#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:48:55 +0300 (Thu, 24 May 2018) $
#$Revision: 794 $
#$URL: svn://172.16.1.111/rod/cif/1/00/02/1000289.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Raman Open Database (ROD),
# http://solsa.crystallography.net/rod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000289
loop_
_publ_author_name
'Nakatsuka, A.'
'Shimokawa, M.'
'Nakayama, N.'
'Ohtaka, O.'
'Arima, H.'
'Okube, M.'
'Yoshiasa, A.'
_publ_section_title
;
 Static disorders of atoms and experimental determination of Debye
 temperature in pyrope: Low- and high-temperature single-crystal X-ray
 diffraction study Note: T = 723.0 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1593
_journal_page_last               1605
_journal_paper_doi               10.2138/am.2011.3714
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Mg3 O12 Si3'
_chemical_name_mineral           Pyrope
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.5023
_cell_length_b                   11.5023
_cell_length_c                   11.5023
_cell_volume                     1521.788
_exptl_crystal_density_diffrn    3.519
_cod_original_formula_sum        'Mg3 Al2 Si3 O12'
_cod_database_code               9016679
_raman_determination_method      experimental
_raman_measurement_device.location 'Arizona University'
_raman_measurement_device.company 'Thermo Scientific'
_raman_measurement_device.model  'Nicolet Almega XR'
_raman_measurement_device.optics_type microscope
_raman_measurement_device.microscope_system dispersive
_raman_measurement_device.microscope_objective_magnification 50
_raman_measurement_device.microscope_numerical_aperture 0.5
_raman_measurement_device.excitation_laser_type other
_raman_measurement_device.excitation_laser_wavelength 532
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 15
_raman_measurement_device.direction_polarization unoriented
_raman_measurement_device.spot_size 1
_raman_measurement_device.diffraction_grating 400
_raman_measurement.environment   Air
_raman_measurement.environment_details
;
 The sample was measured in air.
;
_raman_measurement.temperature   300
_raman_measurement.pressure      100
_raman_measurement.background_subtraction no
_raman_measurement.background_subtraction_details
;
 No background subtraction method was applied.
;
_raman_measurement.baseline_correction no
_raman_measurement.baseline_correction_details
;
 No baseline correction method was applied.
;
_raman_measurement.integration_time 10
_rod_data_source.file            R100153.rod
_rod_data_source.block           3500000
_rod_database.code               1000289
loop_
_raman_complementary.id
_raman_complementary.method
1 XRD
loop_
_raman_measurement_device_calibration.id
_raman_measurement_device_calibration.standard
1 neon_lamp
loop_
_rod_related_entry.id
_rod_related_entry.code
_rod_related_entry.database
_rod_related_entry.uri
_rod_related_entry.description
1 9016679 COD http://www.crystallography.net/cod/9016679.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
131.5330 0.0000000E+00
132.0151 0.2601390
132.4972 0.4452330
132.9794 0.3240410
133.4615 0.3666900
133.9436 0.4860810
134.4257 1.035679
134.9078 1.987084
135.3899 1.930986
135.8721 1.472327
136.3542 0.9747090
136.8363 0.4075390
137.3184 7.3582999E-02
137.8005 0.4044810
138.2826 0.6106720
138.7648 0.4405840
139.2469 0.2370680
139.7290 1.355217
140.2111 2.280630
140.6932 2.877199
141.1753 3.554214
141.6575 4.772236
142.1396 6.830944
142.6217 8.651432
143.1038 9.939117
143.5859 10.67622
144.0681 11.55482
144.5502 12.65701
145.0323 13.83658
145.5144 14.98655
