#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:15:35 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1036 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000490.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_1000490 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 R050307 _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 other _raman_measurement_device.excitation_laser_wavelength 532 _raman_measurement_device.configuration simple _raman_measurement_device.resolution 4 _raman_measurement_device.power_on_sample 15 _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 R050307.rod _rod_data_source.block 3500000 _rod_database.code 1000490 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 93.79987 0.0000000E+00 94.28198 2.126201 94.76410 3.656737 95.24622 3.939579 95.72833 3.885355 96.21045 3.126719 96.69257 2.225840 97.17468 1.803297 97.65680 1.379528 98.13892 1.178843 98.62103 1.083191 99.10315 1.291254 99.58527 0.6008300 100.0674 0.1306740 100.5495 0.1033850 101.0316 0.1248720 101.5137 0.1328680 101.9958 0.8401370 102.4780 1.243814 102.9601 0.9393120 103.4422 0.2710550 103.9243 0.8802930 104.4064 0.7513730 104.8885 0.1104410 105.3707 0.7417770 105.8528 2.157238 106.3349 3.261461 106.8170 3.612831 107.2991 2.399494 107.7813 1.990507 108.2634 2.926138 108.7455 4.750393 109.2276 5.866600 109.7097 5.564293 110.1918 5.082043 110.6740 4.933517 111.1561 4.960987 111.6382 5.512341 112.1203 6.701416 112.6024 8.490921 113.0845 10.54784 113.5667 13.28992 114.0488 16.01033 114.5309 18.27191 115.0130 19.11018 115.4951 20.26498 115.9772 22.44024 116.4594 25.64082 116.9415 28.75122 117.4236 31.36320 117.9057 33.67428 118.3878 35.88306 118.8699 38.11898 119.3521 40.26180 119.8342 42.14285 120.3163 43.70285 120.7984 45.54782 121.2805 48.14965 121.7626 51.28894 122.2448 54.57608 122.7269 58.55287 123.2090 62.24033 123.6911 64.45461 124.1732 64.81786 124.6553 64.77240 125.1375 65.60546 125.6196 67.12498 126.1017 68.72282 126.5838 69.71484 127.0659 70.59906 127.5480 72.22295 128.0302 74.68283 128.5123 77.99524 128.9944 82.27480 129.4765 87.49302 129.9586 93.37678 130.4407 99.85382 130.9229 106.8687 131.4050 114.1951 131.8871 121.4414 132.3692 129.0737 132.8513 137.9329 133.3334 147.6701 133.8156 157.5527 134.2977 167.4921 134.7798 178.2749 135.2619 190.4774 135.7440 205.0327 136.2261 220.9524 136.7083 234.7430 137.1904 246.2272 137.6725 256.4914 138.1546 266.4516 138.6367 275.9547 139.1188 286.3217 139.6010 298.4597 140.0831 312.3325 140.5652 324.4196 141.0473 334.0650 141.5294 343.0764 142.0115 353.5439 142.4937 365.6582 142.9758 378.9246 143.4579 393.4328 143.9400 409.2270 144.4221 425.4944 144.9042 441.6009 145.3864 458.5243 145.8685 477.4946 146.3506 498.3023 146.8327 521.4112 147.3148 547.2474 147.7969 575.8687 148.2791 606.6791 148.7612 637.9227 149.2433 671.2228 149.7254 711.2517 150.2075 759.6256 150.6896 813.2271 151.1718 870.6024 151.6539 933.7083 152.1360 997.7142 152.6181 1067.991 153.1002 1140.051 153.5823 1200.074 154.0645 1257.804 154.5466 1296.491 155.0287 1308.480 155.5108 1287.840 155.9929 1247.544 156.4750 1185.032 156.9572 1103.147 157.4393 1014.351 157.9214 910.0715 158.4035 805.6226 158.8856 710.2603 