#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:45:36 +0300 (Thu, 26 Apr 2018) $
#$Revision: 566 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000111.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_1000111
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 helium-neon
_raman_measurement_device.excitation_laser_wavelength 780
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 12
_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               1000111
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
131.5854 0.0000000E+00
132.0675 8.0658004E-02
132.5496 0.2029650
133.0317 8.6979996E-03
133.5138 9.8061003E-02
133.9959 0.2580340
134.4781 1.398300
134.9602 2.475754
135.4423 3.219460
135.9244 3.767166
136.4065 4.289665
136.8886 4.890427
137.3708 5.570534
137.8529 6.322861
138.3350 7.270050
138.8171 8.166695
139.2992 8.969803
139.7813 9.675484
140.2635 10.27761
140.7456 10.74469
141.2277 11.04691
141.7098 11.62049
142.1919 12.70487
142.6740 13.73215
143.1561 14.44343
143.6383 14.80492
144.1204 14.86732
144.6025 14.57664
145.0846 13.84124
145.5667 13.54810
146.0488 14.16009
146.5310 15.03812
147.0131 15.51032
147.4952 15.44157
147.9773 15.06898
148.4594 14.43816
148.9415 13.60795
149.4237 13.10094
149.9058 13.41598
150.3879 14.22552
150.8700 14.73714
151.3521 14.81451
151.8342 14.44470
152.3164 14.18163
152.7985 14.34546
153.2806 14.60047
153.7627 14.84309
154.2448 15.08317
154.7269 14.85367
155.2091 13.39717
155.6912 11.96378
156.1733 11.19366
156.6554 11.13036
157.1375 11.42762
157.6196 11.76694
158.1018 12.22404
158.5839 12.33680
159.0660 11.85969
159.5481 11.22995
160.0302 10.74693
160.5123 10.47210
160.9945 10.22446
161.4766 9.675987
161.9587 8.496391
162.4408 7.486343
162.9229 6.840866
163.4050 6.268585
163.8871 5.421524
164.3693 4.174095
164.8514 2.797508
165.3335 1.970863
165.8156 2.143791
166.2977 2.245796
166.7798 2.124321
167.2620 1.872337
167.7441 1.663910
168.2262 1.603897
168.7083 1.561218
169.1904 1.127022
169.6725 6.2508002E-02
170.1547 0.8764190
170.6368 1.554695
171.1189 1.909317
171.6010 1.630684
172.0831 0.2642290
172.5652 1.589478
173.0474 2.682671
173.5295 2.711411
174.0116 2.559341
174.4937 2.880753
174.9758 3.674850
175.4579 4.570427
175.9401 5.613953
176.4222 6.567680
176.9043 7.139038
177.3864 7.214127
177.8685 7.047256
178.3506 7.048233
178.8328 7.382576
179.3149 7.265686
179.7970 5.902534
180.2791 4.223732
180.7612 3.106094
181.2433 2.925079
181.7255 3.230743
182.2076 2.955101
182.6897 1.216408
183.1718 0.1444930
183.6539 0.5592880
184.1360 1.586403
184.6181 2.310631
185.1003 2.276520
185.5824 1.742126
186.0645 1.629311
186.5466 2.246925
187.0287 2.965561
187.5108 3.833549
187.9930 4.714493
188.4751 5.383698
188.9572 5.691765
189.4393 5.765144
189.9214 6.343811
190.4035 7.893356
190.8857 9.428108
191.3678 10.66950
191.8499 11.77945
192.3320 13.06283
192.8141 14.72025
193.2962 16.69585
193.7784 18.59801
194.2605 20.26251
194.7426 22.04107
195.2247 24.16497
195.7068 26.55026
196.1889 28.85627
196.6711 30.74357
197.1532 32.40004
197.6353 34.81006
