#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-01-05 14:55:17 +0200 (Fri, 05 Jan 2018) $
#$Revision: 361 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000000.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_1000000
loop_
_publ_author_name
'El Mendili, Y.'
'Abdelouas, A.'
'Bardeau, J.-F.'
_publ_section_title
;
 Insight into the mechanism of carbon steel corrosion under aerobic and
 anaerobic conditions
;
_journal_issue                   23
_journal_name_full               'Physical Chemistry and Chemical Physics'
_journal_page_first              9197
_journal_page_last               9204
_journal_paper_doi               10.1039/c3cp50853f
_journal_volume                  15
_journal_year                    2013
_chemical_compound_source        'Corrosion product'
_chemical_formula_structural     'Fe3 O4'
_chemical_formula_sum            'Fe3 O4'
_chemical_name_mineral           Magnetite
_chemical_name_systematic        'Iron diiron(III) oxide'
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           'F 4d 2 3 -1d'
_space_group_name_H-M_alt        'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.36
_cell_length_b                   8.36
_cell_length_c                   8.36
_raman_determination_method      experimental
_[local]_chemical_compound_color Black
_[local]_chemical_compound_state Solid
_raman_measurement_device.location 'IMMM Maine university'
_raman_measurement_device.company 'HORIBA Jobin Yvon'
_raman_measurement_device.model  T64000
_raman_measurement_device.optics_type microscope
_raman_measurement_device.microscope_system dispersive
_raman_measurement_device.microscope_objective_magnification 100
_raman_measurement_device.microscope_numerical_aperture 0.90
_raman_measurement_device.excitation_laser_type Argon-Krypton
_raman_measurement_device.excitation_laser_wavelength 514
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 3
_raman_measurement_device.power_on_sample 2
_raman_measurement_device.direction_polarization unoriented
_raman_measurement_device.spot_size 0.8
_raman_measurement_device.diffraction_grating 600
_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 600
_raman_measurement.range_min     91.4
_raman_measurement.range_max     2258.4
_rod_database.code               1000000
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 y,z,x
3 z,x,y
4 x,z,y
5 y,x,z
6 z,y,x
7 x,-y,-z
8 y,-z,-x
9 z,-x,-y
10 x,-z,-y
