#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:33:47 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1147 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000567.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_1000567 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 R050130 _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 R050130.rod _rod_data_source.block 3500000 _rod_database.code 1000567 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 133.5831 0.0000000E+00 134.0652 0.7890630 134.5473 2.418488 135.0294 8.806305 135.5115 15.78839 135.9937 21.76355 136.4758 26.38446 136.9579 31.25821 137.4400 36.15692 137.9221 40.99564 138.4042 44.80508 138.8864 48.20715 139.3685 52.66138 139.8506 59.46997 140.3327 68.84882 140.8148 79.35458 141.2969 91.05914 141.7791 103.5004 142.2612 116.3670 142.7433 129.6144 143.2254 143.2450 143.7075 157.0481 144.1896 170.8547 144.6718 186.7183 145.1539 205.4692 145.6360 226.1789 146.1181 247.2433 146.6002 267.9367 147.0823 290.3527 147.5645 317.3602 148.0466 348.1965 148.5287 381.5559 149.0108 415.8623 149.4929 451.9709 149.9750 492.7390 150.4572 537.6968 150.9393 589.4078 151.4214 649.5421 151.9035 717.9045 152.3856 789.7698 152.8677 868.0840 153.3499 954.0151 153.8320 1020.599 154.3141 1066.122 154.7962 1086.907 155.2783 1076.031 155.7604 1033.908 156.2425 969.5787 156.7247 889.8196 157.2068 785.6176 157.6889 687.2852 158.1710 592.3450 158.6531 504.8451 159.1352 427.1152 159.6174 361.0341 160.0995 306.2370 160.5816 258.6596 161.0637 218.8830 161.5458 185.9166 162.0279 161.8076 162.5101 143.1193 162.9922 126.5892 163.4743 111.6024 163.9564 99.17648 164.4385 88.61147 164.9206 79.15567 165.4028 69.96890 165.8849 61.73161 166.3670 54.31104 166.8491 47.83713 167.3312 42.52493 167.8133 38.21541 168.2955 34.37387 168.7776 31.45323 169.2597 28.61308 169.7418 25.30937 170.2239 21.61682 170.7060 18.11226 171.1882 14.81514 171.6703 12.15697 172.1524 10.65079 172.6345 10.84142 173.1166 11.47903 173.5987 11.43466 174.0809 10.69142 174.5630 9.769196 175.0451 8.710846 175.5272 7.631210 176.0093 6.776672 176.4914 6.382706 176.9736 5.980728 177.4557 4.555145 177.9378 1.404037 178.4199 1.002762 178.9020 1.443909 179.3841 0.9964600 179.8663 0.6865080 180.3484 0.9449460 180.8305 1.694504 181.3126 2.747711 181.7947 4.592560 182.2768 6.026566 182.7590 7.074020 183.2411 7.555939 183.7232 7.009781 184.2053 5.039429 184.6874 2.087463 185.1695 0.9378360 185.6517 3.743866 186.1338 6.261520 186.6159 7.910538 187.0980 8.825150 187.5801 9.264481 188.0622 9.365631 188.5444 9.150040 189.0265 8.974396 189.5086 8.914917 189.9907 8.820068 190.4728 8.673859 190.9549 8.456451 191.4371 7.505188 191.9192 6.012527 192.4013 4.114075 192.8834 3.494171 193.3655 5.399933 193.8476 7.273499 194.3298 8.105637 194.8119 7.840271 195.2940 6.310181 195.7761 2.749512 196.2582 2.277435 196.7403 5.273499 197.2225 4.708771 197.7046 3.201660 198.1867 2.715134 198.6688 3.286713 199.1509 4.126999 199.6330 4.746292 200.1152 5.255539 200.5973 5.888702 201.0794 6.443893 201.5615 7.294434 202.0436 9.225128 202.5257 12.56883 203.0079 15.47520 203.4900 16.56151 203.9721 16.60039 204.4542 16.38379 204.9363 15.95872 205.4184 15.60538 205.9006 15.89906 206.3827 17.02530 206.8648 18.41025 207.3469 20.22488 207.8290 22.01859 208.3111 23.11032 208.7933 22.96138 209.2754 22.12680 209.7575 22.33174 210.2396 24.43312 210.7217 26.24112 211.2038 26.86546 211.6860 26.94379 212.1681 27.33769 212.6502 28.58797 213.1323 30.40704 213.6144 31.46652 214.0965 31.05208 214.5787 30.70207 215.0608 30.48170 215.5429 30.54344 216.0250 31.14931 216.5071 32.49640 