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38 package ffx.xray.scatter;
39
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49
50 public class XrayParametersSuCoppens {
51
52
53
54
55 public static final String[] atoms = {
56 "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl",
57 "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As",
58 "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In",
59 "Sn", "Sb", "Te", "I", "Xe", "Li+", "Be2+", "Cv", "O-", "F-", "Na+", "Mg2+", "Al3+", "Si0",
60 "Si4+", "Cl-", "K+", "Ca2+", "Sc3+", "Ti2+", "Ti3+", "Ti4+", "V2+", "V3+", "V5+", "Cr2+",
61 "Cr3+", "Mn2+", "Mn3+", "Mn4+", "Fe2+", "Fe3+", "Co2+", "Co3+", "Ni2+", "Ni3+", "Cu+", "Cu2+",
62 "Zn2+", "Ga3+", "Ge4+", "Br-", "Rb+", "Sr2+", "Y3+", "Zr4+", "Nb3+", "Nb5+", "Mo3+", "Mo6+",
63 "Ru3+", "Ru4+", "Rh3+", "Rh4+", "Pd2+", "Pd4+", "Ag+", "Ag2+", "Cd2+", "In3+", "Sn2+", "Sn4+",
64 "Sb3+", "Sb5+", "I-"
65 };
66
67
68
69
70 public static final String[] atomsi = {
71 "1", "2", "3", "4", "5", "6", "7", "8", "9", "10", "11", "12", "13", "14", "15", "16", "17",
72 "18", "19", "20", "21", "22", "23", "24", "25", "26", "27", "28", "29", "30", "31", "32", "33",
73 "34", "35", "36", "37", "38", "39", "40", "41", "42", "43", "44", "45", "46", "47", "48", "49",
74 "50", "51", "52", "53", "54", "3_1", "4_2", "6_5", "8_-1", "9_-1", "11_1", "12_2", "13_3",
75 "14_0", "14_4", "17_-1", "19_1", "20_2", "21_3", "22_2", "22_3", "22_4", "23_2", "23_3",
76 "23_5", "24_2", "24_3", "25_2", "25_3", "25_4", "26_2", "26_3", "27_2", "27_3", "28_2", "28_3", "29_1",
77 "29_2", "30_2", "31_3", "32_4", "35_-1", "37_1", "38_2", "39_3", "40_4", "41_3", "41_5",
78 "42_3", "42_6", "44_3", "44_4", "45_3", "45_4", "46_2", "46_4", "47_1", "47_2", "48_2", "49_3", "50_2",
79 "50_4", "51_3", "51_5", "53_-1",
80 };
81
82
83
84
85 public static final double[][][] ffactors = {
86 {
87 {0},
88 {0.43028, 0.28537, 0.17134, 0.09451, 0.01725, 0.00114},
89 {23.02312, 10.20138, 51.25444, 4.13511, 1.35427, 0.24269}
90 },
91 {
92 {1},
93 {0.69475, 0.62068, 0.38661, 0.15223, 0.12661, 0.01907},
94 {5.83366, 12.87682, 2.53296, 28.16171, 0.97507, 0.25308}
95 },
96 {
97 {2},
98 {0.84645, 0.81146, 0.81096, 0.26115, 0.26055, 0.00930},
99 {4.63253, 1.71862, 97.87364, 0.50620, 200.00000, 0.00010}
100 },
101 {
102 {3},
103 {1.59261, 1.12768, 0.70296, 0.53815, 0.03863, 0.00010},
104 {43.67397, 1.86275, 0.54243, 103.44910, 0.00010, 0.34975}
105 },
106 {
107 {4},
108 {2.07418, 1.20577, 1.07592, 0.52023, 0.12280, 0.00010},
109 {23.39543, 1.07672, 60.93249, 0.27132, 0.27192, 0.11361}
110 },
111 {
112 {5},
113 {2.09921, 1.80832, 1.26159, 0.56775, 0.26303, 0.00010},
114 {13.18997, 30.37956, 0.69255, 0.16381, 68.42774, 0.44083}
115 },
116 {
117 {6},
118 {2.45424, 2.15782, 1.05782, 0.57557, 0.44959, 0.30480},
119 {18.66694, 8.31271, 0.46989, 42.44646, 0.08747, 0.47126}
120 },
121 {
122 {7},
