#\#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