#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2017-07-28 12:28:49 +0300 (Fri, 28 Jul 2017) $
#$Revision: 108 $
#$URL: svn://172.16.1.111/rod/cif/7/20/00/7200000.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_7200000
loop_
_publ_author_name
'El Mendili, Y'
'Abdelouas, A.'
'Bardeau, J'
_publ_section_title
;
 Impact of a sulphidogenic environment on the corrosion behavior of carbon
 steel at 90 C
;
_journal_name_full               'RSC Advances'
_journal_page_first              15148
_journal_page_last               15156
_journal_volume                  3
_journal_year                    2013
_chemical_compound_source        commercial
_chemical_formula_structural     'Fe S2'
_chemical_formula_sum            'Fe S2'
_chemical_name_mineral           Pyrite
_chemical_name_systematic        'Fe S2'
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.42
_cell_length_b                   5.42
_cell_length_c                   5.42
_raman_determination_method      experimental
_[local]_chemical_compound_color gray
_[local]_chemical_compound_state Solid
_raman_measurement_device.location 'IMMM Maine university'
_raman_measurement_device.company 'HORIBA Jobin Yvon'
_raman_measurement_device.name   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     91.4668
_raman_measurement.range_max     2258.48
_rod_data_source.file            YE0003.rod
_rod_data_source.block           1000002
_rod_database.code               7200000
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 DFT 'Ag +Eg +3Tg +2Au +2Eu +6Tu' 15
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 7228542 COD http://www.crystallography.net/cod/7228542.html
;
 The structure contains the XRD analysis data.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
91.4668 26.8224
96.273 22.9824
101.079 22.9824
105.881 24.9024
110.682 26.0544
115.479 22.0224
120.273 20.4864
125.065 19.5264
129.857 17.0304
134.644 13.9584
139.429 13.3824
144.211 14.5344
148.991 15.4944
153.769 14.9184
158.544 16.8384
163.317 12.6144
168.088 12.6144
172.854 10.5024
177.62 9.9264
182.383 9.5424
187.142 9.7344
191.901 10.5024
196.655 9.3504
201.409 10.3104
206.159 10.5024
210.908 8.7744
215.653 11.8464
220.396 14.1504
225.138 8.5824
229.876 9.9264
234.611 8.7744
239.344 10.3104
244.075 9.3504
248.804 7.0464
253.53 10.5024
258.254 9.5424
262.973 8.5824
267.692 7.8144
272.409 8.5824
277.123 8.5824
281.833 11.6544
286.543 9.3504
291.248 10.8864
295.954 11.4624
300.654 8.9664
305.355 8.5824
310.051 8.7744
314.745 11.2704
319.436 12.6144
324.126 13.3824
328.815 14.5344
333.499 22.0224
338.182 79.0464
342.859 730.8864
347.537 386.8224
352.212 76.3584
356.885 33.3504
361.556 37.9584
366.223 50.0544
370.889 71.9424
375.551 545.2224
380.212 2667.5904
384.87 608.3904
389.527 93.8304
394.179 53.3184
398.83 36.4224
403.48 27.3984
408.126 24.3264
412.769 17.4144
417.411 19.5264
422.05 25.2864
426.686 73.2864
431.321 171.2064
435.953 61.1904
440.583 21.0624
445.209 14.9184
449.834 14.1504
454.457 13.1904
459.076 12.8064
463.695 9.1584
468.309 14.1504
472.924 13.9584
477.533 14.7264
482.143 10.8864
486.748 12.2304
491.351 10.3104
495.952 8.7744
500.553 8.7744
505.15 10.1184
509.744 10.6944
514.336 10.3104
