#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:33:43 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1146 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000566.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_1000566 loop_ _publ_author_name 'Prencipe, M.' 'Pascale, F.' 'Zicovich-Wilson C M' 'Saunders, V. R.' 'Orlando, R.' 'Dovesi, R.' _publ_section_title ; The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation Note: Theoretically derived structure ; _journal_name_full 'Physics and Chemistry of Minerals' _journal_page_first 559 _journal_page_last 564 _journal_paper_doi 10.1007/s00269-004-0418-7 _journal_volume 31 _journal_year 2004 _chemical_compound_source R050127 _chemical_formula_structural Ca(CO3) _chemical_formula_sum 'C Ca O3' _chemical_name_mineral Calcite _space_group_IT_number 167 _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 5.0492 _cell_length_b 5.0492 _cell_length_c 17.3430 _cell_volume 382.913 _exptl_crystal_density_diffrn 2.604 _cod_original_sg_symbol_H-M 'R -3 c' _cod_original_formula_sum 'Ca C O3' _cod_database_code 9007286 _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 R050127.rod _rod_data_source.block 3500000 _rod_database.code 1000566 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 9007286 COD http://www.crystallography.net/cod/9007286.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 129.2944 0.0000000E+00 129.7765 3.070862 130.2586 2.178864 130.7408 1.311737 131.2229 10.64865 131.7050 25.61456 132.1871 47.09622 132.6692 73.52094 133.1513 101.2835 133.6335 130.7103 134.1156 158.7757 134.5977 183.2522 135.0798 203.8463 135.5619 221.6296 136.0440 236.6189 136.5262 248.2584 137.0083 260.8934 137.4904 275.9136 137.9725 292.0686 138.4546 308.1904 138.9367 323.7934 139.4189 340.1145 139.9010 359.5132 140.3831 382.5088 140.8652 408.0004 141.3473 436.1054 141.8294 466.1180 142.3116 497.0626 142.7937 528.5990 143.2758 560.7311 143.7579 594.3948 144.2400 629.4673 144.7221 665.9495 145.2043 702.5373 145.6864 740.5975 146.1685 782.2083 146.6506 829.1671 147.1327 881.1152 147.6148 933.5557 148.0970 982.0510 148.5791 1034.758 149.0612 1094.191 149.5433 1160.716 150.0254 1235.428 150.5075 1318.719 150.9896 1412.439 151.4718 1514.482 151.9539 1631.997 152.4360 1754.319 152.9181 1880.570 153.4002 2014.666 153.8823 2129.257 154.3645 2206.641 154.8466 2249.163 155.3287 2243.143 155.8108 2174.208 156.2929 2054.511 156.7750 1906.202 157.2572 1714.832 157.7393 1516.663 158.2214 1326.105 158.7035 1145.731 159.1856 982.2296 159.6677 840.2278 160.1499 719.6571 160.6320 614.2083 161.1141 529.5258 161.5962 457.6794 162.0783 397.7879 162.5604 347.8677 163.0426 304.9620 163.5247 266.8156 164.0068 234.1247 164.4889 205.2678 164.9710 180.3790 165.4531 158.5441 165.9353 139.9106 166.4174 124.2726 166.8995 110.8485 167.3816 98.86761 167.8637 88.74530 168.3458 79.09583 168.8280 69.46146 169.3101 60.51363 169.7922 52.89719 