-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathspectrum_1_2Ang.txt
346 lines (346 loc) · 11.2 KB
/
spectrum_1_2Ang.txt
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
d-spacing Intensity (counts)
1.96016 0.0
1.96055 0.0
1.96094 0.0
1.96133 0.0
1.96173 12.1791
1.96212 3249.82
1.96251 2814.26
1.96291 4335.8
1.9633 2147.38
1.96369 167.561
1.96408 5.99387
1.96448 468.949
1.96487 1452.97
1.96526 638.107
1.96566 1490.3
1.96605 3467.61
1.96644 2267.93
1.96683 389.729
1.96723 0.0
1.96762 2045.43
1.96801 499.963
1.96841 1370.79
1.9688 1174.6
1.96919 0.0
1.96958 0.0
1.96998 0.0
1.97037 0.0
1.97077 0.0
1.97116 38.1878
1.97156 3222.73
1.97195 1603.65
1.97235 201.022
1.97274 23.0433
1.97314 1838.5
1.97353 2441.22
1.97393 1084.41
1.97432 1520.44
1.97472 690.776
1.97511 0.0
1.97551 27.7945
1.9759 1963.95
1.9763 541.049
1.97669 0.0
1.97709 32.3682
1.97748 2194.98
1.97788 2838.24
1.97827 0.0
1.97867 2163.92
1.97906 367.056
1.97946 2.10791
1.97985 206.642
1.98025 1565.51
1.98065 840.531
1.98104 2817.96
1.98144 2128.21
1.98184 0.0
1.98223 14.0021
1.98263 1124.72
1.98303 1107.56
1.98343 274.04
1.98382 0.0
1.98422 2383.63
1.98462 136.693
1.98501 0.0
1.98541 0.0
1.98581 2758.61
1.9862 2778.22
1.9866 1791.37
1.987 2091.04
1.98739 1874.85
1.98779 1345.28
1.98819 2433.32
1.98858 49.2395
1.98898 0.0
1.98938 0.0
1.98978 0.0
1.99018 0.0
1.99057 0.0
1.99097 785.12
1.99137 1722.85
1.99177 2331.71
1.99217 2020.57
1.99257 1084.72
1.99297 1454.27
1.99337 632.632
1.99376 4.66298
1.99416 2755.54
1.99456 2697.4
1.99496 2233.98
1.99536 2340.27
1.99576 0.0
1.99616 942.915
1.99656 2512.62
1.99695 1560.4
1.99735 0.0
1.99775 434.222
1.99815 4403.7
1.99855 178.008
1.99895 0.0
1.99935 0.0
1.99975 574.054
2.00015 1921.68
2.00055 0.0
2.00095 2333.46
2.00135 162.276
2.00175 0.0
2.00215 0.0
2.00255 24.0957
2.00296 1890.9
2.00336 3046.79
2.00376 4448.48
2.00416 3820.64
2.00456 1743.48
2.00496 0.0
2.00536 23.2645
2.00576 1619.69
2.00616 852.78
2.00656 0.0
2.00696 0.0
2.00736 10.3978
2.00776 690.315
2.00816 3323.14
2.00856 964.595
2.00897 177.45
2.00937 2304.49
2.00977 0.0
2.01018 139.31
2.01058 2344.31
2.01098 0.0
2.01138 0.0
2.01179 1708.77
2.01219 777.074
2.01259 197.435
2.01299 1958.39
2.0134 2187.09
2.0138 1104.14
2.0142 2615.99
2.0146 1645.85
2.01501 223.347
2.01541 892.122
2.01581 2035.83
2.01621 1755.13
2.01662 2200.18
2.01702 3051.2
2.01742 1986.19
2.01783 3436.78
2.01823 2687.12
2.01863 4281.26
2.01904 3028.74
2.01944 1846.08
2.01985 7982.27
2.02025 2907.17
2.02066 2078.6
2.02106 3227.59
2.02146 1180.81
2.02187 5944.72
2.02227 7956.42
2.02268 5841.89
2.02308 2223.78
2.02349 8845.43
2.02389 12422.7
2.0243 10645.2
2.0247 10063.3
2.02511 13561.6