518.925 9.5424
523.511 7.6224
528.096 8.7744
532.679 8.9664
537.26 8.9664
541.838 9.1584
546.412 10.3104
550.987 9.5424
555.556 12.0384
560.126 9.3504
564.691 11.0784
569.254 8.1984
573.818 11.4624
578.376 10.8864
582.933 8.7744
587.487 13.5744
592.039 10.3104
596.589 13.7664
601.137 14.1504
605.682 13.5744
610.226 11.0784
614.767 13.1904
619.306 14.3424
623.842 12.0384
628.375 13.3824
632.907 13.9584
637.435 12.8064
641.963 15.4944
646.487 14.3424
651.011 12.2304
655.53 13.5744
660.047 10.6944
664.564 14.1504
669.077 17.6064
673.588 14.7264
678.096 12.8064
682.602 16.8384
687.107 14.9184
691.609 15.6864
696.106 12.9984
700.604 13.9584
705.099 13.7664
709.593 15.8784
714.082 16.8384
718.571 16.2624
723.055 17.6064
727.54 15.6864
732.021 16.6464
736.499 15.4944
740.977 11.6544
745.451 15.4944
749.923 14.7264
754.393 13.5744
758.86 17.4144
763.326 18.3744
767.789 21.0624
772.25 20.8704
776.709 19.7184
781.164 16.4544
785.619 18.7584
790.072 17.7984
794.52 19.5264
798.969 23.5584
803.413 23.9424
807.857 22.4064
812.297 19.5264
816.735 15.1104
821.173 12.0384
825.606 13.7664
830.038 15.6864
834.467 16.6464
838.894 17.2224
843.319 15.3024
847.742 13.3824
852.163 12.0384
856.582 13.5744
860.999 10.5024
865.412 14.9184
869.824 14.3424
874.235 9.1584
878.641 7.0464
883.047 6.0864
887.449 6.4704
891.849 5.3184
896.249 5.3184
900.645 5.8944
905.039 6.0864
909.43 6.4704
913.822 6.0864
918.209 6.2784
922.595 5.1264
926.976 4.9344
931.357 5.5104
935.737 6.8544
940.114 5.1264
944.489 4.7424
948.86 5.8944
953.231 4.3584
957.597 6.4704
961.964 7.2384
966.327 6.2784
970.689 6.0864
975.048 5.3184
979.404 6.8544
983.759 6.6624
988.111 6.6624
992.463 7.2384
996.812 5.1264
1001.16 6.4704
1005.5 8.1984
1009.84 5.8944
1014.18 10.5024
1018.52 7.4304
1022.85 5.7024
1027.19 6.8544
1031.52 8.7744
1035.85 7.6224
1040.17 6.8544
1044.5 6.6624
1048.82 8.7744
1053.14 7.8144
1057.46 7.2384
1061.77 8.0064
1066.09 8.1984
1070.4 7.6224
1074.71 6.6624
1079.02 8.3904
1083.32 6.2784
1087.62 5.8944
1091.92 7.4304
1096.22 6.6624
1100.52 8.0064
1104.81 4.3584
1109.11 6.8544
1113.4 8.7744
1117.68 8.0064
1121.97 9.1584
1126.25 8.3904
1130.54 6.4704
1134.82 8.3904
1139.09 6.4704
1143.37 3.5904
1147.64 7.2384
1151.91 7.2384
1156.18 6.6624
1160.45 7.8144
1164.71 6.0864
1168.98 7.4304
1173.24 8.3904
1177.49 5.1264
1181.75 6.6624
1186.01 6.8544
1190.26 7.0464
1194.51 6.2784
1198.76 7.4304
1203 8.7744
1207.24 6.4704
1211.49 7.6224
1215.73 5.1264
1219.96 7.8144
1224.2 7.2384
1228.43 7.8144
1232.66 6.8544
1236.89 3.7824
1241.12 5.5104
1245.34 8.1984
1249.57 5.5104
1253.79 6.4704
1258.01 5.7024
1262.22 5.1264
1266.44 7.4304
1270.65 7.6224
1274.86 6.4704
1279.07 5.1264
1283.27 7.0464
1287.48 4.5504
1291.68 7.6224
1295.88 5.8944
1300.08 5.3184
1304.28 6.6624
1308.47 5.5104
1312.66 6.4704
1316.85 6.8544
1321.04 4.9344
1325.22 4.3584
1329.41 7.2384
1333.59 6.4704
1337.77 7.4304
1341.94 5.7024
1346.12 3.9744
1350.29 6.2784
1354.46 5.7024
1358.63 7.4304
1362.8 4.5504
1366.96 5.1264
1371.13 5.8944
1375.29 4.7424
1379.45 6.0864
1383.61 5.1264
1387.76 5.7024
1391.91 7.2384
1396.06 7.0464
1400.21 4.3584
1404.36 4.7424
1408.5 6.4704
1412.65 6.8544
1416.79 8.0064
1420.93 6.4704
1425.06 7.8144