159.3677 625.9185 159.8499 550.4193 160.3320 484.8655 160.8141 428.6843 161.2962 378.5935 161.7783 334.1648 162.2604 295.4575 162.7426 262.4996 163.2247 237.7268 163.7068 216.4479 164.1889 196.6553 164.6710 178.5574 165.1531 162.7990 165.6353 150.7308 166.1174 140.8438 166.5995 131.4935 167.0816 121.5090 167.5637 112.2887 168.0458 105.0322 168.5280 99.79813 169.0101 94.86433 169.4922 88.94093 169.9743 82.72239 170.4564 77.21420 170.9385 73.41193 171.4207 70.14359 171.9028 66.26622 172.3849 61.72166 172.8670 57.33085 173.3491 53.71402 173.8312 50.67468 174.3134 47.82835 174.7955 44.63677 175.2776 41.72219 175.7597 40.15427 176.2418 40.13606 176.7239 40.15494 177.2061 38.52351 177.6882 35.75284 178.1703 33.25478 178.6524 32.13333 179.1345 31.59746 179.6166 30.09160 180.0988 27.32504 180.5809 24.62422 181.0630 23.83949 181.5451 24.54195 182.0272 25.02528 182.5093 24.12109 182.9915 22.36467 183.4736 21.14465 183.9557 20.65904 184.4378 20.30592 184.9199 19.24112 185.4020 17.54503 185.8842 15.70935 186.3663 13.70840 186.8484 11.73129 187.3305 10.76392 187.8126 11.17065 188.2947 11.82388 188.7769 10.53583 189.2590 7.413528 189.7411 4.681610 190.2232 3.908142 190.7053 4.780945 191.1874 5.265610 191.6696 5.165680 192.1517 4.703796 192.6338 4.268814 193.1159 3.863800 193.5980 3.411484 194.0801 2.708237 194.5623 1.799469 195.0444 1.472992 195.5265 2.014221 196.0086 2.863037 196.4907 2.658829 196.9728 1.268234 197.4550 6.2164001E-02 197.9371 0.4844670 198.4192 1.6602000E-02 198.9013 0.4216000 199.3834 0.6586760 199.8655 0.7330470 200.3477 0.6519010 200.8298 0.4025420 201.3119 4.7759999E-02 201.7940 0.3614960 202.2761 0.8168640 202.7582 1.485245 203.2404 2.571350 203.7225 3.738998 204.2046 3.951126 204.6867 3.007935 205.1688 1.788132 205.6509 0.7676700 206.1331 7.7271000E-02 206.6152 0.6188960 207.0973 0.8143620 207.5794 0.7182770 208.0615 0.5009310 208.5436 0.1846770 209.0258 0.3121340 209.5079 1.118774 209.9900 2.345123 210.4721 3.446732 210.9542 4.649536 211.4363 5.611160 211.9185 4.842850 212.4006 1.493195 212.8827 1.760590 213.3648 3.092621 213.8469 1.995941 214.3290 0.9205930 214.8112 1.1750000E-03 215.2933 0.7607420 215.7754 1.380463 216.2575 1.964874 216.7396 2.214035 217.2217 1.841782 217.7038 0.5478670 218.1860 0.4186400 218.6681 0.8485870 219.1502 0.9053960 219.6323 1.262192 220.1144 2.270935 220.5965 2.970215 221.0787 2.612350 221.5608 0.4840390 222.0429 0.7274930 222.5250 0.6467900 223.0071 0.4443050 223.4892 1.591324 223.9714 3.112930 224.4535 4.216782 224.9356 4.300537 225.4177 2.534302 225.8998 1.787170 226.3819 2.463791 226.8641 4.222824 227.3462 5.846512 227.8283 7.156982 228.3104 8.596924 228.7925 10.51823 229.2746 13.67572 229.7568 15.58064 230.2389 15.63835 230.7210 14.48476 231.2031 14.14517 231.6852 14.95232 232.1673 16.07506 232.6495 17.02715 233.1316 17.32698 233.6137 18.55920 234.0958 20.97588 234.5779 24.28510 235.0600 27.73415 235.5422 31.81706 236.0243 35.38440 236.5064 37.76707 236.9885 37.97014 237.4706 39.25061 237.9527 42.11723 238.4349 45.90945 238.9170 48.89398 239.3991 50.49603 239.8812 52.14969 240.3633 54.53525 240.8454 58.15222 241.3276 61.19958 241.8097 63.18918 242.2918 64.74780 242.7739 67.23610 243.2560 