#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 16:00:59 +0300 (Thu, 24 May 2018) $
#$Revision: 869 $
#$URL: svn://172.16.1.111/rod/cif/1/00/03/1000353.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_1000353
loop_
_publ_author_name
'Fortes, A. D.'
'Wood, I. G.'
'Alfredsson, M.'
'Vocadlo, L.'
'Knight, K. S.'
_publ_section_title
;
 The thermoelastic properties of MgSO4*7D2O (epsomite) from powder neutron
 diffraction and ab initio calculation Locality: synthetic Sample: T = 2 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              449
_journal_page_last               462
_journal_paper_doi               10.1127/0935-1221/2006/0018-0449
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source        R150060
_chemical_formula_sum            'D14 Mg O11 S'
_chemical_name_mineral           'Epsomite (deuterated)'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.897133
_cell_length_b                   11.90851
_cell_length_c                   6.78729
_cell_volume                     961.604
_diffrn_ambient_temperature      2
_exptl_crystal_density_diffrn    1.800
_cod_original_formula_sum        'Mg S O11 D14'
_cod_database_code               9010743
_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            R150060.rod
_rod_data_source.block           3500000
_rod_database.code               1000353
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 9010743 COD http://www.crystallography.net/cod/9010743.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
93.15802 0.0000000E+00
93.64014 6.829590
94.12225 3.605164
94.60437 1.239868
95.08649 7.506531
95.56860 18.86206
96.05072 25.44592
96.53284 26.33246
97.01495 23.34729
97.49707 20.23889
97.97919 18.98669
98.46130 19.35468
98.94342 21.60101
99.42554 22.41321
99.90765 22.11591
100.3898 23.05939
100.8719 23.61609
101.3540 20.36353
101.8361 13.46136
102.3182 7.600189
102.8004 3.872589
103.2825 2.501831
103.7646 1.369171
104.2467 0.1173710
104.7288 0.8270260
105.2109 7.4065998E-02
105.6931 3.596100
106.1752 8.615692
106.6573 15.06674
107.1394 24.49139
107.6215 33.64508
108.1036 43.64020
108.5858 51.95093
109.0679 53.79187
109.5500 46.29218
110.0321 38.48511
110.5142 34.59503
110.9963 33.45157
111.4785 31.56183
111.9606 30.04929
112.4427 29.98343
112.9248 29.92685
113.4069 29.89105
113.8890 30.08582
114.3712 30.20468
114.8533 29.23178
115.3354 28.78915
115.8175 29.98184
116.2996 33.06924
116.7817 34.50430
117.2639 32.17212
117.7460 28.00641
118.2281 24.95169
118.7102 25.15021
119.1923 25.12393
119.6744 23.17526
120.1566 19.03864
120.6387 14.20810
121.1208 10.64664
121.6029 8.440674
122.0850 7.084778
122.5671 5.634277
123.0493 5.194092
123.5314 7.677368
124.0135 14.97440
124.4956 21.58276
124.9777 21.27072
125.4598 15.32556
125.9420 8.601837
126.4241 3.529297
126.9062 0.1068120
127.3883 2.695435
127.8704 4.360382
128.3525 4.971771
128.8347 3.886139
129.3168 1.171997
129.7989 1.746307
130.2810 3.971893
130.7631 5.511200
131.2452 6.497162
131.7274 6.972260
132.2095 6.913239
132.6916 6.045868
133.1737 4.266235
133.6558 2.386719
134.1379 1.092346
134.6201 0.3831790
135.1022 0.1205750
135.5843 0.3939210
136.0664 1.125122
136.5485 1.653687
137.0306 1.872803
137.5128 2.156586
137.9949 2.937653
138.4770 4.227203
138.9591 6.014587
139.4412 8.688324
139.9233 12.38577
140.4055 14.76105
140.8876 16.01743
141.3697 15.72092
141.8518 12.70050
142.3339 5.587555
142.8160 1.150482
143.2982 5.940399
143.7803 8.411316
