013)
#
# based on:
# "Gwyn P. Williams in
# 'X-ray Data Booklet; Section 1.1 - Electtron Binding Energies'
# ",
# http://xdb.lbl.gov/Section1/Sec_1-1.html
#
# source part of:
# "Prestopronto - Software for analysis of Quick EXAFS and Dispersive XAFS data",
# by Carmelo Pristipino, European Synchrotron Radiation Facility - ESRF, France
# (http://www.esrf.eu/computing/scientific/PRESTOPRONTO/Prestopronto.htm)
#
## dspacing = {"Si 111": 3.13467, "Si 311" :1.63702, "Si 511" :1.04514 }
## elements = ["", "H" , "He", "Li", "Be", "B" , "C" , "N" , "O" , "F" , "Ne", "Na", "Mg", "Al", "Si", "P" , "S" , "Cl", "Ar", "K" , "Ca", "Sc", "Ti", "V" , "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y" , "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I" , "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W" , "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U"]
## Transition = [ {"K": "1s"}, {"L1": "2s"}, {"L2": "2p1/2"}, {"L3": "2p3/2"}, {"M1": "3s"}, {"M2": "3p1/2"}, {"M3": "3p3/2 "}, {"M4": "3d3/2"}, {"M5": "3d5/2"}, {"N1": "4s"}, {"N2": "4p1/2"}, {"N3": "4p3/2"}, {"N4": "4d3/2"}, {"N5": "4d5/2"}, {"N6": "4f5/2"}, {"N7": "4f7/2"}, {"O1": "5s"}, {"O2": "5p1/2 "}, {"O3": "5p3/2"}, {"O4": "5d3/2"}, {"O5": "5d5/2"}, {"P1": "6s"}, {"P2": "6p1/2"}, {"P3": "6p3/2"} ],
QNTransition = ["K","L1","L2","L3"]
edgeEnergy ={
"H" : [13.6 ],
"He" : [24.6 ],
"Li" : [54.7 ],
"Be" : [111.5 ],
"B" : [188 ],
"C" : [284.2 ],
"N" : [409.9 , 37.3 ],
"O" : [543.1 , 41.6 ],
"F" : [696.7],
"Ne" : [870.2 , 48.5 , 21.7 , 21.6 ],
"Na" : [1070.8 , 63.5 , 30.65 , 30.81 ],
"Mg" : [1303.0 , 88.7 , 49.78 , 49.50 ],
"Al" : [1559.6 , 117.8 , 72.95 , 72.55 ],
"Si" : [1839 , 149.7 , 99.82 , 99.42 ],
"P" : [2145.5 , 189 , 136 , 135 ],
"S" : [2472 , 230.9 , 163.6 , 162.5 ],
"Cl" : [2822.4 , 270 , 202 , 200 ],
"Ar" : [3205.9 , 326.3 , 250.6 , 248.4 , 29.3 , 15.9 , 15.7 ],
"K" : [3608.4 , 378.6 , 297.3 , 294.6 , 34.8 , 18.3 , 18.3 ],
"Ca" : [4038.5 , 438.4 , 349.7 , 346.2 , 44.3 , 25.4 , 25.4 ],
"Sc" : [4492 , 498.0 , 403.6 , 398.7 , 51.1 , 28.3 , 28.3 ],
"Ti" : [4966 , 560.9 , 460.2 , 453.8 , 58.7 , 32.6 , 32.6 ],
"V" : [5465 , 626.7 , 519.8 , 512.1 , 66.3 , 37.2 , 37.2 ],
"Cr" : [5989 , 696.0 , 583.8 , 574.1 , 74.1 , 42.2 , 42.2 ],
"Mn" : [6539 , 769.1 , 649.9 , 638.7 , 82.3 , 47.2 , 47.2 ],
"Fe" : [7112 , 844.6 , 719.9 , 706.8 , 91.3 , 52.7 , 52.7 ],
"Co" : [7709 , 925.1 , 793.2 , 778.1 , 101.0 , 58.9 , 59.9 ],