123 {2.34752, 1.83006, 1.61538, 1.52402, 0.41423, 0.26867},
124 {9.69710, 18.59876, 5.19879, 0.32408, 39.79099, 0.01150}
125 },
126 {
127 {8},
128 {2.96981, 2.04536, 1.78123, 1.52086, 0.42253, 0.26008},
129 {7.52365, 15.41441, 3.79721, 0.25209, 33.76478, 0.00488}
130 },
131 {
132 {9},
133 {3.56413, 2.72559, 1.67359, 1.58884, 0.25468, 0.19320},
134 {7.30559, 3.34491, 15.93226, 0.13859, 0.69111, 35.26368}
135 },
136 {
137 {10},
138 {4.16491, 2.38097, 1.70484, 1.59622, 0.66291, 0.48971},
139 {4.23096, 9.48502, 0.12559, 1.98358, 172.13327, 82.23091}
140 },
141 {
142 {11},
143 {3.90882, 2.62159, 1.69157, 1.52610, 1.47907, 0.77262},
144 {3.06041, 6.12146, 0.10357, 58.65022, 1.56940, 125.49980}
145 },
146 {
147 {12},
148 {4.25474, 3.58301, 2.37351, 1.72366, 0.99400, 0.07031},
149 {3.76670, 1.69151, 45.27810, 0.09238, 113.96978, 17.47922}
150 },
151 {
152 {13},
153 {4.94976, 3.25403, 2.84957, 1.66053, 1.22949, 0.05611},
154 {2.70254, 34.45314, 1.24059, 0.07201, 84.53648, 56.34208}
155 },
156 {
157 {14},
158 {6.48197, 4.31666, 1.73759, 1.35793, 1.10559, 0.00010},
159 {1.89537, 27.61455, 0.50991, 66.28296, 0.00010, 12.05652}
160 },
161 {
162 {15},
163 {6.90565, 5.24410, 1.54516, 1.42922, 0.87564, 0.00010},
164 {1.46764, 22.31576, 56.06328, 0.25588, 0.00010, 26.96892}
165 },
166 {
167 {16},
168 {7.13381, 6.26972, 1.82658, 1.62579, 0.14431, 0.00010},
169 {1.17455, 18.57626, 0.07869, 48.08203, 0.07871, 23.23894}
170 },
171 {
172 {17},
173 {7.28551, 7.24549, 1.74775, 1.72174, 0.00010, 0.00010},
174 {15.63295, 0.95562, 0.04456, 41.07550, 0.00617, 20.09628}
175 },
176 {
177 {18},
178 {8.13161, 7.43972, 1.42159, 1.12030, 0.88342, 0.00010},
179 {12.73675, 0.77443, 0.00010, 200.00000, 36.18711, 82.98380}
180 },
181 {
182 {19},
183 {8.62965, 7.38765, 1.63044, 1.37681, 0.97538, 0.00010},
184 {10.45238, 0.66036, 87.06258, 0.00010, 181.27760, 28.57890}
185 },
186 {
187 {20},
188 {9.18894, 7.36727, 1.60214, 1.33655, 0.78386, 0.72047},
189 {9.02948, 0.57364, 137.40503, 0.00010, 51.53615, 53.74395}
190 },
191 {
192 {21},
193 {9.75861, 7.35354, 1.46842, 1.40591, 1.28669, 0.72609},
194 {7.86172, 0.50107, 32.75146, 90.95131, 0.00010, 149.02872}
195 },
196 {
197 {22},
198 {10.25443, 7.34699, 1.84039, 1.72148, 1.22611, 0.61000},
199 {6.86177, 0.43939, 23.70259, 79.72053, 0.00010, 149.36488}
200 },
201 {
202 {23},
203 {10.67225, 4.62093, 3.33159, 2.72784, 1.45281, 1.19090},
204 {6.12143, 0.39293, 20.15470, 0.39293, 92.01317, 0.00010}
205 },
206 {
207 {24},
208 {10.98576, 7.35617, 2.92091, 1.65707, 1.08018, 0.99906},
209 {5.27951, 0.34199, 14.55791, 54.87900, 0.00010, 118.26511}
210 },
211 {
212 {25},
213 {11.18858, 7.37206, 3.55141, 1.68125, 1.20893, 0.99652},
214 {4.64599, 0.30327, 12.07655, 44.15316, 104.11866, 0.00010}
215 },
216 {
217 {26},
218 {11.41624, 7.38902, 4.21351, 1.80189, 1.26103, 0.91710},
219 {4.12258, 0.27069, 10.36636, 38.32442, 97.14970, 0.00010}