144.2624 9.900726
144.7445 9.934662
145.2266 9.128021
145.7087 8.983124
146.1909 10.31650
146.6730 11.25537
147.1551 10.99445
147.6372 8.564545
148.1193 6.578094
148.6014 5.062592
149.0836 3.987671
149.5657 3.189606
150.0478 3.004822
150.5299 2.841583
151.0120 0.7829590
151.4941 0.9592590
151.9763 3.375549
152.4584 7.006165
152.9405 11.56485
153.4226 15.46948
153.9047 18.26541
154.3868 20.56949
154.8690 22.72540
155.3511 24.04382
155.8332 25.94308
156.3153 29.46890
156.7974 34.26721
157.2795 37.47134
157.7617 36.72110
158.2438 35.12854
158.7259 34.93378
159.2080 38.21347
159.6901 41.39740
160.1722 43.29755
160.6544 43.96259
161.1365 44.66025
161.6186 45.73572
162.1007 47.05783
162.5828 48.53979
163.0649 50.36084
163.5471 52.41309
164.0292 54.91412
164.5113 57.85016
164.9934 60.04196
165.4755 60.30209
165.9576 59.59525
166.4398 59.11649
166.9219 59.28699
167.4040 59.77710
167.8861 60.43372
168.3682 61.26227
168.8503 62.14813
169.3325 62.75696
169.8146 63.43674
170.2967 64.71536
170.7788 67.42731
171.2609 70.53012
171.7430 73.06506
172.2252 74.96466
172.7073 76.54440
173.1894 77.74808
173.6715 78.82712
174.1536 80.27133
174.6357 82.17654
175.1179 84.63382
175.6000 88.10886
176.0821 92.81821
176.5642 97.33160
177.0463 99.74820
177.5284 100.6773
178.0106 101.9685
178.4927 104.9467
178.9748 108.8673
179.4569 112.3650
179.9390 115.2891
180.4211 118.1200
180.9033 121.6460
181.3854 125.8588
181.8675 130.1085
182.3496 133.7751
182.8317 137.0737
183.3138 140.7512
183.7960 144.7669
184.2781 149.2464
184.7602 154.5180
185.2423 160.5825
185.7244 166.7577
186.2065 173.1274
186.6887 179.5435
187.1708 185.2219
187.6529 189.9288
188.1350 194.0406
188.6171 197.8422
189.0992 201.3708
189.5814 205.3049
190.0635 210.1959
190.5456 215.9957
191.0277 221.9042
191.5098 227.9005
191.9919 233.9037
192.4741 239.5412
192.9562 244.7886
193.4383 250.2351
193.9204 256.3262
194.4025 262.9882
194.8846 269.4435
195.3668 275.5211
195.8489 281.4356
196.3310 287.6901
196.8131 294.3021
197.2952 301.0845
197.7773 307.9677
198.2595 314.9099
198.7416 322.1842
199.2237 329.8058
199.7058 337.6869
200.1879 345.5110
200.6700 353.3340
201.1522 360.8793
201.6343 368.1270
202.1164 375.1190
202.5985 382.2961
203.0806 389.7992
203.5627 397.4292
204.0449 404.6904
204.5270 411.8309
205.0091 417.9467
205.4912 422.1761
205.9733 424.0999
206.4554 426.2916
206.9376 429.2549
207.4197 432.5740
207.9018 434.8144
208.3839 435.8755
208.8660 436.1502
209.3481 436.0053
209.8303 435.6710
210.3124 433.7777
210.7945 429.6207
211.2766 423.9094
211.7587 419.3582
212.2408 416.1192
212.7230 413.6935
213.2051 411.8688
213.6872 410.8655
214.1693 409.5738
214.6514 407.4933
215.1335 405.0185
215.6157 404.2692
216.0978 405.8373
216.5799 407.9787
217.0620 409.5085
217.5441 410.0560
218.0262 411.0677
218.5084 412.7941
218.9905 415.1167
219.4726 417.2874
219.9547 419.1281
220.4368 421.1935
220.9189 423.9567
221.4011 427.9637
221.8832 431.3326
222.3653 433.8927
222.8474 435.7229
223.3295 437.1592
223.8116 437.8607
224.2938 438.6703
224.7759 440.0566
225.2580 442.0018
225.7401 444.5717
226.2222 448.0338
226.7043 452.1136
227.1865 455.7635
227.6686 458.4635
228.1507 461.3833
228.6328 465.1865
229.1149 470.1451
229.5970 475.3169
230.0792 480.6031
230.5613 486.0693
231.0434 491.6787
231.5255 496.8818
232.0076 502.9973
232.4897 510.9245
232.9719 522.0115
233.4540 531.7141
233.9361 539.1442
234.4182 545.1883
234.9003 553.1074
235.3824 563.7943
