#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 14:03:36 +0300 (Thu, 26 Apr 2018) $
#$Revision: 640 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000174.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_1000174
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 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            R150060.rod
_rod_data_source.block           3500000
_rod_database.code               1000174
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
93.97052 0.0000000E+00
94.45264 0.4526370
94.93475 1.500824
95.41687 2.351440
95.89898 3.580811
96.38110 4.895935
96.86321 4.754120
97.34533 3.130402
97.82745 0.5433350
98.30956 6.3415997E-02
98.79168 1.651642
99.27380 3.141068
99.75591 4.300262
100.2380 5.025345
100.7201 4.918289
101.2023 3.720169
101.6844 1.925522
102.1665 0.9417110
102.6486 0.6757970
103.1307 0.8763280
103.6128 1.614685
104.0950 2.976135
104.5771 4.405746
105.0592 5.318390
105.5413 6.071487
106.0234 7.330444
106.5055 9.893768
106.9877 13.31534
107.4698 15.87721
107.9519 17.75638
108.4340 18.17075
108.9161 17.02084
109.3982 14.84264
109.8804 12.63484
110.3625 11.06465
110.8446 9.434067
111.3267 8.082504
111.8088 7.869919
112.2909 7.787506
112.7731 7.449997
113.2552 6.861191
113.7373 6.274033
114.2194 5.951965
114.7015 5.970932
115.1836 5.959579
115.6658 6.125305
116.1479 6.156921
116.6300 5.767014
117.1121 4.901855
117.5942 3.702072
118.0763 2.475372
118.5584 1.053589
119.0406 6.2134001E-02
119.5227 0.3090970
120.0048 6.4208999E-02
120.4869 0.4517520
120.9690 0.7891240
121.4511 0.8280330
121.9333 1.309402
122.4154 2.954697
122.8975 4.656250
123.3796 5.466843
123.8617 5.721115
124.3438 5.467148
124.8260 4.201492
125.3081 2.595886
125.7902 1.201096
126.2723 0.1847230
126.7544 0.4479830
127.2365 0.5948180
127.7187 7.0891999E-02
128.2008 0.7215420
128.6829 1.041046
129.1650 1.192642
129.6471 1.403717
130.1292 1.823654
130.6114 2.431198
131.0935 2.912430
131.5756 3.366104
132.0577 3.585220
132.5398 3.403366
133.0219 2.919144
133.5041 2.349808
133.9862 1.863815
134.4683 1.446976
134.9504 1.251114
135.4325 1.342697
135.9146 1.546906
136.3968 1.762894
136.8789 1.981522
137.3610 2.276901
137.8431 2.795410
138.3252 3.635818
138.8073 4.102997
139.2895 3.953659
139.7716 3.489899
140.2537 3.069046
140.7358 2.787399
141.2179 2.489166
141.7000 1.886871
142.1821 1.006088
142.6643 0.2660680
143.1464 2.4094000E-02
143.6285 2.0450000E-03
144.1106 0.1984410
144.5927 0.8955080
145.0748 1.651413
145.5570 2.046326
146.0391 2.076355
146.5212 2.056915
147.0033 2.377045
147.4854 3.113541
147.9675 3.440002
148.4497 2.596413
148.9318 1.669464
149.4139 1.292786
149.8960 1.589096
150.3781 2.174904
150.8602 2.517387
151.3424 2.626518
151.8245 1.710564
152.3066 0.3789900
152.7887 1.092506
153.2708 2.514084
153.7529 3.807304
154.2351 4.997856
154.7172 6.153351
155.1993 7.305222
155.6814 8.360809
156.1635 9.431625
156.6456 10.39530
157.1278 11.02882
157.6099 11.20447
158.0920 11.05530
158.5741 11.15266
159.0562 11.49737
159.5383 12.02211
160.0205 12.89185
160.5026 13.95214
160.9847 14.82008
161.4668 15.22359
161.9489 15.30376
162.4310 15.68349
162.9131 16.66472
163.3953 17.62568
163.8774 18.22248
164.3595 18.47754
164.8416 18.55391
165.3237 18.41724
165.8058 18.19519
166.2880 18.17401
166.7701 18.43051
167.2522 18.85015
167.7343 19.37066
168.2164 20.03465
168.6985 20.58766
169.1807 20.64624
169.6628 20.56531
170.1449 20.81460
170.6270 21.68175
171.1091 22.91646
171.5912 23.98355
172.0734 24.93906
172.5555 25.59377
173.0376 25.60825
173.5197 25.38371
174.0018 25.52112
174.4839 26.46049
174.9661 28.03257
175.4482 29.20950