1429.2 7.8144
1433.33 7.8144
1437.46 6.8544
1441.59 7.6224
1445.71 6.6624
1449.84 7.4304
1453.96 7.4304
1458.08 8.0064
1462.2 8.0064
1466.32 9.9264
1470.43 6.0864
1474.54 8.3904
1478.65 6.2784
1482.76 7.2384
1486.87 7.8144
1490.97 8.3904
1495.08 9.3504
1499.18 7.2384
1503.27 7.0464
1507.37 6.8544
1511.47 8.1984
1515.56 8.7744
1519.65 6.8544
1523.74 9.1584
1527.82 7.6224
1531.91 8.0064
1535.99 7.0464
1540.07 6.8544
1544.15 6.2784
1548.23 8.7744
1552.3 10.6944
1556.37 8.7744
1560.44 8.9664
1564.51 6.8544
1568.58 5.8944
1572.64 6.6624
1576.71 6.8544
1580.77 9.1584
1584.82 8.1984
1588.88 8.1984
1592.94 8.9664
1596.99 7.8144
1601.04 8.1984
1605.09 6.8544
1609.14 6.0864
1613.18 5.8944
1617.22 6.6624
1621.27 7.8144
1625.31 7.0464
1629.34 8.3904
1633.38 5.1264
1637.41 6.6624
1641.44 8.0064
1645.47 6.8544
1649.5 7.0464
1653.52 8.3904
1657.55 4.7424
1661.57 6.4704
1665.59 6.4704
1669.61 6.6624
1673.62 8.7744
1677.64 7.0464
1681.65 6.6624
1685.66 5.1264
1689.67 5.5104
1693.67 6.4704
1697.68 6.6624
1701.68 6.6624
1705.68 6.0864
1709.68 5.1264
1713.67 9.1584
1717.67 6.6624
1721.66 5.7024
1725.65 6.6624
1729.64 8.7744
1733.63 7.4304
1737.61 6.6624
1741.59 5.8944
1745.58 8.5824
1749.56 6.8544
1753.53 8.5824
1757.51 5.8944
1761.48 6.4704
1765.45 7.0464
1769.42 6.4704
1773.39 7.8144
1777.36 8.0064
1781.32 7.2384
1785.28 6.8544
1789.24 7.8144
1793.2 6.0864
1797.16 9.1584
1801.11 7.2384
1805.06 6.2784
1809.01 8.0064
1812.96 9.3504
1816.91 6.2784
1820.85 8.5824
1824.8 7.6224
1828.74 8.7744
1832.68 8.7744
1836.61 8.5824
1840.55 6.6624
1844.48 8.5824
1848.41 8.7744
1852.34 9.5424
1856.27 9.3504
1860.2 8.7744
1864.12 10.6944
1868.04 10.3104
1871.97 9.3504
1875.88 5.5104
1879.8 9.7344
1883.72 7.4304
1887.63 8.0064
1891.54 6.4704
1895.45 6.8544
1899.36 6.4704
1903.26 9.3504
1907.16 7.2384
1911.07 8.3904
1914.97 10.1184
1918.86 8.1984
1922.76 8.1984
1926.65 9.3504
1930.55 5.8944
1934.44 5.8944
1938.32 7.2384
1942.21 8.1984
1946.1 9.9264
1949.98 6.8544
1953.86 8.1984
1957.74 8.7744
1961.62 8.3904
1965.5 8.1984
1969.37 8.3904
1973.24 9.3504
1977.11 8.7744
1980.98 8.7744
1984.85 6.6624
1988.71 8.1984
1992.57 8.9664
1996.44 6.8544
2000.3 9.1584
2004.15 6.2784
2008.01 8.0064
2011.86 9.7344
2015.71 9.7344
2019.56 8.5824
2023.41 7.4304
2027.26 10.1184
2031.1 8.3904
2034.94 8.7744
2038.79 9.5424
2042.63 9.7344
2046.46 10.6944
2050.3 10.3104
2054.13 9.3504
2057.96 9.7344
2061.79 9.9264
2065.62 8.7744
2069.45 9.9264
2073.27 8.7744
2077.09 9.5424
2080.91 9.9264
2084.74 9.7344
2088.55 9.5424
2092.37 11.2704
2096.18 12.2304
2099.99 9.7344
2103.8 12.0384
2107.61 9.5424
2111.42 8.9664
2115.22 9.1584
2119.03 9.7344
2122.83 10.8864
2126.63 9.3504
2130.42 10.5024
2134.22 9.7344
2138.01 7.8144
2141.81 11.0784
2145.6 11.6544
2149.39 9.1584
2153.17 11.8464
2156.96 12.2304
2160.74 10.8864
2164.52 10.6944
2168.3 9.7344
2172.08 11.8464
2175.85 11.0784
2179.63 11.0784
2183.4 11.6544
2187.17 13.1904
2190.94 10.8864
2194.71 11.2704
2198.47 8.9664
2202.24 10.6944
2206 11.8464
2209.76 11.8464
2213.52 10.6944
2217.28 12.2304
2221.03 12.6144
2224.78 11.6544
2228.53 12.0384
2232.28 11.6544
2236.03 12.6144
2239.78 12.0384
2243.52 11.4624
2247.27 12.0384
2251.01 13.3824
2254.75 9.9264
2258.48 14.7264