235.8646 575.1464
236.3467 586.1523
236.8288 596.7166
237.3109 607.0101
237.7930 616.9070
238.2751 626.5923
238.7573 636.2396
239.2394 645.4836
239.7215 655.0846
240.2036 665.9822
240.6857 680.5305
241.1678 690.9760
241.6500 695.7525
242.1321 696.7126
242.6142 698.8756
243.0963 703.6858
243.5784 707.6749
244.0605 709.0956
244.5427 706.6539
245.0248 704.9844
245.5069 705.0822
245.9890 705.5449
246.4711 703.3845
246.9532 698.2574
247.4354 691.2336
247.9175 682.5746
248.3996 671.8978
248.8817 660.6171
249.3638 648.9719
249.8459 636.6813
250.3281 623.1969
250.8102 608.2495
251.2923 592.5376
251.7744 575.9543
252.2565 558.4066
252.7386 541.1909
253.2208 524.0119
253.7029 507.2569
254.1850 491.2719
254.6671 476.5182
255.1492 461.5328
255.6313 445.9525
256.1135 429.7836
256.5956 413.2005
257.0777 395.8930
257.5598 378.5525
258.0419 362.2735
258.5240 347.7122
259.0062 333.0894
259.4883 317.5364
259.9704 301.1963
260.4525 286.1028
260.9346 272.6424
261.4167 260.3223
261.8989 248.6204
262.3810 237.7689
262.8631 227.0406
263.3452 216.2486
263.8273 205.2701
264.3094 195.2780
264.7916 186.3785
265.2737 178.1186
265.7558 169.8756
266.2379 161.5481
266.7200 153.7481
267.2021 146.5869
267.6843 140.0409
268.1664 133.4439
268.6485 126.6488
269.1306 120.1755
269.6127 114.7711
270.0948 110.8149
270.5770 106.2076
271.0591 100.3750
271.5412 93.68265
272.0233 87.65457
272.5054 82.38538
272.9875 77.79114
273.4697 74.00909
273.9518 71.13467
274.4339 68.22290
274.9160 65.25015
275.3981 62.13605
275.8802 58.25430
276.3624 53.34827
276.8445 48.96277
277.3266 46.45343
277.8087 45.99695
278.2908 44.79175
278.7729 42.50809
279.2551 39.49017
279.7372 36.53381
280.2193 33.63992
280.7014 30.73395
281.1835 27.71115
281.6656 24.57471
282.1478 21.42419
282.6299 18.11334
283.1120 15.09085
283.5941 13.37787
284.0762 13.03613
284.5583 12.60034
285.0405 11.23309
285.5226 9.059998
286.0047 7.265656
286.4868 5.904236
286.9689 4.760590
287.4510 3.599670
287.9332 2.418182
288.4153 1.147430
288.8974 0.3754880
289.3795 2.002441
289.8616 3.025085
290.3438 3.393158
290.8259 3.514313
291.3080 3.732941
291.7901 4.054474
292.2722 4.580200
292.7543 5.510040
293.2365 6.578552
293.7186 7.087708
294.2007 7.022430
294.6828 6.793457
295.1649 6.855042
295.6470 7.063019
296.1292 6.889069
296.6113 5.905792
297.0934 4.788483
297.5755 4.850769
298.0576 5.985840
298.5397 7.023926
299.0219 6.840027
299.5040 5.961975
299.9861 5.612366
300.4682 6.248871
300.9503 7.017456
301.4324 6.895569
301.9146 6.002289
302.3967 4.862000
302.8788 3.392883
303.3609 1.999023
303.8430 1.489563
304.3251 2.224243
304.8073 2.893341
305.2894 1.978668
305.7715 3.1615999E-02
306.2536 1.618530
306.7357 1.965576
307.2178 1.825409
307.7000 2.174225
308.1821 3.164886
308.6642 3.808990
309.1463 2.675446
309.6284 0.8273320
310.1105 9.5702998E-02
310.5927 1.453003
311.0748 3.576477
311.5569 5.231567
312.0390 6.365082
312.5211 6.646606
313.0032 5.030029
313.4854 2.794922
313.9675 1.328644
314.4496 1.773834
314.9317 2.488708
315.4138 2.666107
315.8959 2.403290
316.3781 2.273254
316.8602 3.068726
317.3423 3.791748
317.8244 3.649078
318.3065 1.686066
318.7886 4.1565001E-02
319.2708 0.8494260
319.7529 0.8987730
320.2350 0.6426390
320.7171 0.1881100
321.1992 0.9868770
321.6813 1.416443
322.1635 1.236420
322.6456 1.125183
323.1277 1.050232
323.6098 1.142578
324.0919 1.624847
324.5740 2.751678
325.0562 4.068695
325.5383 5.650452
326.0204 7.791443
326.5025 8.985474