"Ni" : [8333 , 1008.6 , 870.0 , 852.7 , 110.8 , 68.0 , 66.2 ],
"Cu" : [8979 , 1096.7 , 952.3 , 932.7 , 122.5 , 77.3 , 75.1 ],
"Zn" : [9659 , 1196.2 , 1044.9 , 1021.8 , 139.8 , 91.4 , 88.6 , 10.2 , 10.1 ],
"Ga" : [10367 , 1299.0 , 1143.2 , 1116.4 , 159.5 , 103.5 , 100.0 , 18.7 , 18.7 ],
"Ge" : [11103 , 1414.6 , 1248.1 , 1217.0 , 180.1 , 124.9 , 120.8 , 29.8 , 29.2 ],
"As" : [11867 , 1527.0 , 1359.1 , 1323.6 , 204.7 , 146.2 , 141.2 , 41.7 , 41.7 ],
"Se" : [12658 , 1652.0 , 1474.3 , 1433.9 , 229.6 , 166.5 , 160.7 , 55.5 , 54.6 ],
"Br" : [13474 , 1782 , 1596 , 1550 , 257 , 189 , 182 , 70 , 69 ],
"Kr" : [14326 , 1921 , 1730.9 , 1678.4 , 292.8 , 222.2 , 214.4 , 95.0 , 93.8 , 27.5 , 14.1 , 14.1 ],
"Rb" : [15200 , 2065 , 1864 , 1804 , 326.7 , 248.7 , 239.1 , 113.0 , 112 , 30.5 , 16.3 , 15.3 ],
"Sr" : [16105 , 2216 , 2007 , 1940 , 358.7 , 280.3 , 270.0 , 136.0 , 134.2 , 38.9 , 21.3 , 20.1 ],
"Y" : [17038 , 2373 , 2156 , 2080 , 392.0 , 310.6 , 298.8 , 157.7 , 155.8 , 43.8 , 24.4 , 23.1 ],
"Zr" : [17998 , 2532 , 2307 , 2223 , 430.3 , 343.5 , 329.8 , 181.1 , 178.8 , 50.6 , 28.5 , 27.1 ],
"Nb" : [18986 , 2698 , 2465 , 2371 , 466.6 , 376.1 , 360.6 , 205.0 , 202.3 , 56.4 , 32.6 , 30.8 ],
"Mo" : [20000 , 2866 , 2625 , 2520 , 506.3 , 411.6 , 394.0 , 231.1 , 227.9 , 63.2 , 37.6 , 35.5 ],
"Tc" : [21044 , 3043 , 2793 , 2677 , 544 , 447.6 , 417.7 , 257.6 , 253.9 , 69.5 , 42.3 , 39.9 ],
"Ru" : [22117 , 3224 , 2967 , 2838 , 586.1 , 483.5 , 461.4 , 284.2 , 280.0 , 75.0 , 46.3 , 43.2 ],
"Rh" : [23220 , 3412 , 3146 , 3004 , 628.1 , 521.3 , 496.5 , 311.9 , 307.2 , 81.4 , 50.5 , 47.3 ],
"Pd" : [24350 , 3604 , 3330 , 3173 , 671.6 , 559.9 , 532.3 , 340.5 , 335.2 , 87.1 , 55.7 , 50.9 ],
"Ag" : [25514 , 3806 , 3524 , 3351 , 719.0 , 603.8 , 573.0 , 374.0 , 368.3 , 97.0 , 63.7 , 58.3 ],
"Cd" : [26711 , 4018 , 3727 , 3538 , 772.0 , 652.6 , 618.4 , 411.9 , 405.2 , 109.8 , 63.9 , 63.9 , 11.7 , 10.7 ],
"In" : [27940 , 4238 , 3938 , 3730 , 827.2 , 703.2 , 665.3 , 451.4 , 443.9 , 122.9 , 73.5 , 73.5 , 17.7 , 16.9 ],
"Sn" : [29200 , 4465 , 4156 , 3929 , 884.7 , 756.5 , 714.6 , 493.2 , 484.9 , 137.1 , 83.6 , 83.6 , 24.9 , 23.9 ],
"Sb" : [30491 , 4698 , 4380 , 4132 , 946 , 812.7 , 766.4 , 537.5 , 528.2 , 153.2 , 95.6 , 95.6 , 33.3 , 32.1 ],
"Te" : [31814 , 4939 , 4612 , 4341 , 1006 , 870.8 , 820.0 , 583.4 , 573.0 , 169.4 , 103.3 , 103.3 , 41.9 , 40.4 ],
"I" : [33169 , 5188 , 4852 , 4557 , 1072 , 931 , 875 , 630.8 , 619.3 , 186 , 123 , 123 , 50.6 , 48.9 ],