220 },
221 {
222 {27},
223 {11.76300, 7.39888, 4.85491, 1.98079, 1.14857, 0.85325},
224 {3.69729, 0.24374, 9.30593, 36.58880, 96.02875, 0.00010}
225 },
226 {
227 {28},
228 {11.87211, 7.37491, 6.08548, 1.94337, 0.86475, 0.85837},
229 {3.34773, 0.22522, 8.46165, 27.95010, 98.02165, 0.00012}
230 },
231 {
232 {29},
233 {12.53020, 6.57092, 5.84880, 2.07610, 1.65893, 1.31388},
234 {3.05828, 0.14326, 7.58930, 28.50706, 0.38369, 82.22092}
235 },
236 {
237 {30},
238 {10.69865, 7.89127, 4.74778, 3.83120, 2.59218, 1.23712},
239 {3.44787, 0.15426, 2.07387, 8.38441, 34.93356, 99.34732}
240 },
241 {
242 {31},
243 {9.56335, 7.86994, 7.64215, 3.31296, 2.13351, 1.47704},
244 {2.21494, 0.14284, 3.86490, 32.69417, 8.94286, 82.15827}
245 },
246 {
247 {32},
248 {10.86205, 7.83248, 5.48862, 4.21250, 2.56904, 2.03413},
249 {2.10046, 0.13209, 3.33631, 26.38254, 5.81992, 63.74567}
250 },
251 {
252 {33},
253 {12.63843, 7.77316, 5.80645, 4.44296, 1.82898, 1.50938},
254 {1.97006, 0.12167, 3.57609, 28.84348, 15.15766, 64.03025}
255 },
256 {
257 {34},
258 {12.56835, 7.70669, 5.76243, 4.78093, 2.48412, 1.69674},
259 {1.79826, 0.11204, 2.98848, 25.62856, 14.95420, 55.44329}
260 },
261 {
262 {35},
263 {13.32373, 7.64645, 5.71351, 4.95009, 2.80427, 1.56038},
264 {1.67399, 0.10346, 17.43646, 2.62566, 42.87908, 19.80281}
265 },
266 {
267 {36},
268 {17.73932, 7.70415, 5.33484, 4.92829, 1.28671, 0.00010},
269 {1.68298, 0.09944, 12.80739, 23.59343, 200.00000, 77.16806}
270 },
271 {
272 {37},
273 {11.77920, 9.53489, 7.57120, 6.03047, 2.02653, 1.05652},
274 {1.52266, 13.50271, 0.08995, 1.52251, 162.86971, 53.07068}
275 },
276 {
277 {38},
278 {17.89478, 9.91124, 7.40424, 2.14475, 1.64266, 0.00010},
279 {1.37779, 12.18084, 0.08009, 137.73235, 49.81442, 0.42187}
280 },
281 {
282 {39},
283 {18.00877, 10.47108, 7.22234, 2.43263, 1.86405, 0.00010},
284 {1.25042, 11.25972, 0.07050, 49.09408, 131.67513, 1.76480}
285 },
286 {
287 {40},
288 {18.18722, 11.07349, 7.02786, 3.35224, 1.35250, 0.00606},
289 {1.13993, 10.82683, 0.06116, 38.71734, 115.18009, 1.19550}
290 },
291 {
292 {41},
293 {18.36000, 6.75320, 6.25470, 5.52972, 3.76774, 1.33338},
294 {1.03291, 0.05000, 10.10135, 10.12179, 34.16693, 104.10497}
295 },
296 {
297 {42},
298 {18.53113, 12.72135, 6.39681, 2.88811, 1.72002, 0.74148},
299 {0.93112, 9.26800, 0.03703, 31.91681, 110.11821, 44.07274}
300 },
301 {
302 {43},
303 {18.82022, 13.49636, 6.01136, 3.54102, 1.19962, 0.93207},
304 {0.84363, 8.84277, 0.02355, 27.02179, 44.09284, 113.68484}
305 },
306 {
307 {44},
308 {19.15093, 14.43898, 4.66972, 4.66263, 1.22522, 0.85125},
309 {0.75936, 8.27523, 26.67965, 0.00694, 97.04210, 0.00695}
310 },
311 {
312 {45},
313 {19.32300, 15.30162, 5.26970, 5.12338, 0.98021, 0.00010},
314 {0.69750, 7.93132, 0.00010, 23.54133, 60.82499, 1.28291}
315 },
316 {
317 {46},
318 {19.28330, 16.71519, 5.18450, 4.77793, 1.03807, 0.00010},