170.2743 46.71428 170.7564 41.48511 171.2385 36.52928 171.7207 31.91066 172.2028 27.57254 172.6849 23.58002 173.1670 19.83665 173.6491 16.10944 174.1312 12.24916 174.6133 8.709305 175.0955 6.671402 175.5776 6.412750 176.0597 5.584686 176.5418 2.778809 177.0239 1.086334 177.5060 3.896637 177.9882 4.747757 178.4703 4.688538 178.9524 5.216507 179.4345 6.372116 179.9166 7.575851 180.3987 8.490265 180.8809 9.144775 181.3630 9.701843 181.8451 9.995712 182.3272 10.40750 182.8093 11.41714 183.2914 13.09145 183.7736 14.68387 184.2557 15.39171 184.7378 15.10330 185.2199 14.82181 185.7020 14.69376 186.1841 14.69626 186.6663 14.86246 187.1484 14.73274 187.6305 14.62114 188.1126 14.34666 188.5947 13.94839 189.0768 13.23428 189.5590 11.93755 190.0411 10.53206 190.5232 9.344788 191.0053 8.480865 191.4874 7.821777 191.9695 7.156784 192.4517 6.539032 192.9338 5.824020 193.4159 5.104919 193.8980 4.259552 194.3801 3.186813 194.8622 1.849670 195.3443 0.2776790 195.8265 1.462234 196.3086 3.647079 196.7907 5.687698 197.2728 7.774368 197.7549 9.644791 198.2370 10.82684 198.7192 11.09642 199.2013 10.93108 199.6834 11.68073 200.1655 14.06093 200.6476 16.24744 201.1297 17.76904 201.6119 18.93779 202.0940 20.30006 202.5761 22.13857 203.0582 24.18256 203.5403 25.68040 204.0224 26.48300 204.5046 27.20045 204.9867 28.01151 205.4688 28.90065 205.9509 29.82089 206.4330 30.74234 206.9151 31.70819 207.3973 32.78848 207.8794 34.00290 208.3615 35.26178 208.8436 36.56737 209.3257 37.89684 209.8078 39.09818 210.2900 39.97385 210.7721 40.81645 211.2542 42.04088 211.7363 43.75749 212.2184 45.45575 212.7005 46.73718 213.1827 47.60077 213.6648 48.24098 214.1469 48.55124 214.6290 48.76021 215.1111 49.04591 215.5932 49.43288 216.0754 49.89821 216.5575 50.34315 217.0396 50.71216 217.5217 51.44093 218.0038 53.16315 218.4859 54.97739 218.9680 56.30278 219.4502 57.02579 219.9323 57.49239 220.4144 58.11581 220.8965 58.91699 221.3786 59.83376 221.8607 60.70818 222.3429 61.78468 222.8250 63.30684 223.3071 65.30737 223.7892 67.51962 224.2713 69.60107 224.7534 71.64049 225.2356 73.30759 225.7177 74.03581 226.1998 74.82610 226.6819 76.50877 227.1640 79.19704 227.6461 82.23714 228.1283 84.54219 228.6104 85.44753 229.0925 86.89638 229.5746 89.21533 230.0567 91.74629 230.5388 93.92480 231.0210 95.66830 231.5031 97.44186 231.9852 100.0158 232.4673 104.0364 232.9494 107.5344 233.4315 110.2941 233.9137 112.7563 234.3958 115.0154 234.8779 117.0487 235.3600 119.2134 235.8421 122.0970 236.3242 126.1809 236.8064 130.1034 237.2885 133.9152 237.7706 137.5014 238.2527 140.5638 238.7348 143.1130 239.2169 145.7561 239.6991 149.2629 240.1812 153.9576 240.6633 158.6268 241.1454 162.9121 241.6275 167.2905 242.1096 172.4181 242.5918 178.4153 243.0739 184.7845 243.5560 190.8698 244.0381 196.6320 244.5202 202.5247 245.0023 208.1941 245.4845 214.2695 245.9666 221.2645 246.4487 229.2418 246.9308 238.3938 247.4129 249.3718 247.8950 262.0489 