"Xe" : [34561 , 5453 , 5107 , 4786 , 1148.7 , 1002.1 , 940.6 , 689.0 , 676.4 , 213.2 , 146.7 , 145.5 , 69.5 , 67.5 , 23.3 , 13.4 , 12.1 ],
"Cs" : [35985 , 5714 , 5359 , 5012 , 1211 , 1071 , 1003 , 740.5 , 726.6 , 232.3 , 172.4 , 161.3 , 79.8 , 77.5 , 22.7 , 14.2 , 12.1 ],
"Ba" : [37441 , 5989 , 5624 , 5247 , 1293 , 1137 , 1063 , 795.7 , 780.5 , 253.5 , 192 , 178.6 , 92.6 , 89.9 , 30.3 , 17.0 , 14.8 ],
"La" : [38925 , 6266 , 5891 , 5483 , 1362 , 1209 , 1128 , 853 , 836 , 274.7 , 205.8 , 196.0 , 105.3 , 102.5 , 34.3 , 19.3 , 16.8 ],
"Ce" : [40443 , 6549 , 6164 , 5723 , 1436 , 1274 , 1187 , 902.4 , 883.8 , 291.0 , 223.2 , 206.5 , 109 , 0.1 , 0.1 , 37.8 , 19.8 , 17.0 ],
"Pr" : [41991 , 6835 , 6440 , 5964 , 1511 , 1337 , 1242 , 948.3 , 928.8 , 304.5 , 236.3 , 217.6 , 115.1 , 115.1 , 2.0 , 2.0 , 37.4 , 22.3 , 22.3 ],
"Nd" : [43569 , 7126 , 6722 , 6208 , 1575 , 1403 , 1297 , 1003.3 , 980.4 , 319.2 , 243.3 , 224.6 , 120.5 , 120.5 , 1.5 , 1.5 , 37.5 , 21.1 , 21.1 ],
"Pm" : [45184 , 7428 , 7013 , 6459 , 1471 , 1357 , 1052 , 1027 , 242 , 242 , 120 , 120 ],
"Sm" : [46834 , 7737 , 7312 , 6716 , 1723 , 1541 , 1420 , 1110.9 , 1083.4 , 347.2 , 265.6 , 247.4 , 129 , 129 , 5.2 , 5.2 , 37.4 , 21.3 , 21.3 ],
"Eu" : [48519 , 8052 , 7617 , 6977 , 1800 , 1614 , 1481 , 1158.6 , 1127.5 , 360 , 284 , 257 , 133 , 127.7 , 0 , 0 , 32 , 22 , 22 ],
"Gd" : [50239 , 8376 , 7930 , 7243 , 1881 , 1688 , 1544 , 1221.9 , 1189.6 , 378.6 , 286 , 271 , 142.6 , 8.6 , 8.6 , 36 , 28 , 21 ],
"Tb" : [51996 , 8708 , 8252 , 7514 , 1968 , 1768 , 1611 , 1276.9 , 1241.1 , 396.0 , 322.4 , 284.1 , 150.5 , 150.5 , 7.7 , 2.4 , 45.6 , 28.7 , 22.6 ],
"Dy" : [53789 , 9046 , 8581 , 7790 , 2047 , 1842 , 1676 , 1333 , 1292.6 , 414.2 , 333.5 , 293.2 , 153.6 , 153.6 , 8.0 , 4.3 , 49.9 , 26.3 , 26.3 ],
"Ho" : [55618 , 9394 , 8918 , 8071 , 2128 , 1923 , 1741 , 1392 , 1351 , 432.4 , 343.5 , 308.2 , 160 , 160 , 8.6 , 5.2 , 49.3 , 30.8 , 24.1 ],
"Er" : [57486 , 9751 , 9264 , 8358 , 2207 , 2006 , 1812 , 1453 , 1409 , 449.8 , 366.2 , 320.2 , 167.6 , 167.6 , 4.7 , 50.6 , 31.4 , 24.7 ],
"Tm" : [59390 , 10116 , 9617 , 8648 , 2307 , 2090 , 1885 , 1515 , 1468 , 470.9 , 385.9 , 332.6 , 175.5 , 175.5 , 4.6 , 54.7 , 31.8 , 25.0 ],
"Yb" : [61332 , 10486 , 9978 , 8944 , 2398 , 2173 , 1950 , 1576 , 1528 , 480.5 , 388.7 , 339.7 , 191.2 , 182.4 , 2.5 , 1.3 , 52.0 , 30.3 , 24.1 ],