11 y,-x,-z
12 z,-y,-x
13 -x,y,-z
14 -y,z,-x
15 -z,x,-y
16 -x,z,-y
17 -y,x,-z
18 -z,y,-x
19 -x,-y,z
20 -y,-z,x
21 -z,-x,y
22 -x,-z,y
23 -y,-x,z
24 -z,-y,x
25 1/4-x,1/4-y,1/4-z
26 1/4-y,1/4-z,1/4-x
27 1/4-z,1/4-x,1/4-y
28 1/4-x,1/4-z,1/4-y
29 1/4-y,1/4-x,1/4-z
30 1/4-z,1/4-y,1/4-x
31 1/4-x,1/4+y,1/4+z
32 1/4-y,1/4+z,1/4+x
33 1/4-z,1/4+x,1/4+y
34 1/4-x,1/4+z,1/4+y
35 1/4-y,1/4+x,1/4+z
36 1/4-z,1/4+y,1/4+x
37 1/4+x,1/4-y,1/4+z
38 1/4+y,1/4-z,1/4+x
39 1/4+z,1/4-x,1/4+y
40 1/4+x,1/4-z,1/4+y
41 1/4+y,1/4-x,1/4+z
42 1/4+z,1/4-y,1/4+x
43 1/4+x,1/4+y,1/4-z
44 1/4+y,1/4+z,1/4-x
45 1/4+z,1/4+x,1/4-y
46 1/4+x,1/4+z,1/4-y
47 1/4+y,1/4+x,1/4-z
48 1/4+z,1/4+y,1/4-x
49 x,1/2+y,1/2+z
50 1/2+x,y,1/2+z
51 1/2+x,1/2+y,z
52 y,1/2+z,1/2+x
53 1/2+y,z,1/2+x
54 1/2+y,1/2+z,x
55 z,1/2+x,1/2+y
56 1/2+z,x,1/2+y
57 1/2+z,1/2+x,y
58 x,1/2+z,1/2+y
59 1/2+x,z,1/2+y
60 1/2+x,1/2+z,y
61 y,1/2+x,1/2+z
62 1/2+y,x,1/2+z
63 1/2+y,1/2+x,z
64 z,1/2+y,1/2+x
65 1/2+z,y,1/2+x
66 1/2+z,1/2+y,x
67 x,1/2-y,1/2-z
68 1/2+x,-y,1/2-z
69 1/2+x,1/2-y,-z
70 y,1/2-z,1/2-x
71 1/2+y,-z,1/2-x
72 1/2+y,1/2-z,-x
73 z,1/2-x,1/2-y
74 1/2+z,-x,1/2-y
75 1/2+z,1/2-x,-y
76 x,1/2-z,1/2-y
77 1/2+x,-z,1/2-y
78 1/2+x,1/2-z,-y
79 y,1/2-x,1/2-z
80 1/2+y,-x,1/2-z
81 1/2+y,1/2-x,-z
82 z,1/2-y,1/2-x
83 1/2+z,-y,1/2-x
84 1/2+z,1/2-y,-x
85 -x,1/2+y,1/2-z
86 1/2-x,y,1/2-z
87 1/2-x,1/2+y,-z
88 -y,1/2+z,1/2-x
89 1/2-y,z,1/2-x
90 1/2-y,1/2+z,-x
91 -z,1/2+x,1/2-y
92 1/2-z,x,1/2-y
93 1/2-z,1/2+x,-y
94 -x,1/2+z,1/2-y
95 1/2-x,z,1/2-y
96 1/2-x,1/2+z,-y
97 -y,1/2+x,1/2-z
98 1/2-y,x,1/2-z
99 1/2-y,1/2+x,-z
100 -z,1/2+y,1/2-x
101 1/2-z,y,1/2-x
102 1/2-z,1/2+y,-x
103 -x,1/2-y,1/2+z
104 1/2-x,-y,1/2+z
105 1/2-x,1/2-y,z
106 -y,1/2-z,1/2+x
107 1/2-y,-z,1/2+x
108 1/2-y,1/2-z,x
109 -z,1/2-x,1/2+y
110 1/2-z,-x,1/2+y
111 1/2-z,1/2-x,y
112 -x,1/2-z,1/2+y
113 1/2-x,-z,1/2+y
114 1/2-x,1/2-z,y
115 -y,1/2-x,1/2+z
116 1/2-y,-x,1/2+z
117 1/2-y,1/2-x,z
118 -z,1/2-y,1/2+x
119 1/2-z,-y,1/2+x
120 1/2-z,1/2-y,x
121 1/4-x,3/4-y,3/4-z
122 3/4-x,1/4-y,3/4-z
123 3/4-x,3/4-y,1/4-z
124 1/4-y,3/4-z,3/4-x
125 3/4-y,1/4-z,3/4-x
126 3/4-y,3/4-z,1/4-x
127 1/4-z,3/4-x,3/4-y
128 3/4-z,1/4-x,3/4-y
129 3/4-z,3/4-x,1/4-y
130 1/4-x,3/4-z,3/4-y
131 3/4-x,1/4-z,3/4-y
132 3/4-x,3/4-z,1/4-y
133 1/4-y,3/4-x,3/4-z
134 3/4-y,1/4-x,3/4-z
135 3/4-y,3/4-x,1/4-z
136 1/4-z,3/4-y,3/4-x
137 3/4-z,1/4-y,3/4-x
138 3/4-z,3/4-y,1/4-x
139 1/4-x,3/4+y,3/4+z
140 3/4-x,1/4+y,3/4+z
141 3/4-x,3/4+y,1/4+z
142 1/4-y,3/4+z,3/4+x