248.3772 274.5492 248.8593 286.0617 249.3414 297.4983 249.8235 309.4700 250.3056 321.9066 250.7877 335.9184 251.2699 352.8093 251.7520 372.0482 252.2341 392.4969 252.7162 413.4005 253.1983 435.6585 253.6804 459.9081 254.1626 486.2169 254.6447 514.6764 255.1268 545.2813 255.6089 578.2407 256.0910 614.7330 256.5731 655.4753 257.0552 699.6454 257.5374 746.2232 258.0195 795.1245 258.5016 846.8761 258.9837 902.7938 259.4658 961.8134 259.9479 1023.489 260.4301 1088.482 260.9122 1155.036 261.3943 1221.354 261.8764 1288.146 262.3585 1352.743 262.8406 1413.140 263.3228 1470.834 263.8049 1526.524 264.2870 1580.201 264.7691 1632.604 265.2512 1684.097 265.7333 1734.698 266.2155 1785.235 266.6976 1833.445 267.1797 1883.386 267.6618 1938.748 268.1439 2000.366 268.6260 2065.630 269.1082 2131.362 269.5903 2197.478 270.0724 2265.415 270.5545 2334.087 271.0366 2405.554 271.5187 2481.919 272.0009 2563.340 272.4830 2647.213 272.9651 2730.711 273.4472 2813.123 273.9293 2898.969 274.4114 2988.168 274.8936 3081.963 275.3757 3182.947 275.8578 3290.126 276.3399 3400.719 276.8220 3513.231 277.3041 3627.822 277.7863 3739.783 278.2684 3855.094 278.7505 3962.365 279.2326 4063.973 279.7147 4154.482 280.1968 4222.026 280.6790 4258.659 281.1611 4264.866 281.6432 4230.408 282.1253 4147.679 282.6074 4024.958 283.0895 3854.137 283.5717 3644.259 284.0538 3411.833 284.5359 3164.933 285.0180 2905.363 285.5001 2653.461 285.9822 2405.073 286.4644 2172.784 286.9465 1958.625 287.4286 1762.773 287.9107 1587.039 288.3928 1432.102 288.8749 1296.271 289.3571 1172.154 289.8392 1060.586 290.3213 961.8732 290.8034 878.1252 291.2855 805.1963 291.7676 738.6365 292.2498 676.6343 292.7319 619.7853 293.2140 569.9395 293.6961 530.2219 294.1782 493.1240 294.6603 457.2775 295.1425 423.9216 295.6246 394.5137 296.1067 369.4084 296.5888 347.3933 297.0709 326.3054 297.5530 306.2065 298.0351 287.1180 298.5172 268.5038 298.9994 251.1440 299.4815 235.3858 299.9636 221.3141 300.4457 208.8051 300.9278 197.8103 301.4099 188.9836 301.8921 179.5274 302.3742 168.3763 302.8563 157.5006 303.3384 147.7357 303.8205 139.1425 304.3026 131.5758 304.7848 125.0055 305.2669 119.4837 305.7490 113.9626 306.2311 108.1057 306.7132 102.5660 307.1953 97.69147 307.6775 93.31335 308.1596 89.08977 308.6417 84.76880 309.1238 80.39343 309.6059 76.30510 310.0880 72.80453 310.5702 69.12071 311.0523 64.77104 311.5344 60.33989 312.0165 56.72591 312.4986 54.42384 312.9807 52.91515 313.4629 50.40698 313.9450 45.17041 314.4271 41.16243 314.9092 39.28059 315.3913 38.42735 315.8734 37.74675 316.3556 36.89168 316.8377 35.71071 317.3198 33.85596 317.8019 30.61034 318.2840 28.00577 318.7661 26.18042 319.2483 24.80074 319.7304 23.81119 320.2125 23.09444 320.6946 22.33575 321.1767 21.14821 321.6588 19.36089 322.1410 17.79105 322.6231 16.67406 323.1052 15.53500 323.5873 13.95581 324.0694 12.08408 324.5515 10.52769 325.0337 9.878204 325.5158 10.15875 325.9979 9.714706 326.4800 