"Lu" : [63314 , 10870 , 10349 , 9244 , 2491 , 2264 , 2024 , 1639 , 1589 , 506.8 , 412.4 , 359.2 , 206.1 , 196.3 , 8.9 , 7.5 , 57.3 , 33.6 , 26.7 ],
"Hf" : [65351 , 11271 , 10739 , 9561 , 2601 , 2365 , 2108 , 1716 , 1662 , 538 , 438.2 , 380.7 , 220.0 , 211.5 , 15.9 , 14.2 , 64.2 , 38 , 29.9 ],
"Ta" : [67416 , 11682 , 11136 , 9881 , 2708 , 2469 , 2194 , 1793 , 1735 , 563.4 , 463.4 , 400.9 , 237.9 , 226.4 , 23.5 , 21.6 , 69.7 , 42.2 , 32.7 ],
"W" : [69525 , 12100 , 11544 , 10207 , 2820 , 2575 , 2281 , 1872 , 1809 , 594.1 , 490.4 , 423.6 , 255.9 , 243.5 , 33.6 , 31.4 , 75.6 , 45.3 , 36.8 ],
"Re" : [71676 , 12527 , 11959 , 10535 , 2932 , 2682 , 2367 , 1949 , 1883 , 625.4 , 518.7 , 446.8 , 273.9 , 260.5 , 42.9 , 40.5 , 83 , 45.6 , 34.6 ],
"Os" : [73871 , 12968 , 12385 , 10871 , 3049 , 2792 , 2457 , 2031 , 1960 , 658.2 , 549.1 , 470.7 , 293.1 , 278.5 , 53.4 , 50.7 , 84 , 58 , 44.5 ],
"Ir" : [76111 , 13419 , 12824 , 11215 , 3174 , 2909 , 2551 , 2116 , 2040 , 691.1 , 577.8 , 495.8 , 311.9 , 296.3 , 63.8 , 60.8 , 95.2 , 63.0 , 48.0 ],
"Pt" : [78395 , 13880 , 13273 , 11564 , 3296 , 3027 , 2645 , 2202 , 2122 , 725.4 , 609.1 , 519.4 , 331.6 , 314.6 , 74.5 , 71.2 , 101.7 , 65.3 , 51.7 ],
"Au" : [80725 , 14353 , 13734 , 11919 , 3425 , 3148 , 2743 , 2291 , 2206 , 762.1 , 642.7 , 546.3 , 353.2 , 335.1 , 87.6 , 84.0 , 107.2 , 74.2 , 57.2 ],
"Hg" : [83102 , 14839 , 14209 , 12284 , 3562 , 3279 , 2847 , 2385 , 2295 , 802.2 , 680.2 , 576.6 , 378.2 , 358.8 , 104.0 , 99.9 , 127 , 83.1 , 64.5 , 9.6 , 7.8 ],
"Tl" : [85530 , 15347 , 14698 , 12658 , 3704 , 3416 , 2957 , 2485 , 2389 , 846.2 , 720.5 , 609.5 , 405.7 , 385.0 , 122.2 , 117.8 , 136.0 , 94.6 , 73.5 , 14.7 , 12.5 ],
"Pb" : [88005 , 15861 , 15200 , 13035 , 3851 , 3554 , 3066 , 2586 , 2484 , 891.8 , 761.9 , 643.5 , 434.3 , 412.2 , 141.7 , 136.9 , 147 , 106.4 , 83.3 , 20.7 , 18.1 ],
"Bi" : [90524 , 16388 , 15711 , 13419 , 3999 , 3696 , 3177 , 2688 , 2580 , 939 , 805.2 , 678.8 , 464.0 , 440.1 , 162.3 , 157.0 , 159.3 , 119.0 , 92.6 , 26.9 , 23.8 ],
"Po" : [93105 , 16939 , 16244 , 13814 , 4149 , 3854 , 3302 , 2798 , 2683 , 995 , 851 , 705 , 500 , 473 , 184 , 184 , 177 , 132 , 104 , 31 , 31 ],
"At" : [95730 , 17493 , 16785 , 14214 , 4317 , 4008 , 3426 , 2909 , 2787 , 1042 , 886 , 740 , 533 , 507 , 210 , 210 , 195 , 148 , 115 , 40 , 40 ],
"Rn" : [98404 , 18049 , 17337 , 14619 , 4482 , 4159 , 3538 , 3022 , 2892 , 1097 , 929 , 768 , 567 , 541 , 238 , 238 , 214 , 164 , 127 , 48 , 48 , 26 ],