145.9965 16.27165
146.4786 17.24496
146.9608 17.65631
147.4429 17.29440
147.9250 17.32442
148.4071 17.76400
148.8892 18.58990
149.3713 19.76393
149.8535 22.03314
150.3356 23.93039
150.8177 24.87768
151.2998 23.88915
151.7819 24.08538
152.2640 26.31211
152.7462 29.64551
153.2283 32.38713
153.7104 34.16897
154.1925 35.56712
154.6746 36.71046
155.1567 37.27884
155.6389 38.14303
156.1210 39.80261
156.6031 41.86514
157.0852 43.38700
157.5673 43.71629
158.0495 43.78086
158.5316 44.05336
159.0137 44.81757
159.4958 45.49710
159.9779 46.09942
160.4600 46.54042
160.9422 46.54591
161.4243 45.50418
161.9064 44.29460
162.3885 43.52802
162.8706 43.77586
163.3527 43.98558
163.8349 43.39785
164.3170 42.25866
164.7991 41.73865
165.2812 43.01754
165.7633 44.89278
166.2454 46.26715
166.7276 46.22639
167.2097 46.12091
167.6918 47.05335
168.1739 48.84994
168.6560 50.15958
169.1381 49.50024
169.6203 48.06888
170.1024 46.75011
170.5845 46.63357
171.0666 47.28436
171.5487 48.54073
172.0309 50.32480
172.5130 51.51723
172.9951 50.85120
173.4772 49.17567
173.9593 47.80474
174.4414 47.25132
174.9236 47.23828
175.4057 47.72183
175.8878 48.70930
176.3699 49.43489
176.8520 49.03629
177.3341 47.90443
177.8163 46.88456
178.2984 46.63483
178.7805 46.61166
179.2626 45.87658
179.7447 44.37323
180.2268 42.77945
180.7090 41.85495
181.1911 41.42418
181.6732 40.96028
182.1553 39.99596
182.6374 38.86216
183.1195 38.40588
183.6017 38.73540
184.0838 39.19940
184.5659 38.90086
185.0480 38.00154
185.5301 37.31964
186.0123 37.27338
186.4944 37.74987
186.9765 38.50076
187.4586 39.60170
187.9407 40.68837
188.4228 41.09409
188.9050 40.89054
189.3871 40.80877
189.8692 41.42546
190.3513 42.60376
190.8334 43.66576
191.3155 44.52305
191.7977 45.38237
192.2798 46.63795
192.7619 48.28598
193.2440 49.89091
193.7261 51.24725
194.2082 52.34235
194.6904 53.38511
195.1725 54.33113
195.6546 55.33142
196.1367 56.65171
196.6188 58.30193
197.1009 60.12992
197.5831 62.07514
198.0652 64.15593
198.5473 66.55897
199.0294 69.48164
199.5115 72.46783
199.9937 74.36729
200.4758 74.95926
200.9579 75.70133
201.4400 77.51442
201.9221 80.47948
202.4042 83.18504
202.8864 85.41267
203.3685 87.46703
203.8506 90.36108
204.3327 94.41304
204.8148 97.91449
205.2969 99.65932
205.7791 99.34677
206.2612 99.52664
206.7433 100.5250
207.2254 101.9891
207.7075 103.0986
208.1896 103.8801
208.6718 104.2089
209.1539 104.0664
209.6360 103.4978
210.1181 102.2860
210.6002 100.2855
211.0823 97.67731
211.5645 95.04265
212.0466 92.48422
212.5287 89.74883
213.0108 86.62796
213.4929 82.96685
213.9750 79.28870
214.4572 75.62742
214.9393 72.08158
215.4214 68.67577
215.9035 65.35054
216.3856 61.95027
216.8678 58.54474
217.3499 55.13799
217.8320 51.98921
218.3141 49.20119
218.7962 46.51031
219.2783 43.20666
219.7605 38.84009
220.2426 34.79276
220.7247 31.93480
221.2068 30.72743
221.6889 29.41922
222.1710 27.98936
222.6532 26.40401
223.1353 24.53781
223.6174 22.11103
224.0995 19.84214
224.5816 18.14959
225.0637 17.28576
225.5459 16.30437
226.0280 15.10245
226.5101 13.76289
226.9922 12.53941
227.4743 11.26255
227.9564 10.34985
228.4386 10.10398
228.9207 11.00642
229.4028 11.38420
229.8849 11.07927
230.3670 10.26875
230.8492 9.401535
231.3313 8.362656
231.8134 7.450787
232.2955 6.799805
232.7776 6.487770
233.2597 6.279510
233.7419 6.183689
234.2240 6.188572
234.7061 6.298298
235.1882 6.696129
235.6703 6.924210
236.1524 6.774422
236.6346 6.109375
237.1167 5.335449
237.5988 4.203560
238.0809 3.045883
238.5630 2.701660
239.0451 3.668381
239.5273 4.704094
240.0094 5.311668
240.4915 5.363068
240.9736 5.322853