198.1174 38.50885
198.5995 42.46902
199.0816 46.27835
199.5638 49.92430
200.0459 53.30061
200.5280 56.22505
201.0101 58.85619
201.4922 61.62747
201.9743 64.33418
202.4565 67.46767
202.9386 71.79045
203.4207 77.35835
203.9028 82.54220
204.3849 86.33474
204.8670 89.14536
205.3492 91.45564
205.8313 93.12154
206.3134 94.66438
206.7955 96.89409
207.2776 100.0634
207.7597 102.7437
208.2419 104.4123
208.7240 105.2259
209.2061 105.1235
209.6882 103.9861
210.1703 102.0733
210.6524 99.84339
211.1346 97.36874
211.6167 94.39767
212.0988 90.61903
212.5809 86.47272
213.0630 82.31982
213.5451 78.34630
214.0273 74.49485
214.5094 70.67983
214.9915 66.97285
215.4736 63.04567
215.9557 58.67615
216.4378 54.19844
216.9200 49.85195
217.4021 45.76367
217.8842 41.92038
218.3663 38.35986
218.8484 35.07119
219.3305 31.98196
219.8127 29.03775
220.2948 26.30296
220.7769 23.83358
221.2590 21.65459
221.7411 19.72863
222.2232 17.94945
222.7054 16.50646
223.1875 14.99297
223.6696 13.00906
224.1517 11.06860
224.6338 10.01421
225.1159 10.22810
225.5980 11.02971
226.0802 10.42406
226.5623 6.183548
227.0444 3.172073
227.5265 2.421875
228.0086 2.848373
228.4907 3.224998
228.9729 3.055702
229.4550 2.571579
229.9371 2.335358
230.4192 2.572777
230.9013 2.527939
231.3834 1.728813
231.8656 0.6587830
232.3477 5.0345998E-02
232.8298 0.2029270
233.3119 0.8565600
233.7940 1.541771
234.2761 2.409668
234.7583 2.964539
235.2404 2.836319
235.7225 2.349190
236.2046 2.123825
236.6867 2.433159
237.1688 2.895279
237.6510 2.732407
238.1331 1.831520
238.6152 1.145294
239.0973 1.128983
239.5794 1.543877
240.0615 1.891159
240.5437 2.040482
241.0258 2.074669
241.5079 2.140388
241.9900 2.232971
242.4721 2.269020
242.9542 2.132179
243.4364 1.911041
243.9185 1.849579
244.4006 2.043236
244.8827 2.321411
245.3648 2.570847
245.8469 2.785370
246.3290 2.846085
246.8112 2.539230
247.2933 2.019592
247.7754 1.792656
248.2575 2.069710
248.7396 2.401070
249.2217 2.517433
249.7039 2.424164
250.1860 2.101303
250.6681 1.311012
251.1502 0.2432020
251.6323 0.3616260
252.1144 0.2306590
252.5966 1.1482000E-02
253.0787 0.1768800
253.5608 0.5612640
254.0429 0.7821880
254.5250 0.4691470
255.0071 0.1852490
255.4893 0.3970030
255.9714 8.2686998E-02
256.4535 0.6288220
256.9356 1.038460
257.4177 1.305267
257.8998 1.399712
258.3820 1.239128
258.8641 0.9234310
259.3462 0.8187640
259.8283 1.049500
260.3104 1.298286
260.7925 1.588516
261.2747 1.800491
261.7568 1.745895
262.2389 1.291176
262.7210 0.5875170
263.2031 5.1651001E-02
263.6852 0.3434370
264.1674 0.4901350
264.6495 0.2872240
265.1316 9.7838998E-02
265.6137 0.5389020
266.0958 0.9930730
266.5779 1.372780
267.0601 1.462715
267.5422 1.188538
268.0243 0.7183690
268.5064 0.3393400
268.9885 1.334885
269.4706 1.590759
269.9528 0.8859860
270.4349 0.3212970
270.9170 1.204964
271.3991 1.789085
271.8812 1.934593
272.3633 1.484070
272.8455 0.7748640
273.3276 0.1469960
273.8097 1.187172
274.2918 1.963257
274.7739 1.751732
275.2560 0.3467330
275.7382 1.494835
276.2202 1.359955
276.7024 0.7454450
277.1845 7.2499999E-04