70.92755 243.7381 75.12704 244.2203 79.59064 244.7024 84.30569 245.1845 89.35141 245.6666 94.93137 246.1487 100.7345 246.6308 106.1475 247.1130 110.4219 247.5951 115.5675 248.0772 122.4048 248.5593 131.5171 249.0414 140.3091 249.5235 148.6823 250.0057 156.7801 250.4878 164.8801 250.9699 172.5251 251.4520 181.0146 251.9341 190.6352 252.4162 201.4422 252.8984 213.3835 253.3805 226.8347 253.8626 241.2466 254.3447 255.3483 254.8268 268.9036 255.3089 283.0065 255.7911 297.5517 256.2732 312.4371 256.7553 329.4660 257.2374 348.9575 257.7195 370.3579 258.2017 392.8622 258.6838 416.1934 259.1659 441.6801 259.6480 469.9471 260.1301 500.7630 260.6122 533.6247 261.0944 568.5706 261.5765 605.6752 262.0586 645.4487 262.5407 688.3912 263.0228 732.5120 263.5049 776.9286 263.9871 822.0385 264.4692 867.8973 264.9513 914.7667 265.4334 962.5998 265.9155 1012.586 266.3976 1064.381 266.8798 1116.304 267.3619 1166.890 267.8440 1217.021 268.3261 1270.325 268.8082 1326.884 269.2903 1386.151 269.7725 1447.513 270.2546 1510.328 270.7367 1574.784 271.2188 1639.550 271.7009 1705.425 272.1830 1777.655 272.6652 1856.180 273.1473 1939.742 273.6294 2028.384 274.1115 2122.024 274.5936 2220.974 275.0757 2325.598 275.5579 2436.245 276.0400 2551.772 276.5221 2673.077 277.0042 2795.398 277.4863 2917.729 277.9684 3040.585 278.4506 3157.588 278.9327 3271.383 279.4148 3375.210 279.8969 3457.658 280.3790 3519.775 280.8611 3553.766 281.3433 3557.111 281.8254 3529.631 282.3075 3466.556 282.7896 3366.105 283.2717 3233.670 283.7538 3070.844 284.2360 2876.741 284.7181 2675.887 285.2002 2475.482 285.6823 2276.208 286.1644 2081.585 286.6465 1891.891 287.1287 1712.290 287.6108 1550.782 288.0929 1407.052 288.5750 1275.774 289.0571 1155.138 289.5392 1044.924 290.0214 947.3004 290.5035 862.9205 290.9856 788.4527 291.4677 721.9185 291.9498 662.8139 292.4319 610.2431 292.9141 564.5591 293.3962 524.2253 293.8783 485.5698 294.3604 448.8145 294.8425 415.1890 295.3246 386.0403 295.8068 360.6036 296.2889 336.8916 296.7710 314.1772 297.2531 292.8312 297.7352 273.8002 298.2173 257.0833 298.6995 241.9444 299.1816 228.4069 299.6637 216.1086 300.1458 204.7817 300.6279 194.5560 301.1100 184.6831 301.5922 173.6682 302.0743 162.0462 302.5564 151.9745 303.0385 145.9059 303.5206 141.7602 304.0027 136.3857 304.4849 129.1999 304.9670 121.4805 305.4491 114.1004 305.9312 107.1850 306.4133 101.0520 306.8954 96.25659 307.3776 92.10054 307.8597 87.93114 308.3418 83.65024 308.8239 79.73277 309.3060 77.02432 309.7881 74.77530 310.2703 71.82550 310.7524 66.81151 311.2345 61.87485 311.7166 58.99197 312.1987 58.10710 312.6808 56.93079 313.1630 53.71281 313.6451 49.66887 314.1272 46.06831 314.6093 43.23643 315.0914 41.06117 315.5735 40.01466 316.0557 39.84010 316.5378 39.15080 317.0199 37.04103 317.5020 34.37596 317.9841 31.67680 318.4662 28.72093 318.9484 26.39604 319.4305 25.48354 319.9126 25.47366 320.3947 25.04292 320.8768 23.28960 321.3589 21.41786 321.8411 20.12167 322.3232 19.93970 322.8053 19.25751 323.2874 17.05217 323.7695 14.28960 324.2516 12.49966 324.7338 13.07751 325.2159 13.59134 325.6980 13.27582 326.1801 11.93834 326.6622 10.44983 327.1443 8.161682 327.6265 6.042114 328.1086 5.080536 328.5907 7.170929 