241.4557 5.243263
241.9378 5.048653
242.4200 4.508469
242.9021 3.184273
243.3842 2.191505
243.8663 2.048630
244.3484 3.175522
244.8306 3.880470
245.3127 3.981529
245.7948 3.751587
246.2769 3.731598
246.7590 4.204979
247.2411 4.403442
247.7233 3.964485
248.2054 2.613113
248.6875 1.671997
249.1696 1.328117
249.6517 1.276604
250.1338 0.9758680
250.6160 0.1109620
251.0981 0.4231950
251.5802 0.1719890
252.0623 1.168571
252.5444 1.644676
253.0265 0.6915440
253.5087 0.6655880
253.9908 0.8202290
254.4729 1.026802
254.9550 2.441254
255.4371 2.575966
255.9192 1.210991
256.4014 0.3806080
256.8835 0.3120270
257.3656 0.5532070
257.8477 0.5354080
258.3298 0.1060030
258.8120 0.2418590
259.2941 0.3859330
259.7762 0.3178560
260.2583 0.1800690
260.7404 5.3047001E-02
261.2225 0.3245010
261.7047 0.6310350
262.1868 1.096046
262.6689 1.253189
263.1510 0.8994980
263.6331 5.6747001E-02
264.1152 0.5479890
264.5974 0.8772580
265.0795 1.020218
265.5616 1.018250
266.0437 0.8038410
266.5258 0.6729660
267.0079 0.7326740
267.4901 0.9416350
267.9722 0.8746490
268.4543 0.3612750
268.9364 9.4002001E-02
269.4185 2.5810000E-02
269.9006 0.9235760
270.3828 1.465813
270.8649 1.305290
271.3470 0.6767500
271.8291 0.8561630
272.3112 2.210861
272.7933 3.419266
273.2755 3.211082
273.7576 1.247787
274.2397 0.3340070
274.7218 1.194710
275.2039 3.094086
275.6860 3.704735
276.1682 2.789932
276.6503 1.498657
277.1324 0.4431150
277.6145 0.3723370
278.0966 0.8971100
278.5787 1.083809
279.0609 1.034859
279.5430 0.9642110
280.0251 0.8793410
280.5072 0.7401960
280.9893 0.4824680
281.4715 0.1099170
281.9536 0.1714320
282.4357 0.3699110
282.9178 0.4433360
283.3999 0.2168660
283.8820 0.3329540
284.3642 0.7395320
284.8463 0.6118700
285.3284 2.5650000E-02
285.8105 6.6238001E-02
286.2926 0.4156490
286.7747 1.141479
287.2569 1.760498
287.7390 2.266884
288.2211 2.527489
288.7032 2.339775
289.1853 1.837769
289.6674 1.575020
290.1496 1.543121
290.6317 1.787598
291.1138 2.588913
291.5959 3.839607
292.0780 4.750839
292.5602 4.946167
293.0423 4.681396
293.5244 4.508926
294.0065 4.424690
294.4886 4.580139
294.9707 5.352303
295.4529 6.538338
295.9350 7.351112
296.4171 7.401329
296.8992 7.154663
297.3813 7.456314
297.8634 8.268326
298.3456 9.194481
298.8277 9.748238
299.3098 10.19451
299.7919 11.23032
300.2740 13.27336
300.7561 15.45769
301.2383 16.30277
301.7204 16.12024
302.2025 16.27363
302.6846 18.26765
303.1667 20.96106
303.6488 22.48910
304.1310 22.24362
304.6131 21.78513
305.0952 22.67319
305.5773 24.59037
306.0594 26.67015
306.5415 28.54213
307.0237 30.31168
307.5058 32.11192
307.9879 33.94481
308.4700 35.80378
308.9521 37.56007
309.4343 39.36569
309.9164 41.47079
310.3985 44.11171
310.8806 47.01331
311.3627 50.05301
311.8448 53.27716
312.3270 56.34684
312.8091 59.02753
313.2912 61.38618
313.7733 63.50139
314.2554 64.92225
314.7375 66.52074
315.2197 69.24828
315.7018 72.89941
316.1839 75.54720
316.6660 75.61263
317.1481 74.67022
317.6302 74.04020
318.1124 74.83191
318.5945 75.00518
319.0766 73.46338
319.5587 70.64579
320.0408 68.06945
320.5229 65.96605
321.0051 64.40405
321.4872 63.48059
321.9693 63.55887
322.4514 63.58476
322.9335 63.22879
323.4156 62.70245
323.8978 62.40995
324.3799 62.12923
324.8620 62.32892
325.3441 63.20155
325.8262 64.86340
326.3083 66.92412
326.7905 69.58810
327.2726 72.54050
327.7547 75.35132
328.2368 77.54938
328.7189 80.16550
329.2010 83.46642
329.6832 87.42495
330.1653 91.55107
330.6474 96.26075
331.1295 100.9109
331.6116 104.9563
332.0938 107.1434
332.5759 110.5283
333.0580 115.6266
333.5401 122.3530
334.0222 129.4247
334.5043 137.4539
334.9865 145.0934