143 3/4-y,1/4+z,3/4+x
144 3/4-y,3/4+z,1/4+x
145 1/4-z,3/4+x,3/4+y
146 3/4-z,1/4+x,3/4+y
147 3/4-z,3/4+x,1/4+y
148 1/4-x,3/4+z,3/4+y
149 3/4-x,1/4+z,3/4+y
150 3/4-x,3/4+z,1/4+y
151 1/4-y,3/4+x,3/4+z
152 3/4-y,1/4+x,3/4+z
153 3/4-y,3/4+x,1/4+z
154 1/4-z,3/4+y,3/4+x
155 3/4-z,1/4+y,3/4+x
156 3/4-z,3/4+y,1/4+x
157 1/4+x,3/4-y,3/4+z
158 3/4+x,1/4-y,3/4+z
159 3/4+x,3/4-y,1/4+z
160 1/4+y,3/4-z,3/4+x
161 3/4+y,1/4-z,3/4+x
162 3/4+y,3/4-z,1/4+x
163 1/4+z,3/4-x,3/4+y
164 3/4+z,1/4-x,3/4+y
165 3/4+z,3/4-x,1/4+y
166 1/4+x,3/4-z,3/4+y
167 3/4+x,1/4-z,3/4+y
168 3/4+x,3/4-z,1/4+y
169 1/4+y,3/4-x,3/4+z
170 3/4+y,1/4-x,3/4+z
171 3/4+y,3/4-x,1/4+z
172 1/4+z,3/4-y,3/4+x
173 3/4+z,1/4-y,3/4+x
174 3/4+z,3/4-y,1/4+x
175 1/4+x,3/4+y,3/4-z
176 3/4+x,1/4+y,3/4-z
177 3/4+x,3/4+y,1/4-z
178 1/4+y,3/4+z,3/4-x
179 3/4+y,1/4+z,3/4-x
180 3/4+y,3/4+z,1/4-x
181 1/4+z,3/4+x,3/4-y
182 3/4+z,1/4+x,3/4-y
183 3/4+z,3/4+x,1/4-y
184 1/4+x,3/4+z,3/4-y
185 3/4+x,1/4+z,3/4-y
186 3/4+x,3/4+z,1/4-y
187 1/4+y,3/4+x,3/4-z
188 3/4+y,1/4+x,3/4-z
189 3/4+y,3/4+x,1/4-z
190 1/4+z,3/4+y,3/4-x
191 3/4+z,1/4+y,3/4-x
192 3/4+z,3/4+y,1/4-x
loop_
_raman_complementary.id
_raman_complementary.method
1 XRD
2 EDX
loop_
_raman_prediction.id
_raman_prediction.method
_raman_prediction.active_bands
_raman_prediction.mode_count
1 Factor_group_theory 'A1g + Eg + 3T2g' 5
2 DFT 'A1g + Eg + 3T2g' 5
loop_
_raman_measurement_device_calibration.id
_raman_measurement_device_calibration.standard
1 Silicon_wafer
2 Diamond
loop_
_rod_related_entry.id
_rod_related_entry.code
_rod_related_entry.database
_rod_related_entry.uri
_rod_related_entry.description
1 7228110 COD http://www.crystallography.net/cod/7228110.html
;
 The structure contains the XRD analysis data.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
91.5 1155
96.3 1139
101.1 1208
105.9 1316
110.7 1342
115.5 1460
120.3 1451
125.1 1452
129.9 1413
134.6 1445
139.4 1414
144.2 1393
149 1379
153.8 1329
158.5 1380
163.3 1344
168.1 1315
172.9 1335
177.6 1320
182.4 1367
187.1 1241
191.9 1301
196.7 1265
201.4 1280
206.2 1266
210.9 1177
215.7 1181
220.4 1176
225.1 1145
229.9 1163
234.6 1175
239.3 1148
244.1 1229
248.8 1159
253.5 1217
258.3 1172
263 1217
267.7 1196
272.4 1212
277.1 1263
281.8 1294
286.5 1356
291.2 1309
296 1400
300.7 1408
305.4 1421
310.1 1419
314.7 1500
319.4 1453
324.1 1422
328.8 1404
333.5 1330
338.2 1402
342.9 1316
347.5 1325
352.2 1336
356.9 1318
361.6 1324
366.2 1286