175.9303 29.66676
176.4124 30.03848
176.8945 30.43698
177.3766 30.87542
177.8588 31.34302
178.3409 31.78676
178.8230 32.19398
179.3051 32.86248
179.7872 34.01608
180.2693 35.27725
180.7515 36.63578
181.2336 37.99812
181.7157 39.16470
182.1978 39.92868
182.6799 40.20120
183.1620 40.81223
183.6441 41.93794
184.1263 43.11804
184.6084 44.11712
185.0905 44.97845
185.5726 45.95441
186.0547 47.25449
186.5368 48.91696
187.0190 50.30355
187.5011 51.23374
187.9832 52.02429
188.4653 52.83194
188.9474 53.67773
189.4296 54.66817
189.9117 55.99524
190.3938 57.63530
190.8759 59.05650
191.3580 60.11111
191.8401 60.95470
192.3223 61.74232
192.8044 62.48985
193.2865 63.22241
193.7686 63.82220
194.2507 64.37580
194.7328 65.26315
195.2150 66.94103
195.6971 68.98152
196.1792 70.47015
196.6613 71.10639
197.1434 71.67032
197.6255 72.80487
198.1077 74.33789
198.5898 75.82474
199.0719 76.92899
199.5540 77.77440
200.0361 78.89008
200.5182 80.36909
201.0004 82.04958
201.4825 83.97431
201.9646 86.01424
202.4467 87.82542
202.9288 89.12155
203.4109 89.95914
203.8930 90.88755
204.3752 92.03393
204.8573 93.12321
205.3394 94.21667
205.8215 95.19508
206.3036 95.81789
206.7857 95.72239
207.2679 94.82061
207.7500 94.17751
208.2321 94.18906
208.7142 94.09077
209.1963 93.57653
209.6784 92.79554
210.1606 92.04506
210.6427 91.52591
211.1248 91.25068
211.6069 91.04882
212.0890 91.13874
212.5711 91.09536
213.0533 90.70284
213.5354 90.00657
214.0175 89.15393
214.4996 88.21220
214.9817 87.06692
215.4638 86.73342
215.9460 87.71423
216.4281 88.86147
216.9102 89.64505
217.3923 90.05504
217.8744 90.34343
218.3565 90.70170
218.8387 91.12403
219.3208 91.81702
219.8029 93.13416
220.2850 94.40540
220.7671 95.16677
221.2492 95.43518
221.7314 95.58643
222.2135 95.91794
222.6956 96.45018
223.1777 97.03608
223.6598 97.66603
224.1419 98.35502
224.6240 99.07474
225.1062 99.83289
225.5883 100.7530
226.0704 102.0573
226.5525 103.6595
227.0346 104.9249
227.5167 105.5472
227.9989 105.9817
228.4810 106.5854
228.9631 107.3734
229.4452 108.3349
229.9273 109.4983
230.4094 110.8298
230.8916 112.2556
231.3737 113.8541
231.8558 115.4862
232.3379 116.9772
232.8200 118.3217
233.3021 119.7050
233.7843 121.0794
234.2664 122.5562
234.7485 124.4238
235.2306 127.0123
235.7127 129.8428
236.1948 132.2771
236.6770 134.2716
237.1591 135.9764
237.6412 137.4161
238.1233 138.6846
238.6054 139.8296
239.0875 140.8467
239.5697 141.7376
240.0518 142.4384
240.5339 142.8501
241.0160 143.4249
241.4981 144.4208
241.9802 145.6725
242.4624 147.0627
242.9445 148.5791
243.4266 149.9119
243.9087 150.5631
244.3908 150.4612
244.8729 149.8758
245.3550 148.6848
245.8372 147.1614
246.3193 145.4915
246.8014 143.7236
247.2835 141.8903
247.7656 140.1018
248.2477 138.6236
248.7299 136.5476
249.2120 133.3381
249.6941 129.7492
250.1762 126.3030
250.6583 123.1552
251.1404 120.2063
251.6226 117.3274
252.1047 114.7831
252.5868 111.7358
253.0689 107.8253
253.5510 103.6450
254.0331 99.54199
254.5153 95.63629
254.9974 91.87280
255.4795 88.15001
255.9616 84.52035
256.4437 80.87867
256.9258 76.96095
257.4080 73.19044
257.8901 69.88158
258.3722 67.11029
258.8543 64.62701
259.3364 62.09014
259.8185 59.46452
260.3007 56.82806
260.7828 54.08850
261.2649 51.39803
261.7470 48.88108
262.2291 46.53020
262.7112 44.24313
263.1934 41.84210
263.6755 39.14636
264.1576 37.09401
264.6397 36.28564
265.1218 35.49543
265.6039 33.99804
266.0861 31.82091
266.5682 29.44756
267.0503 27.31606
267.5324 25.42980
268.0145 23.90071
268.4966 22.97344
268.9788 22.08665
269.4609 20.85712
269.9430 19.38747
270.4251 18.14619
270.9072 17.58253
271.3893 17.74297
271.8715 17.28569
272.3536 15.76131