277.6666 0.7442780
278.1487 1.393105
278.6308 1.825264
279.1129 1.997971
279.5951 2.082878
280.0772 1.972900
280.5593 1.882111
281.0414 2.009918
281.5235 2.298637
282.0056 2.462906
282.4878 2.162750
282.9699 1.245728
283.4520 0.9963840
283.9341 1.972099
284.4162 2.970108
284.8983 3.562706
285.3805 3.767929
285.8626 3.728149
286.3447 3.496399
286.8268 3.085098
287.3089 3.225822
287.7910 4.838333
288.2732 5.976913
288.7553 5.625557
289.2374 4.412773
289.7195 3.570854
290.2016 3.880432
290.6837 5.132538
291.1659 5.988243
291.6480 5.869156
292.1301 5.979538
292.6122 6.737099
293.0943 7.787117
293.5764 8.592278
294.0586 8.902199
294.5407 8.922478
295.0228 9.212425
295.5049 10.11643
295.9870 10.88022
296.4691 11.36999
296.9513 11.75299
297.4334 12.22010
297.9155 12.82681
298.3976 13.47244
298.8797 13.96124
299.3618 13.94492
299.8440 14.48678
300.3261 16.27336
300.8082 18.17380
301.2903 19.07076
301.7724 18.84121
302.2545 18.48786
302.7367 19.27860
303.2188 21.73711
303.7009 23.25729
304.1830 22.67787
304.6651 22.19299
305.1472 23.32509
305.6294 25.99260
306.1115 29.05908
306.5936 31.56208
307.0757 33.46809
307.5578 35.58694
308.0399 37.46108
308.5221 39.94136
309.0042 43.82100
309.4863 48.62949
309.9684 53.14191
310.4505 56.47214
310.9326 58.85410
311.4148 61.96888
311.8969 66.59488
312.3790 70.99962
312.8611 74.86504
313.3432 78.20473
313.8253 81.09358
314.3075 83.54915
314.7896 85.62563
315.2717 87.47874
315.7538 90.21629
316.2359 91.14122
316.7180 88.75747
317.2001 85.01462
317.6823 82.05547
318.1644 80.48830
318.6465 79.45710
319.1286 77.65707
319.6107 74.58018
320.0928 72.03711
320.5750 69.99958
321.0571 68.49158
321.5392 67.62798
322.0213 67.36232
322.5034 67.39310
322.9855 67.41949
323.4677 67.40510
323.9498 67.58358
324.4319 67.61179
324.9140 68.12434
325.3961 69.54234
325.8782 71.76064
326.3604 74.41917
326.8425 77.25784
327.3246 80.27126
327.8067 83.47153
328.2888 86.63563
328.7709 90.15498
329.2531 94.24637
329.7352 98.77599
330.2173 103.5670
330.6994 108.5426
331.1815 113.6240
331.6636 118.6458
332.1458 122.7611
332.6279 127.9155
333.1100 134.9914
333.5921 142.6446
334.0742 149.6063
334.5563 155.5035
335.0385 161.0492
335.5206 167.1722
336.0027 173.8996
336.4848 181.3347
336.9669 190.3573
337.4490 199.3856
337.9312 207.1943
338.4133 213.9008
338.8954 220.4880
339.3775 227.8043
339.8596 235.8598
340.3417 244.7680
340.8239 254.5444
341.3060 264.9863
341.7881 275.8806
342.2702 287.4152
342.7523 299.8326
343.2344 313.2067
343.7166 327.6131
344.1987 343.3159
344.6808 360.1935
345.1629 378.7827
345.6450 399.6646
346.1271 421.9653
346.6093 444.6352
347.0914 467.1613
347.5735 490.3010
348.0556 515.1462
348.5377 543.1761
349.0198 570.5159
349.5020 597.3716
349.9841 623.5199
350.4662 649.4126
350.9483 674.5543
351.4304 697.2892
351.9125 715.9042
352.3947 730.5129
352.8768 739.9380
353.3589 744.5888
353.8410 743.7469
354.3231 736.1989
354.8052 722.8756
355.2874 705.4783
355.7695 685.1127
356.2516 661.7527
356.7337 634.5389
357.2158 600.3074
357.6979 566.2687
358.1800 532.8538
358.6621 500.6296