"Fr" : [101137 , 18639 , 17907 , 15031 , 4652 , 4327 , 3663 , 3136 , 3000 , 1153 , 980 , 810 , 603 , 577 , 268 , 268 , 234 , 182 , 140 , 58 , 58 , 34 , 15 ,15 ],
"Ra" : [103922 , 19237 , 18484 , 15444 , 4822 , 4490 , 3792 , 3248 , 3105 , 1208 , 1058 , 879 , 636 , 603 , 299 , 299 , 254 , 200 , 153 , 68 , 68 , 44 , 19 ,19 ],
"Ac" : [106755 , 19840 , 19083 , 15871 , 5002 , 4656 , 3909 , 3370 , 3219 , 1269 , 1080 , 890 , 675 , 639 , 319 , 319 , 272 , 215 , 167 , 80 , 80 ],
"Th" : [109651 , 20472 , 19693 , 16300 , 5182 , 4830 , 4046 , 3491 , 3332 , 1330 , 1168 , 966.4 , 712.1 , 675.2 , 342.4 , 333.1 , 290 , 229 , 182 , 92.5 , 85.4 , 41.4 , 24.5 ,16.6 ],
"Pa" : [112601 , 21105 , 20314 , 16733 , 5367 , 5001 , 4174 , 3611 , 3442 , 1387 , 1224 , 1007 , 743 , 708 , 371 , 360 , 310 , 232 , 232 , 94 , 94 ],
"U" : [115606 , 21757 , 20948 , 17166 , 5548 , 5182 , 4303 , 3728 , 3552 , 1439 , 1271 , 1043 , 778.3 , 736.2 , 388.2 , 377.4 , 321 , 257 , 192 , 102.8 , 94.2 , 43.9 , 26.8 ,16.8 ]}
#
# edges accessible at the beamline (here AS-XAS beamline (4.9-40 keV))
# (note: M-edges of Ac, Th, Pa, U excluded)
#
edgesAvailable = ["Ti-K", "V-K", "Cr-K", "Mn-K", "Fe-K", "Co-K", "Ni-K",
"Cu-K", "Zn-K", "Ga-K", "As-K", "Se-K", "Br-K", "Kr-K",
"Rb-K", "Sr-K", "Y-K", "Zr-K", "Nb-K", "Mo-K", "Tc-K",
"Ru-K", "Rh-K", "Pd-K", "Ag-K", "Cd-K", "In-K", "Sn-K",
"Sb-K", "Te-K", "Te-L1", "I-K", "I-L1", "I-L2", "Xe-K",
"Xe-L1", "Xe-L2", "Cs-K", "Cs-L1", "Cs-L2", "Cs-L3",
"Ba-K", "Ba-L1", "Ba-L2", "Ba-L3",
"La-K", "La-L1", "La-L2", "La-L3",
"Ce-K", "Ce-L1", "Ce-L2", "Ce-L3",
"Pr-K", "Pr-L1", "Pr-L2", "Pr-L3",
"Nd-L1", "Nd-L2", "Nd-L3",
"Pm-L1", "Pm-L2", "Pm-L3",
"Sm-L1", "Sm-L2", "Sm-L3",
"Eu-L1", "Eu-L2", "Eu-L3",
"Gd-L1", "Gd-L2", "Gd-L3",
"Tb-L1", "Tb-L2", "Tb-L3",
"Dy-L1", "Dy-L2", "Dy-L3",
"Ho-L1", "Ho-L2", "Ho-L3",
"Er-L1", "Er-L2", "Er-L3",
"Tm-L1", "Tm-L2", "Tm-L3",
"Yb-L1", "Yb-L2", "Yb-L3",
"Lu-L1", "Lu-L2", "Lu-L3",
"Hf-L1", "Hf-L2", "Hf-L3",
"Ta-L1", "Ta-L2", "Ta-L3",
"W-L1", "W-L2", "W-L3",
"Re-L1", "Re-L2", "Re-L3",
"Os-L1", "Os-L2", "Os-L3",
"Ir-L1", "Ir-L2", "Ir-L3",
"Pt-L1", "Pt-L2", "Pt-L3",
"Au-L1", "Au-L2", "Au-L3",
"Hg-L1", "Hg-L2", "Hg-L3",
"Tl-L1", "Tl-L2", "Tl-L3",
"Pb-L1", "Pb-L2", "Pb-L3",
"Bi-L1", "Bi-L2", "Bi-L3",
"Po-L1", "Po-L2", "Po-L3",
"At-L1", "At-L2", "At-L3",
"Rn-L1", "Rn-L2", "Rn-L3",
"Fr-L1", "Fr-L2", "Fr-L3",
"Th-L1", "Th-L2", "Th-L3",
"Pa-L1", "Pa-L2", "Pa-L3",
"U-L1", "U-L2", "U-L3"
]