272.8357 14.20539
273.3178 12.99518
273.7999 12.11348
274.2820 11.45118
274.7642 10.96661
275.2463 10.63512
275.7284 10.16164
276.2105 9.639404
276.6926 8.917702
277.1747 7.631104
277.6568 6.093750
278.1389 5.059685
278.6211 5.008919
279.1032 5.665924
279.5853 5.836502
280.0674 5.365173
280.5495 4.708023
281.0316 3.783684
281.5138 2.771622
281.9959 2.020470
282.4780 1.705231
282.9601 1.654991
283.4422 1.434273
283.9243 0.8874590
284.4065 0.4846270
284.8886 0.4571300
285.3707 0.5955960
285.8528 0.5694350
286.3349 0.2565770
286.8170 0.1664430
287.2992 0.3997340
287.7813 0.3955760
288.2634 0.3825450
288.7455 0.2865370
289.2276 0.2423250
289.7097 0.4951020
290.1919 1.113525
290.6740 1.758141
291.1561 1.974510
291.6382 1.689590
292.1203 1.534027
292.6024 1.778412
293.0846 2.061142
293.5667 1.941765
294.0488 1.372932
294.5309 0.8088910
295.0130 0.7125090
295.4951 1.093506
295.9773 1.284309
296.4594 1.205399
296.9415 0.9702610
297.4236 0.4955830
297.9057 0.1640170
298.3878 0.5042270
298.8700 1.5480000E-02
299.3521 1.126816
299.8342 1.719200
300.3163 1.318245
300.7984 0.7804720
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305.1375 7.4653998E-02
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306.5838 4.6103999E-02
307.0659 1.203522
307.5481 1.623749
308.0302 1.204231
308.5123 0.7097400
308.9944 0.2933350
309.4765 2.0316999E-02
309.9586 0.1616210
310.4408 9.7115003E-02
310.9229 7.9185002E-02
311.4050 0.3050840
311.8871 0.5964050
312.3692 0.7118910
312.8513 0.4028400
313.3335 1.4847000E-02
313.8156 8.2176000E-02
314.2977 0.2823030
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315.7440 0.5696490
316.2262 1.049057
316.7083 0.8283230
317.1904 0.3701480
317.6725 2.7160000E-03
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319.1188 0.4645390
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345.6353 22.93423
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357.6882 40.70992
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363.4735 41.45515
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365.4020 41.19022
365.8841 40.56790
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366.8484 38.55656
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368.7768 34.37525
369.2589 33.25040
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379.3834 7.676117
379.8655 7.325645
380.3476 6.663658
380.8297 5.604378
381.3119 4.495598
381.7940 3.634796
382.2761 3.017128
382.7582 2.676598
383.2403 2.884903
383.7224 3.072929
384.2046 2.738846
384.6867 2.029434
385.1688 1.484146
385.6509 1.585388
386.1330 2.019661
386.6151 1.987671
387.0973 1.328201
387.5794 0.7899250
388.0615 1.115440
388.5436 1.743004
389.0257 1.821388
389.5078 0.9727780
389.9900 5.8196999E-02
390.4721 0.6272890
390.9542 0.7831950
391.4363 0.8912200
391.9184 1.099976
392.4005 1.267654
392.8827 1.179535
393.3648 0.8235630
393.8469 0.4535140
394.3290 8.7233998E-02
394.8111 0.2066190
395.2932 0.2818680
395.7754 0.1041180
396.2575 0.1426930
396.7396 0.3080290
397.2217 0.3968960
397.7038 0.5014950
398.1859 0.7980960
398.6681 0.9624710
399.1501 0.6765900
399.6323 5.1353000E-02
400.1144 0.5056460
400.5965 0.7840960
401.0786 0.8733900
401.5607 1.027031
402.0428 1.312386
402.5250 1.534210
403.0071 1.590530
403.4892 1.596519
403.9713 1.676308
404.4534 1.859482
404.9355 2.114349
405.4177 2.403938
405.8998 2.722137
406.3819 3.114449
406.8640 3.737198
407.3461 4.276237
407.8282 4.462898
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408.7925 4.536385
409.2746 4.996376
409.7567 5.749176
410.2388 6.511276
410.7209 7.547516
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