329.0728 8.313843 329.5549 7.356659 330.0370 4.262283 330.5192 2.516983 331.0013 3.035797 331.4834 4.150162 331.9655 4.725403 332.4476 4.269897 332.9297 3.897324 333.4119 3.930893 333.8940 4.185852 334.3761 3.707108 334.8582 2.004990 335.3403 0.4344330 335.8224 0.2583310 336.3046 0.1961060 336.7867 0.4340820 337.2688 0.4035340 337.7509 0.2500310 338.2330 0.1778410 338.7151 0.1540680 339.1973 0.1548770 339.6794 0.2242430 340.1615 0.3898160 340.6436 0.6600950 341.1257 1.135605 341.6078 1.485809 342.0899 1.143723 342.5721 5.3955000E-02 343.0542 0.8486480 343.5363 1.226242 344.0184 1.185837 344.5005 1.187195 344.9826 1.223923 345.4648 1.291321 345.9469 1.437408 346.4290 1.650406 346.9111 1.715729 347.3932 1.497742 347.8753 1.252640 348.3575 1.632797 348.8396 2.576828 349.3217 3.372543 349.8038 3.664612 350.2859 3.441742 350.7680 2.453323 351.2502 0.4532780 351.7323 1.517105 352.2144 2.139008 352.6965 1.698257 353.1786 1.077026 353.6607 0.5679320 354.1429 0.2075040 354.6250 0.1183780 355.1071 0.3179170 355.5892 0.5227510 356.0713 0.3797760 356.5534 0.1297300 357.0356 0.1338200 357.5177 0.9409180 357.9998 1.691055 358.4819 1.615433 358.9640 0.8552250 359.4461 0.1944270 359.9283 0.3185730 360.4104 0.5485380 360.8925 0.2322390 361.3746 1.362900 361.8567 2.501038 362.3388 2.153427 362.8210 0.8234410 363.3031 0.3491520 363.7852 1.034744 364.2673 1.459274 364.7494 1.791794 365.2315 2.165222 365.7137 2.007202 366.1958 0.1837460 366.6779 1.862091 367.1600 2.460953 367.6421 0.3983150 368.1242 2.816635 368.6064 3.900345 369.0885 3.575241 369.5706 3.170853 370.0527 2.444916 370.5348 1.829788 371.0169 1.600677 371.4991 1.889465 371.9812 2.377426 372.4633 3.308075 372.9454 4.415405 373.4275 4.643845 373.9096 3.381699 374.3918 2.322342 374.8739 2.409424 375.3560 4.042328 375.8381 4.896683 376.3202 4.651611 376.8023 4.044052 377.2845 4.350006 377.7666 5.794632 378.2487 6.881393 378.7308 6.952942 379.2129 6.197021 379.6950 5.940155 380.1772 6.254013 380.6593 6.660431 381.1414 6.733658 381.6235 6.505447 382.1056 6.170227 382.5877 5.680313 383.0699 5.181427 383.5520 4.942764 384.0341 4.958221 384.5162 5.148285 384.9983 5.737091 385.4804 6.424927 385.9626 6.477173 386.4447 5.746384 386.9268 4.798050 387.4089 4.272079 387.8910 3.943344 388.3731 3.342270 388.8553 1.552048 389.3374 0.1611940 389.8195 0.3769840 390.3016 0.8360440 390.7837 2.247009 391.2658 3.625549 391.7480 4.577103 392.2301 4.582550 392.7122 2.481674 393.1943 0.8114930 393.6764 1.459351 394.1585 3.610535 394.6407 4.843384 395.1228 3.095413 395.6049 1.195282 396.0870 0.7098080 396.5691 2.390991 397.0512 3.654434 397.5334 3.672272 398.0155 3.107056 398.4976 2.791748 398.9797 2.909470 399.4618 3.179779 399.9439 3.635315 400.4261 4.263412 400.9082 4.656448 401.3903 4.862579 401.8724 4.854340 402.3545 4.550522 402.8366 3.705704 403.3188 3.099747 403.8009 2.815201 404.2830 2.769714 404.7651 2.773651 405.2472 2.829163 405.7293 2.992706 406.2115 3.275162 406.6936 3.645874 407.1757 4.073639 407.6578 4.703476 408.1399 5.119247 408.6220 4.575150 409.1042 3.163773 409.5863 2.352631 410.0684 2.610748 410.5505 3.566772 411.0326 4.528564 411.5147 5.486633 411.9969 6.102417 412.4790 5.937088 412.9611 5.287384 413.4432 