335.4686 151.2287
335.9507 154.5191
336.4328 160.0650
336.9149 168.9194
337.3970 179.9219
337.8792 189.6000
338.3613 197.7189
338.8434 205.5687
339.3255 213.7237
339.8076 222.2177
340.2898 230.9171
340.7719 239.8574
341.2540 249.1001
341.7361 258.8928
342.2182 269.0455
342.7003 279.9052
343.1825 291.6429
343.6646 304.2123
344.1467 316.3952
344.6288 328.1533
345.1109 340.2145
345.5930 353.6194
346.0752 368.1392
346.5573 383.0913
347.0394 398.3223
347.5215 413.9721
348.0036 431.0950
348.4857 449.5854
348.9679 468.0788
349.4500 485.9755
349.9321 503.2777
350.4142 519.9932
350.8963 536.3272
351.3784 551.7792
351.8606 566.0026
352.3427 578.6940
352.8248 588.9846
353.3069 596.6691
353.7890 601.3549
354.2711 602.7344
354.7533 600.8239
355.2354 595.4440
355.7175 586.4426
356.1996 573.8820
356.6817 557.8655
357.1638 536.3224
357.6460 512.8884
358.1281 489.8304
358.6102 467.2496
359.0923 444.5145
359.5744 420.8637
360.0565 397.3646
360.5387 375.0032
361.0208 353.9939
361.5029 334.0049
361.9850 314.9135
362.4671 296.8506
362.9492 280.3962
363.4314 266.3481
363.9135 253.4734
364.3956 241.0138
364.8777 228.3925
365.3598 217.3275
365.8419 208.6049
366.3241 201.5064
366.8062 195.0740
367.2883 189.6955
367.7704 184.5064
368.2526 179.0539
368.7347 173.0856
369.2168 168.3451
369.6989 165.7617
370.1810 163.7083
370.6631 160.8501
371.1453 156.4576
371.6274 152.4431
372.1095 149.3454
372.5916 146.8887
373.0737 143.2678
373.5558 137.6919
374.0380 132.0823
374.5201 127.5542
375.0022 124.6469
375.4843 121.3164
375.9664 117.4259
376.4485 113.0284
376.9307 108.0657
377.4128 102.4485
377.8949 96.89931
378.3770 91.76125
378.8591 87.06662
379.3412 82.47474
379.8234 77.99822
380.3055 73.62849
380.7876 69.33734
381.2697 65.10031
381.7518 61.30721
382.2339 58.20069
382.7161 55.51466
383.1982 52.58081
383.6803 49.47646
384.1624 46.34878
384.6445 43.03896
385.1266 39.75007
385.6088 37.15973
386.0909 35.51271
386.5730 34.10165
387.0551 32.06292
387.5372 29.66914
388.0193 27.52821
388.5015 26.12797
388.9836 24.99077
389.4657 23.53976
389.9478 21.74969
390.4299 20.18353
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391.3942 19.30327
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393.8047 12.45383
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406.3398 2.773918
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421.7675 0.1486740
422.2497 0.4676060
422.7318 0.8476940
423.2139 1.016991
423.6960 0.7802620
424.1781 0.6922610
424.6602 0.8720550
425.1424 1.218117
425.6245 1.595509
426.1066 2.310459
426.5887 2.652184
427.0709 2.323288
427.5530 1.324440
428.0351 0.6552660
428.5172 0.4396320
428.9993 0.3754080
429.4814 0.2702260
429.9636 0.1383710
430.4457 0.1361890
430.9278 0.6960870
431.4099 1.272186
431.8920 1.129681
432.3741 0.1537480
432.8563 0.6602130
433.3384 0.7895770
433.8205 0.3338510
434.3026 0.1069830
434.7847 0.5585860
435.2668 0.8176690
435.7490 0.5136070
436.2311 0.1915250
436.7132 0.7292210
437.1953 0.9993060
437.6774 0.9658470
438.1595 0.3295750
438.6417 0.7399020
439.1238 1.539085
439.6059 1.602772
440.0880 1.202053
440.5701 0.4758380
441.0522 0.6422840
441.5344 1.510937
442.0165 1.620693
442.4986 1.287224
442.9807 0.8942380
443.4628 0.2398570
443.9449 0.1295430
444.4271 0.2469370
444.9092 1.205105
445.3913 1.809696
445.8734 1.511215
446.3555 1.035900
446.8376 0.7464640
447.3198 0.8042910
447.8019 0.7820970
448.2840 0.7110860
448.7661 0.5401190
449.2482 0.1670490
449.7303 0.6347310
450.2125 1.264290
450.6946 1.694748
451.1767 1.897659
451.6588 1.237648
452.1409 0.8194390
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