319 {0.64519, 7.48785, 0.00010, 24.79225, 100.31405, 2.33951}
320 },
321 {
322 {47},
323 {19.22320, 17.67107, 5.07851, 4.43017, 1.59588, 0.00010},
324 {0.59542, 6.92490, 0.00010, 24.85505, 87.61222, 31.90172}
325 },
326 {
327 {48},
328 {19.16300, 18.59170, 4.95237, 4.27994, 2.00969, 0.00010},
329 {0.54868, 6.39500, 0.00010, 26.18224, 93.70112, 8.23922}
330 },
331 {
332 {49},
333 {19.22704, 19.09869, 4.79841, 4.37320, 2.50037, 0.00010},
334 {5.84698, 0.50421, 0.00010, 27.22571, 81.57248, 31.56814}
335 },
336 {
337 {50},
338 {19.04077, 13.05412, 6.63670, 4.95963, 4.60941, 2.69795},
339 {0.46176, 5.31900, 5.31953, 28.54198, 0.00010, 72.65174}
340 },
341 {
342 {51},
343 {19.96327, 18.99686, 6.19148, 4.38583, 2.46194, 0.00010},
344 {4.81879, 0.42169, 28.79858, 0.00010, 70.63864, 12.77096}
345 },
346 {
347 {52},
348 {18.97925, 15.69578, 7.06433, 4.42489, 4.10018, 2.73271},
349 {0.38267, 4.34879, 26.93604, 4.35210, 0.00010, 61.59836}
350 },
351 {
352 {53},
353 {20.29787, 19.00556, 9.04165, 3.76022, 1.89561, 0.00010},
354 {3.93838, 0.34588, 26.70066, 0.00010, 65.34476, 20.30305}
355 },
356 {
357 {54},
358 {0.79375, 0.54736, 0.46161, 0.13918, 0.05800, 0.00010},
359 {2.88678, 1.16905, 6.18250, 0.31715, 12.60983, 28.15927}
360 },
361 {
362 {55},
363 {0.82577, 0.73691, 0.23557, 0.20135, 0.00034, 0.00010},
364 {2.04212, 0.80252, 4.60157, 0.21162, 43.68258, 103.45510}
365 },
366 {
367 {56},
368 {2.03492, 1.64286, 0.68060, 0.67022, 0.51650, 0.45488},
369 {25.99675, 11.77809, 0.51013, 0.97866, 0.16915, 57.91874}
370 },
371 {
372 {57},
373 {3.56378, 2.14950, 1.52760, 1.47980, 0.27065, 0.00010},
374 {14.10561, 5.60491, 0.32801, 46.88862, 0.00980, 10.98084}
375 },
376 {
377 {58},
378 {3.22684, 2.47111, 1.59839, 1.28490, 1.11335, 0.30182},
379 {4.95997, 14.45952, 0.17267, 11.39653, 43.30817, 0.96703}
380 },
381 {
382 {59},
383 {3.69529, 3.30459, 1.68333, 0.69149, 0.62431, 0.00088},
384 {3.24183, 7.07179, 0.12279, 15.45334, 1.43664, 35.26383}
385 },
386 {
387 {60},
388 {4.30385, 2.58390, 1.71397, 1.39368, 0.00470, 0.00010},
389 {4.02045, 1.85304, 0.10693, 8.78523, 58.58712, 125.50050}
390 },
391 {
392 {61},
393 {4.19367, 3.00032, 1.71590, 1.08840, 0.00167, 0.00010},
394 {3.37134, 1.58637, 0.09158, 6.99679, 45.26456, 113.97270}
395 },
396 {
397 {62},
398 {5.49488, 3.33770, 2.38765, 1.59864, 1.17986, 0.00010},
399 {2.60802, 37.46289, 1.09647, 0.06439, 80.52337, 56.27056}
400 },
401 {
402 {63},
403 {3.98392, 3.53675, 1.72808, 0.75103, 0.00013, 0.00010},
404 {2.94648, 1.39488, 0.08069, 5.91604, 56.23176, 79.76580}
405 },
406 {
407 {64},
408 {7.13932, 6.34213, 2.29801, 1.97826, 0.22854, 0.00983},
409 {1.18073, 19.52901, 61.04850, 0.08057, 23.18225, 0.09759}
410 },
411 {
412 {65},
413 {8.00372, 7.44077, 1.42217, 1.13491, 0.00010, 0.00010},
414 {12.70476, 0.77473, 0.00010, 32.44270, 199.99900, 82.98298}
415 },
416 {
417 {66},
418 {8.66803, 7.39747, 1.38325, 0.55348, 0.00010, 0.00010},