359.1443 470.3575
359.6264 442.1678
360.1085 415.8689
360.5906 390.7789
361.0727 366.5342
361.5548 344.5134
362.0370 325.3948
362.5191 307.9451
363.0012 291.5577
363.4833 276.0737
363.9654 261.9579
364.4475 249.5977
364.9297 238.9965
365.4118 229.8970
365.8939 223.2564
366.3760 217.1432
366.8581 210.7119
367.3402 204.2532
367.8224 198.4247
368.3045 193.7052
368.7866 189.8799
369.2687 186.4358
369.7508 183.6901
370.2329 180.5214
370.7151 176.0488
371.1972 171.2727
371.6793 167.2989
372.1614 164.5956
372.6435 161.9853
373.1256 157.9164
373.6078 152.3208
374.0899 146.6332
374.5720 141.0168
375.0541 135.5351
375.5362 130.3867
376.0183 125.4679
376.5005 120.2394
376.9826 113.8849
377.4647 106.8592
377.9468 100.8704
378.4289 96.34083
378.9110 92.14658
379.3932 87.53803
379.8753 82.67978
380.3574 77.87719
380.8395 73.09772
381.3216 68.54745
381.8037 64.56651
382.2859 61.16695
382.7680 57.84275
383.2501 54.30702
383.7322 50.76968
384.2143 47.48050
384.6964 44.44360
385.1786 41.67211
385.6607 39.30225
386.1428 37.25925
386.6249 35.14315
387.1070 32.80241
387.5891 30.67624
388.0713 29.54779
388.5534 29.30307
389.0355 28.60733
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390.9640 21.44559
391.4461 20.06646
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392.8924 15.88158
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396.7494 10.16753
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399.1599 7.768456
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403.4990 2.720566
403.9811 2.198162
404.4632 2.318462
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406.3917 3.182404
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415.0698 0.1266860
415.5519 2.1075999E-02
416.0340 0.2132070
416.5161 0.5017620
416.9982 0.8817440
417.4803 1.208309
417.9625 1.400787
418.4446 1.449909
418.9267 1.232250
419.4088 0.5104870
419.8909 5.8651000E-02
420.3730 5.2150998E-02
420.8552 0.6025960
421.3373 1.141716
421.8194 1.621487
422.3015 1.920086
422.7836 1.788471
423.2657 1.232769
423.7479 0.7171940
424.2300 0.3132630
424.7121 0.1645430
425.1942 0.5788150
425.6763 1.727829
426.1584 2.549866
426.6406 2.353306
427.1227 1.602020
427.6048 1.013466
428.0869 0.6944430
428.5690 0.6712000
429.0511 1.161934
429.5333 2.128418
430.0154 2.321507
430.4975 0.8838120
430.9796 0.5257340
431.4617 0.8796650
431.9438 0.4527470
432.4260 5.2680001E-03
432.9081 0.1529390
433.3902 8.0840997E-02
433.8723 1.4194000E-02
434.3544 0.3015250
434.8365 0.3143270
435.3187 0.2649460
435.8008 0.9246560
436.2829 1.277699
436.7650 1.265053
437.2471 0.9737010
437.7292 0.4268530
438.2114 0.3942450
438.6935 0.8030550
439.1756 0.4532510
439.6577 6.9297999E-02
440.1398 0.2375720
440.6219 0.4659460
441.1040 0.6573330
441.5862 0.8278620
442.0683 0.8893780
442.5504 0.5760120
443.0325 0.4046550
443.5146 0.8610730
443.9967 0.1939700
444.4789 0.6068460
444.9610 1.082024
445.4431 1.228081
445.9252 1.243248
446.4073 1.255733
446.8894 1.248550
447.3716 1.161446
447.8537 1.003002
448.3358 0.7419890
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