370.9 1298
375.6 1266
380.2 1288
384.9 1304
389.5 1289
394.2 1308
398.8 1261
403.5 1265
408.1 1327
412.8 1267
417.4 1295
422.1 1252
426.7 1303
431.3 1299
436 1348
440.6 1350
445.2 1324
449.8 1337
454.5 1372
459.1 1344
463.7 1368
468.3 1366
472.9 1343
477.5 1330
482.1 1410
486.7 1416
491.4 1383
496 1375
500.6 1341
505.2 1391
509.7 1387
514.3 1394
518.9 1434
523.5 1431
528.1 1450
532.7 1503
537.3 1524
541.8 1486
546.4 1516
551 1491
555.6 1444
560.1 1492
564.7 1435
569.3 1446
573.8 1410
578.4 1385
582.9 1386
587.5 1387
592 1404
596.6 1391
601.1 1452
605.7 1473
610.2 1544
614.8 1592
619.3 1645
623.8 1749
628.4 1790
632.9 1975
637.4 2063
642 2168
646.5 2399
651 2573
655.5 2782
660 3059
664.6 3176
669.1 3255
673.6 3241
678.1 3199
682.6 3059
687.1 2770
691.6 2531
696.1 2272
700.6 2049
705.1 1799
709.6 1640
714.1 1509
718.6 1384
723.1 1284
727.5 1181
732 1074
736.5 1047
741 937
745.5 910
749.9 877
754.4 880
758.9 860
763.3 812
767.8 792
772.3 784
776.7 731
781.2 721
785.6 737
790.1 716
794.5 700
799 686
803.4 695
807.9 705
812.3 660
816.7 649
821.2 651
825.6 636
830 662
834.5 629
838.9 619
843.3 640
847.7 623
852.2 601
856.6 606
861 588
865.4 582
869.8 599
874.2 608
878.6 601
883 604
887.4 612
891.8 602
896.2 643
900.6 602
905 568
909.4 577
913.8 605
918.2 612
922.6 580
927 577
931.4 608
935.7 573
940.1 600
944.5 589
948.9 594
953.2 597
957.6 603
962 597
966.3 586
970.7 589
975 581
979.4 581
983.8 538
988.1 608
992.5 568
996.8 546
1001.2 541
1005.5 581
1009.8 559
1014.2 572
1018.5 558
1022.9 542
1027.2 550
1031.5 569
1035.9 555
1040.2 550
1044.5 568
1048.8 554
1053.1 523
1057.5 558
1061.8 571
1066.1 550
1070.4 552
1074.7 524
1079 525
1083.3 516
1087.6 532
1091.9 519
1096.2 522
1100.5 511
1104.8 473
1109.1 525
1113.4 539
1117.7 531
1122 563
1126.3 522
1130.5 516
1134.8 523
1139.1 482
1143.4 511
1147.6 478
1151.9 507
1156.2 484
1160.5 508
1164.7 545
1169 503
1173.2 517
1177.5 494
1181.8 500
1186 503
1190.3 506
1194.5 478
1198.8 521
1203 466
1207.2 472
1211.5 472
1215.7 476
1220 457
1224.2 462
1228.4 461
1232.7 453
1236.9 459
1241.1 494
1245.3 461
1249.6 472
1253.8 450
1258 445
1262.2 473
1266.4 472
1270.7 478
1274.9 473
1279.1 486
1283.3 465
1287.5 475
1291.7 448
1295.9 472
1300.1 472
1304.3 452
1308.5 458
1312.7 457
1316.9 477
1321 474
1325.2 478
1329.4 442
1333.6 462
1337.8 464
1341.9 446
1346.1 466
1350.3 437
1354.5 438
1358.6 435
1362.8 458
1367 449
1371.1 457
1375.3 455