326.9846 8.214966
327.4667 6.833588
327.9489 6.279144
328.4310 6.831848
328.9131 7.931183
329.3952 9.899994
329.8773 12.80212
330.3594 14.57947
330.8416 14.08047
331.3237 13.46280
331.8058 14.23581
332.2879 16.82880
332.7700 20.09418
333.2521 24.61258
333.7343 29.79526
334.2164 32.74716
334.6985 32.16238
335.1806 31.47974
335.6627 32.66434
336.1448 36.54733
336.6270 39.32422
337.1091 40.40564
337.5912 40.81982
338.0733 42.62509
338.5554 46.14856
339.0375 49.70026
339.5197 52.53543
340.0018 54.56555
340.4839 57.05579
340.9660 60.10367
341.4481 63.43484
341.9302 66.61981
342.4124 69.66528
342.8945 72.80695
343.3766 76.17294
343.8587 79.68997
344.3408 83.13254
344.8229 86.46552
345.3051 89.87589
345.7872 93.68155
346.2693 97.77188
346.7514 101.4920
347.2335 104.5290
347.7156 107.2589
348.1978 110.0723
348.6799 113.0418
349.1620 116.8325
349.6441 122.8771
350.1262 130.0093
350.6083 135.1448
351.0905 137.5812
351.5726 139.4143
352.0547 143.4044
352.5368 148.8990
353.0189 153.8810
353.5010 156.7865
353.9832 158.8936
354.4653 161.7586
354.9474 165.4934
355.4295 169.4453
355.9116 172.9378
356.3937 176.3517
356.8759 180.2718
357.3580 186.4132
357.8401 191.9362
358.3222 194.2404
358.8043 193.8167
359.2864 193.5766
359.7686 195.8315
360.2507 198.5970
360.7328 200.0437
361.2149 198.8237
361.6970 197.7909
362.1791 198.6228
362.6613 200.4434
363.1434 201.3145
363.6255 200.6905
364.1076 198.9265
364.5897 195.8659
365.0718 191.0887
365.5540 186.6692
366.0361 183.6575
366.5182 180.9714
367.0003 177.3131
367.4824 171.8861
367.9645 166.0828
368.4467 160.1356
368.9288 154.0910
369.4109 148.2426
369.8930 143.0898
370.3751 137.7631
370.8572 131.5947
371.3394 123.8569
371.8215 116.5818
372.3036 109.8847
372.7857 103.8070
373.2678 98.54468
373.7499 94.71783
374.2321 90.48001
374.7142 84.76996
375.1963 76.90594
375.6784 70.30368
376.1605 65.25922
376.6426 61.00571
377.1248 56.64096
377.6069 52.09634
378.0890 47.86249
378.5711 44.20493
379.0532 41.03931
379.5353 38.05649
380.0175 35.21774
380.4996 32.45648
380.9817 29.54623
381.4638 26.57712
381.9459 24.21674
382.4280 22.84933
382.9102 21.90051
383.3923 20.44131
383.8744 18.43936
384.3565 15.91660
384.8386 12.17389
385.3207 8.033356
385.8029 5.535034
386.2850 5.058289
386.7671 5.106781
387.2492 4.213959
387.7313 2.661682
388.2134 1.111115
388.6956 0.3013310
389.1777 1.444550
389.6598 2.190277
390.1419 2.534851
390.6240 2.588196
391.1061 2.038727
391.5883 1.390137
392.0704 1.209015
392.5525 2.107361
393.0346 2.857819
393.5167 2.629669
393.9988 1.787354
394.4810 1.359100
394.9631 2.364990
395.4452 3.357971
395.9273 3.575958
396.4094 2.736298
396.8915 1.747833
397.3737 0.5787350
397.8558 0.5832820
398.3379 1.506805
398.8200 2.039581
399.3021 2.456848
399.7842 2.763062
400.2664 2.956482
400.7485 3.199188
401.2306 3.497589
401.7127 3.830505
402.1948 4.159302
402.6769 4.347900
403.1591 4.804779
403.6412 5.489868
404.1233 6.483154
404.6054 8.140198
405.0875 10.72836
405.5696 13.15314
406.0518 14.94577
406.5339 16.09421
407.0160 17.01105
407.4981 17.55270
407.9802 18.26178
408.4623 20.01779
408.9445 22.80374
409.4266 25.15176
409.9087 26.54160
410.3908 27.37573
410.8729 28.56964
411.3550 30.12234
411.8372 31.73764
412.3193 33.22110
412.8014 34.62073
413.2835 35.96503
413.7656 37.17545
414.2477 38.68637
414.7299 41.14282
415.2120 44.26990
415.6941 47.34732
416.1762 50.14725
416.6583 52.69980
417.1404 54.89261
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