7.776352 326.9621 5.874374 327.4442 4.355240 327.9264 3.173279 328.4085 2.161545 328.8906 1.191986 329.3727 0.3292690 329.8548 3.4958001E-02 330.3369 0.8301700 330.8191 1.298141 331.3012 0.9938960 331.7833 0.3541870 332.2654 0.6343840 332.7475 1.913330 333.2296 2.548874 333.7118 0.1300350 334.1939 9.616486 334.6760 14.05418 335.1581 9.104340 335.6402 2.370911 336.1223 0.8558650 336.6045 4.1244999E-02 337.0866 2.114090 337.5687 1.923843 338.0508 1.174713 338.5329 3.528290 339.0150 5.106125 339.4972 5.975510 339.9793 5.748917 340.4614 4.808151 340.9435 4.010712 341.4256 4.055618 341.9077 4.821426 342.3898 5.027130 342.8719 4.002121 343.3541 3.186325 343.8362 3.056183 344.3183 3.247238 344.8004 3.231354 345.2825 2.746643 345.7646 2.020279 346.2468 1.617844 346.7289 1.662521 347.2110 1.739090 347.6931 1.941803 348.1752 2.096588 348.6573 1.992767 349.1395 1.598083 349.6216 1.142593 350.1037 0.9561920 350.5858 1.116760 351.0679 1.256042 351.5500 1.329483 352.0322 1.377777 352.5143 1.383286 352.9964 1.372574 353.4785 1.452667 353.9606 1.812141 354.4427 2.411133 354.9249 2.518227 355.4070 1.654900 355.8891 0.8831020 356.3712 0.5976100 356.8533 0.6364590 357.3354 0.7488170 357.8176 0.8313290 358.2997 0.8790890 358.7818 0.8707120 359.2639 0.8023070 359.7460 0.6785050 360.2281 0.5056760 360.7103 0.2913670 361.1924 9.5670000E-03 361.6745 0.4138260 362.1566 0.7629390 362.6387 0.8193050 363.1208 0.5475160 363.6030 0.3537600 364.0851 0.3963700 364.5672 0.4467930 365.0493 0.3704990 365.5314 0.1720660 366.0135 8.5297003E-02 366.4957 0.5666660 366.9778 1.121613 367.4599 0.9425350 367.9420 0.4288790 368.4241 1.714508 368.9063 2.136314 369.3884 1.989990 369.8705 1.717751 370.3526 1.324127 370.8347 1.052773 371.3168 1.418350 371.7990 2.531113 372.2811 3.376976 372.7632 3.346611 373.2453 2.914146 373.7274 2.628250 374.2095 2.549751 374.6917 2.574043 375.1738 2.691521 375.6559 2.868011 376.1380 2.897270 376.6201 2.629471 377.1022 2.373291 377.5844 2.552505 378.0665 3.109879 378.5486 3.497810 379.0307 3.447815 379.5128 3.137909 379.9949 2.756653 380.4771 2.295334 380.9592 1.989616 381.4413 2.128181 381.9234 2.568909 382.4055 2.766014 382.8876 2.404182 383.3698 2.054443 383.8519 2.224800 384.3340 2.773407 384.8161 3.086151 385.2982 2.832649 385.7803 2.302818 386.2624 2.178040 386.7445 2.576401 387.2267 2.911957 387.7088 3.047981 388.1909 3.027321 388.6730 2.784271 389.1551 2.301926 389.6372 1.981453 390.1194 2.357521 390.6015 3.598251 391.0836 4.200874 391.5657 3.740372 392.0478 3.088989 392.5299 2.773941 393.0121 2.755928 393.4942 2.754143 393.9763 2.570518 394.4584 2.275551 394.9405 2.121140 395.4226 2.252739 395.9048 2.311302 396.3869 2.047592 396.8690 1.701988 397.3511 1.634071 397.8332 1.983772 398.3153 2.506310 398.7975 2.758110 399.2796 2.523888 399.7617 2.419106 400.2438 2.614975 400.7259 2.857895 401.2080 2.913673 401.6902 2.806625 402.1723 2.778343 402.6544 3.088295 403.1365 3.694832 