1379.5 447
1383.6 457
1387.8 422
1391.9 416
1396.1 412
1400.2 425
1404.4 412
1408.5 429
1412.7 442
1416.8 430
1420.9 439
1425.1 432
1429.2 429
1433.3 421
1437.5 409
1441.6 417
1445.7 462
1449.8 415
1454 401
1458.1 429
1462.2 412
1466.3 442
1470.4 401
1474.5 395
1478.7 399
1482.8 389
1486.9 435
1491 426
1495.1 423
1499.2 381
1503.3 406
1507.4 405
1511.5 411
1515.6 402
1519.7 407
1523.7 409
1527.8 381
1531.9 403
1536 416
1540.1 410
1544.2 404
1548.2 390
1552.3 428
1556.4 392
1560.4 398
1564.5 392
1568.6 398
1572.6 408
1576.7 378
1580.8 409
1584.8 383
1588.9 405
1592.9 398
1597 407
1601 394
1605.1 416
1609.1 401
1613.2 399
1617.2 398
1621.3 389
1625.3 392
1629.3 387
1633.4 393
1637.4 363
1641.4 391
1645.5 391
1649.5 390
1653.5 378
1657.6 392
1661.6 392
1665.6 367
1669.6 375
1673.6 374
1677.6 406
1681.7 374
1685.7 378
1689.7 362
1693.7 379
1697.7 372
1701.7 374
1705.7 369
1709.7 380
1713.7 397
1717.7 363
1721.7 362
1725.7 384
1729.6 367
1733.6 389
1737.6 374
1741.6 397
1745.6 385
1749.6 395
1753.5 396
1757.5 380
1761.5 382
1765.5 393
1769.4 394
1773.4 361
1777.4 383
1781.3 363
1785.3 372
1789.2 373
1793.2 386
1797.2 364
1801.1 384
1805.1 386
1809 363
1813 355
1816.9 383
1820.9 357
1824.8 370
1828.7 346
1832.7 369
1836.6 347
1840.6 379
1844.5 369
1848.4 373
1852.3 360
1856.3 372
1860.2 373
1864.1 372
1868 360
1872 365
1875.9 373
1879.8 351
1883.7 350
1887.6 347
1891.5 376
1895.5 353
1899.4 361
1903.3 370
1907.2 358
1911.1 371
1915 354
1918.9 373
1922.8 369
1926.7 363
1930.6 351
1934.4 352
1938.3 353
1942.2 332
1946.1 346
1950 391
1953.9 341
1957.7 366
1961.6 340
1965.5 379
1969.4 367
1973.2 366
1977.1 343
1981 369
1984.9 338
1988.7 353
1992.6 348
1996.4 338
2000.3 345
2004.2 360
2008 372
2011.9 357
2015.7 360
2019.6 350
2023.4 339
2027.3 372
2031.1 379
2034.9 329
2038.8 357
2042.6 351
2046.5 345
2050.3 372
2054.1 350
2058 350
2061.8 355
2065.6 349
2069.5 338
2073.3 364
2077.1 344
2080.9 373
2084.7 338
2088.6 352
2092.4 376
2096.2 374
2100 357
2103.8 357
2107.6 346
2111.4 355
2115.2 351
2119 362
2122.8 360
2126.6 368
2130.4 380
2134.2 372
2138 365
2141.8 362
2145.6 362
2149.4 341
2153.2 359
2157 356
2160.7 374
2164.5 352
2168.3 363
2172.1 376
2175.9 367
2179.6 362
2183.4 366
2187.2 368
2190.9 362
2194.7 354
2198.5 373
2202.2 385
2206 376
2209.8 390
2213.5 359
2217.3 362
2221 372
2224.8 371
2228.5 351
2232.3 383
2236 388
2239.8 380
2243.5 396
2247.3 387
2251 365
2254.8 396
2258.5 377