4.791962 413.9253 4.494797 414.4074 4.458160 414.8896 5.112885 415.3717 6.144684 415.8538 6.714676 416.3359 5.801895 416.8180 4.624771 417.3001 4.390656 417.7823 5.126892 418.2644 5.932266 418.7465 6.272552 419.2286 6.328583 419.7107 6.394791 420.1928 6.927597 420.6750 7.231583 421.1571 6.794357 421.6392 5.839813 422.1213 5.049927 422.6034 4.825653 423.0855 4.614700 423.5677 4.091675 424.0498 2.984558 424.5319 2.199753 425.0140 2.154373 425.4961 2.626617 425.9782 3.077133 426.4604 3.520142 426.9425 3.818497 427.4246 3.891861 427.9067 3.779572 428.3888 3.772644 428.8709 3.907135 429.3531 4.176254 429.8352 4.614563 430.3173 5.422379 430.7994 5.569321 431.2815 4.761627 431.7636 3.684586 432.2458 3.639648 432.7279 4.716751 433.2100 5.553345 433.6921 5.537827 434.1742 4.903198 434.6563 4.502380 435.1385 4.341217 435.6206 4.272842 436.1027 4.098053 436.5848 3.913681 437.0669 4.097443 437.5490 4.935410 438.0312 5.622772 438.5133 4.728928 438.9954 2.869644 439.4775 1.755264 439.9596 3.123627 440.4417 5.091965 440.9239 5.768646 441.4060 5.046738 441.8881 4.554398 442.3702 6.017014 442.8523 7.800262 443.3344 8.302094 443.8166 5.409958 444.2987 3.149948 444.7808 3.401230 445.2629 5.307251 445.7450 6.365829 446.2271 4.853195 446.7093 3.398346 447.1914 3.166061 447.6735 4.909790 448.1556 5.782104 448.6377 5.139435 449.1198 4.011429 449.6020 3.562302 450.0841 4.168106 450.5662 4.191437 451.0483 3.194870 451.5304 1.616486 452.0125 1.322189 452.4947 2.727158 452.9768 3.993423 453.4589 3.800079 453.9410 2.118378 454.4231 1.705688 454.9052 2.861359 455.3874 4.363770 455.8695 4.613052 456.3516 3.757858 456.8337 2.849274 457.3158 2.108719 457.7979 1.608688 458.2801 1.515182 458.7622 1.802048 459.2443 2.314713 459.7264 3.095551 460.2085 3.976410 460.6906 4.790787 461.1728 5.579315 461.6549 6.037903 462.1370 5.921066 462.6191 5.346069 463.1012 4.475876 463.5833 2.819855 464.0655 1.399551 464.5476 0.7871250 465.0297 0.9089200 465.5118 1.064560 465.9939 1.082397 466.4760 1.056747 466.9582 1.041748 467.4403 1.151337 467.9224 1.089584 468.4045 0.7299800 468.8866 0.2588650 469.3687 7.1152002E-02 469.8509 0.3160250 470.3330 0.2988590 470.8151 0.1654210 471.2972 0.9906010 471.7793 1.171906 472.2614 0.4075160 472.7436 0.1457210 473.2257 0.6646420 473.7078 2.867691 474.1899 3.885498 474.6720 3.309967 475.1541 2.133621 475.6363 1.712189 476.1184 1.977448 476.6005 2.540253 477.0826 3.621567 477.5647 4.675369 478.0468 4.553391 478.5290 3.385605 479.0111 2.352020 479.4932 2.611938 479.9753 3.311508 480.4574 3.378464 480.9395 2.430756 481.4217 1.486298 481.9038 1.041458 482.3859 1.031570 482.8680 1.377411 483.3501 2.681717 483.8322 3.717026 484.3144 4.066544 484.7965 3.727814 485.2786 2.960114 485.7607 0.7892910 486.2428 0.9982150 486.7249 1.442688 487.2071 0.2827610 487.6892 1.562820 488.1713 2.110046 488.6534 2.412842 489.1355 3.376663 489.6176 5.547104 490.0998 6.718719 490.5819 6.031372 491.0640 3.974564 491.5461 3.209320 492.0282 3.931412 492.5103 4.692032 492.9925 4.223679 493.4746 2.770020 493.9567 2.032852 494.4388 2.202408 494.9209 2.689621 495.4030 2.781540 495.8852 2.655701 496.3673 2.787201 496.8494 3.682419 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