419 {10.62955, 0.66306, 0.00010, 30.98476, 199.99880, 82.97898}
420 },
421 {
422 {67},
423 {9.01395, 7.36477, 1.32160, 0.30179, 0.00010, 0.00010},
424 {8.86658, 0.56771, 0.00010, 29.98133, 137.40030, 53.69811}
425 },
426 {
427 {68},
428 {9.67607, 7.35874, 1.66775, 1.29681, 0.00010, 0.00010},
429 {7.92858, 0.50388, 23.88214, 0.00010, 92.10388, 145.58810}
430 },
431 {
432 {69},
433 {9.56376, 7.35320, 1.26997, 0.81496, 0.00010, 0.00010},
434 {7.72729, 0.49604, 0.00010, 22.37931, 92.10560, 145.58920}
435 },
436 {
437 {70},
438 {9.22395, 7.35117, 1.23367, 0.19305, 0.00010, 0.00010},
439 {7.44634, 0.48595, 0.00010, 28.20512, 92.10930, 145.59010}
440 },
441 {
442 {71},
443 {10.14209, 7.35015, 2.25361, 1.23887, 0.01533, 0.00010},
444 {6.90615, 0.44224, 20.14575, 0.00010, 120.21700, 55.09812}
445 },
446 {
447 {72},
448 {10.05723, 7.34875, 1.38759, 1.20752, 0.00010, 0.00010},
449 {6.75290, 0.43509, 18.25122, 0.00010, 120.22150, 55.11062}
450 },
451 {
452 {73},
453 {9.37695, 7.36389, 1.11621, 0.14450, 0.00010, 0.00010},
454 {6.31625, 0.41568, 0.00010, 25.36044, 199.99870, 82.97847}
455 },
456 {
457 {74},
458 {10.54130, 4.41457, 2.93436, 2.87024, 1.17229, 0.06743},
459 {6.04009, 0.38967, 0.38966, 16.94938, 0.00010, 59.98400}
460 },
461 {
462 {75},
463 {10.45597, 4.43683, 2.92505, 2.06149, 1.11981, 0.00120},
464 {5.90641, 0.38863, 0.37041, 15.34221, 0.00010, 59.68271}
465 },
466 {
467 {76},
468 {10.86580, 7.35401, 3.49267, 1.09987, 0.18537, 0.00249},
469 {5.30450, 0.34487, 14.15718, 0.00010, 38.60730, 100.13560}
470 },
471 {
472 {77},
473 {11.04414, 4.43611, 4.06737, 2.44502, 0.00559, 0.00189},
474 {5.32462, 0.15971, 0.47488, 13.90108, 100.14020, 38.59723}
475 },
476 {
477 {78},
478 {10.80739, 7.37819, 1.80548, 1.00948, 0.00010, 0.00010},
479 {5.12031, 0.33181, 12.46589, 0.00010, 100.14660, 38.60185}
480 },
481 {
482 {79},
483 {11.32394, 7.35828, 4.08542, 1.03934, 0.19438, 0.00010},
484 {4.71611, 0.30793, 12.87900, 0.00024, 43.73118, 103.91920}
485 },
486 {
487 {80},
488 {11.27641, 7.37595, 3.32058, 0.98461, 0.04263, 0.00010},
489 {4.63894, 0.30169, 11.63908, 0.00010, 44.10289, 103.92070}
490 },
491 {
492 {81},
493 {11.59539, 7.37601, 4.75131, 0.95818, 0.31843, 0.00010},
494 {4.18474, 0.27510, 11.19206, 0.00010, 36.27509, 93.95933}
495 },
496 {
497 {82},
498 {11.58135, 7.38964, 4.01201, 0.91419, 0.10353, 0.00010},
499 {4.13155, 0.27012, 10.32693, 0.00010, 35.20369, 93.95908}
500 },
501 {
502 {83},
503 {11.83838, 5.16446, 4.59215, 3.72826, 0.67719, 0.00010},
504 {3.76040, 9.57707, 0.31557, 0.11646, 25.17286, 96.76703}
505 },
506 {
507 {84},
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509 {3.73486, 0.24588, 9.52524, 0.00100, 36.54998, 96.77110}
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511 {
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514 {3.34714, 0.23831, 8.32820, 23.58346, 0.04331, 98.01738}