403.6186 3.818665 404.1007 2.780640 404.5829 2.003166 405.0650 1.840881 405.5471 2.030899 406.0292 2.267570 406.5113 2.440659 406.9934 2.635582 407.4756 3.023453 407.9577 3.706032 408.4398 4.194267 408.9219 4.094368 409.4040 4.093559 409.8861 4.568176 410.3683 5.518272 410.8504 6.754883 411.3325 8.563560 411.8146 10.67826 412.2967 10.89633 412.7788 8.083786 413.2610 5.368759 413.7431 3.995720 414.2252 3.516762 414.7073 3.413177 415.1894 3.598190 415.6715 3.855606 416.1537 3.854454 416.6358 3.581787 417.1179 3.465073 417.6000 3.754128 418.0821 4.133385 418.5642 4.256996 419.0464 4.121643 419.5285 4.023148 420.0106 4.083916 420.4927 4.291969 420.9748 4.668312 421.4569 5.254326 421.9391 5.822296 422.4212 6.219711 422.9033 6.450668 423.3854 6.541748 423.8675 6.386475 424.3496 6.181206 424.8318 6.084213 425.3139 6.097733 425.7960 6.147163 426.2781 6.146881 426.7602 6.074287 427.2423 5.916283 427.7245 5.592323 428.2066 5.449959 428.6887 5.685036 429.1708 6.076225 429.6529 6.423248 430.1350 6.673035 430.6172 6.801132 431.0992 6.741234 431.5814 6.486023 432.0635 6.439308 432.5456 6.699478 433.0277 7.016266 433.5098 7.410423 433.9919 7.788422 434.4741 8.013161 434.9562 8.021332 435.4383 7.852509 435.9204 7.534187 436.4025 6.706863 436.8846 6.417854 437.3668 7.130363 437.8489 7.908905 438.3310 8.108452 438.8131 7.791862 439.2952 7.491623 439.7773 7.701813 440.2595 8.326889 440.7416 8.411461 441.2237 7.288612 441.7058 6.625801 442.1879 7.285126 442.6700 8.399277 443.1522 8.965805 443.6343 8.640419 444.1164 7.909401 444.5985 7.354919 445.0806 6.989281 445.5627 6.674728 446.0449 6.318680 446.5270 6.088959 447.0091 6.200150 447.4912 6.548134 447.9733 6.745331 448.4554 6.440727 448.9376 5.922531 449.4197 5.843292 449.9018 6.269226 450.3839 6.448074 450.8660 5.831047 451.3481 4.841133 451.8303 4.219582 452.3124 4.041183 452.7945 4.050262 453.2766 4.140160 453.7587 4.328438 454.2408 4.768356 454.7230 5.547379 455.2051 6.136932 455.6872 5.896103 456.1693 4.753632 456.6514 3.979385 457.1335 3.816925 457.6157 3.784370 458.0978 3.544113 458.5799 3.217148 459.0620 3.231995 459.5441 3.839981 460.0262 4.662964 460.5084 4.759010 460.9905 3.241180 461.4726 2.361008 461.9547 2.545494 462.4368 2.987976 462.9189 3.222282 463.4011 3.166702 463.8832 2.837646 464.3653 2.166191 464.8474 1.204407 465.3295 0.8289870 465.8116 1.603600 466.2938 2.270264 466.7759 2.515396 467.2580 2.535858 467.7401 2.569107 468.2222 2.684288 468.7043 2.759193 469.1865 2.548584 469.6686 2.005058 470.1507 1.751060 470.6328 2.042603 471.1149 2.393898 471.5970 2.464333 472.0792 2.372261 472.5613 2.465553 473.0434 3.143166 473.5255 3.866562 474.0076 3.665428 474.4897 2.505714 474.9719 1.507431 475.4540 1.025246 475.9361 1.020958 476.4182 1.549057 476.9003 2.738770 477.3824 3.490448 477.8645 3.019585 478.3466 2.043404 478.8288 1.513130 479.3109 1.533524 479.7930 1.826485 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