2.02551 15950.0
2.02592 9156.49
2.02632 10015.8
2.02672 15997.1
2.02713 17521.3
2.02753 18665.7
2.02794 15452.1
2.02834 12839.7
2.02875 15391.4
2.02916 11622.6
2.02956 14225.3
2.02997 12507.3
2.03038 10577.8
2.03078 17563.6
2.03119 14094.0
2.0316 17965.4
2.032 19558.6
2.03241 17166.8
2.03282 9296.32
2.03322 4517.82
2.03363 9404.79
2.03404 5487.03
2.03444 10797.6
2.03485 8921.16
2.03526 4585.99
2.03566 6841.59
2.03607 4794.58
2.03648 776.292
2.03688 3134.7
2.03729 2664.31
2.0377 1535.39
2.0381 2381.46
2.03851 22.1746
2.03892 2186.86
2.03933 3001.02
2.03974 1466.29
2.04015 924.519
2.04055 3432.95
2.04096 7001.25
2.04137 4213.05
2.04178 2231.86
2.04219 45.0479
2.0426 1600.9
2.04301 801.704
2.04341 0.0
2.04382 0.0
2.04423 0.0
2.04464 0.0
2.04505 0.0
2.04546 1056.63
2.04587 1391.34
2.04627 0.0
2.04668 0.0
2.04709 0.0
2.0475 0.0
2.04791 0.0
2.04832 0.0
2.04873 0.0
2.04914 2039.55
2.04955 396.76
2.04996 0.0
2.05037 279.919
2.05078 2156.39
2.05119 0.0
2.0516 0.0
2.05201 0.0
2.05242 0.0
2.05284 0.0
2.05325 0.0
2.05366 0.0
2.05407 1980.83
2.05448 455.484
2.05489 1.6521
2.0553 2112.31
2.05571 2009.11
2.05612 774.003
2.05653 1599.18
2.05694 819.389
2.05735 639.158
2.05776 2325.85
2.05818 1335.86
2.05859 541.977
2.059 21.2106
2.05941 1789.87
2.05982 967.726
2.06024 1431.72
2.06065 2954.79
2.06106 108.968
2.06147 0.0
2.06189 0.0
2.0623 5.12485
2.06271 396.441
2.06312 1409.54
2.06354 613.654
2.06395 2354.17
2.06436 1358.91
2.06477 1136.45
2.06519 0.0
2.0656 0.0
2.06601 2.8806
2.06642 217.329
2.06684 2015.02
2.06725 2065.0
2.06766 1714.51
2.06808 1018.09
2.06849 217.698
2.06891 0.0
2.06932 0.0
2.06973 0.0
2.07015 0.0
2.07056 0.0
2.07098 0.0
2.07139 1699.26
2.07181 714.061
2.07222 0.0
2.07264 0.0
2.07305 20.5808
2.07346 1474.78
2.07388 917.963
2.07429 1549.28
2.07471 864.049
2.07512 5.78124
2.07554 403.586
2.07595 2907.7
2.07636 1509.58
2.07678 0.0
2.07719 0.0
2.07761 0.0
2.07803 1316.88
2.07844 1085.11
2.07886 6.13734
2.07927 530.278
2.07969 1865.58
2.08011 0.0
2.08052 0.0
2.08094 0.0
2.08136 0.0
2.08177 3.24528
2.08219 259.466
2.08261 1468.87
2.08302 1103.61
2.08344 1952.56
2.08385 2418.23
2.08427 0.0
2.08469 0.0
2.0851 2254.4
2.08552 147.591
2.08594 0.0
2.08635 0.0
2.08677 2.79057
2.08719 266.019
2.0876 1450.24
2.08802 1113.09
2.08844 1949.4
2.08886 0.0
2.08928 0.0
2.0897 0.0
2.09011 0.0
2.09053 0.0
2.09095 2140.55
2.09137 250.217
2.09179 4181.03
2.09221 2079.57
2.09262 1720.95
2.09304 1581.53
2.09346 6.96071
2.09388 499.378
2.0943 1335.64
2.09472 562.104
2.09513 928.844
2.09555 4986.13
2.09597 1762.18
2.09639 1321.08
2.09681 551.061
2.09723 740.974
2.09765 1206.57
2.09807 423.876
2.09849 0.0
2.09891 0.0
2.09933 0.0
2.09975 0.0