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516 {
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521 {
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526 {
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530 },
531 {
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534 {3.75852, 2.14595, 0.14366, 8.16207, 30.93576, 72.31449}
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536 {
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539 {1.87781, 0.11285, 23.45650, 3.65207, 21.50646, 68.50430}
540 },
541 {
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546 {
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549 {1.52639, 13.37893, 0.09009, 1.50827, 28.97999, 162.86130}
550 },
551 {
552 {93},
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554 {1.37290, 11.94201, 0.07979, 27.59179, 0.08311, 137.72530}
555 },
556 {
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561 {
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566 {
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571 {
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574 {1.02628, 9.86398, 0.04848, 26.23584, 1.02613, 83.38388}
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576 {
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581 {
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586 {
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591 {
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594 {8.09600, 0.75250, 0.00422, 0.75381, 21.00325, 0.75895}
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596 {
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599 {7.90759, 0.75012, 0.00354, 0.75338, 19.97214, 0.75124}
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601 {
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604 {0.69511, 7.84482, 0.00010, 22.21775, 60.82368, 1.12994}
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606 {
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611 {
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614 {0.64534, 7.54710, 0.00010, 23.16034, 100.32570, 2.35114}
615 },
616 {
617 {106},
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619 {0.64383, 7.44215, 0.00010, 21.24567, 100.31430, 2.43992}
620 },
621 {
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626 {
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629 {0.55860, 6.79490, 0.00370, 25.60539, 8.23095, 93.69624}
630 },
631 {
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635 },
636 {
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639 {6.04052, 0.50506, 0.00010, 16.17828, 87.05909, 31.49791}
640 },
641 {
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646 {
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650 },
651 {
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654 {0.38165, 4.33217, 26.51128, 4.35007, 0.00013, 70.73529}
655 },
656 };
657
658
659 }