216.9892 34.41060 217.4714 35.87740 217.9535 36.27805 218.4356 36.84914 218.9177 38.00150 219.3998 39.40305 219.8819 40.49156 220.3641 40.91551 220.8462 40.82266 221.3283 41.17288 221.8104 42.43166 222.2925 43.57886 222.7746 44.48904 223.2568 45.14835 223.7389 45.39999 224.2210 45.05502 224.7031 44.37790 225.1852 44.93753 225.6673 47.79124 226.1495 50.43172 226.6316 52.25945 227.1137 53.33975 227.5958 53.69955 228.0779 53.13164 228.5600 52.10605 229.0422 52.47754 229.5243 54.95903 230.0064 57.62337 230.4885 59.63802 230.9706 61.24992 231.4527 63.24977 231.9349 66.17784 232.4170 69.56386 232.8991 72.27037 233.3812 74.30943 233.8633 75.76665 234.3454 76.02789 234.8276 75.51454 235.3097 76.08394 235.7918 78.81456 236.2739 82.59924 236.7560 85.56989 237.2381 87.60968 237.7203 89.41306 238.2024 91.13467 238.6845 92.81963 239.1666 95.04550 239.6487 98.50867 240.1308 102.0811 240.6130 104.0154 241.0951 103.9966 241.5772 104.6690 242.0593 108.6679 242.5414 115.8094 243.0235 122.2491 243.5057 126.4600 243.9878 129.6412 244.4699 132.6382 244.9520 135.5829 245.4341 138.8597 245.9162 142.7704 246.3984 147.3343 246.8805 152.4018 247.3626 157.5723 247.8447 163.6947 248.3268 171.7377 248.8089 181.4948 249.2911 191.3583 249.7732 199.4045 250.2553 205.5313 250.7374 213.1617 251.2195 223.1626 251.7016 233.9971 252.1838 244.7124 252.6659 255.5729 253.1480 267.9078 253.6301 283.0347 254.1122 301.2190 254.5943 319.8013 255.0765 337.4203 255.5586 356.7256 256.0407 378.6870 256.5228 403.3330 257.0049 430.2138 257.4870 459.0861 257.9691 489.9550 258.4513 522.2279 258.9334 554.7527 259.4155 590.2767 259.8976 631.0120 260.3797 675.4814 260.8618 720.6084 261.3440 763.9240 261.8261 805.7098 262.3082 849.2264 262.7903 899.1996 263.2724 945.9119 263.7545 986.5048 264.2367 1022.333 264.7188 1055.781 265.2009 1088.059 265.6830 1119.440 266.1651 1151.005 266.6472 1182.818 267.1294 1214.933 267.6115 1247.007 268.0936 1279.492 268.5757 1312.936 269.0578 1347.527 269.5399 1383.494 270.0221 1421.660 270.5042 1461.833 270.9863 1504.648 271.4684 1550.982 271.9505 1599.782 272.4326 1649.260 272.9148 1698.817 273.3969 1749.634 273.8790 1804.736 274.3611 1865.479 274.8432 1929.717 275.3253 1996.849 275.8075 2067.841 276.2896 2145.367 276.7717 2230.413 277.2538 2319.531 277.7359 2407.239 278.2180 2498.711 278.7002 2579.709 279.1823 2654.245 279.6644 2715.786 280.1465 2762.054 280.6286 2791.428 281.1107 2797.116 281.5929 2769.323 282.0750 2699.911 282.5571 2606.311 283.0392 2480.453 283.5213 2335.653 284.0034 2177.469 284.4856 2008.527 284.9677 1837.124 285.4498 1670.770 285.9319 1509.214 286.4140 1360.614 286.8961 1224.440 287.3783 1100.580 287.8604 990.7346 288.3425 894.4020 288.8246 808.3034 289.3067 731.0653 289.7888 663.2034 290.2710 603.0622 290.7531 551.5585 291.2352 505.8689 291.7173 465.4044 292.1994 429.6985 292.6815 397.0541 293.1637 366.4846 293.6458 338.2426 294.1279 313.2506 294.6100 292.4547 295.0921 273.5203 295.5742 255.5123 296.0564 238.5984 296.5385 223.4410 297.0206 210.4849 297.5027 199.2301 297.9848 188.0312 298.4669 176.3955 298.9491 165.5969 299.4312 156.1579 299.9133 147.7379 300.3954 139.7218 300.8775 131.8672 301.3596 124.2778 301.8418 117.1998 302.3239 110.3791 302.8060 104.4203 303.2881 99.77682 303.7702 95.99391 304.2523 92.72321 304.7345 89.97264 305.2166 87.00932 305.6987 82.57082 306.1808 76.45064 306.6629 71.55104 307.1451 69.20587 307.6272 67.75484 308.1093 65.56755 308.5914 62.43277 309.0735 58.82704 309.5556 54.92258 310.0378 50.80275 310.5199 47.45441 311.0020 45.38609 311.4841 43.77539 311.9662 42.01846 312.4483 40.10750 312.9305 38.30853 313.4126 36.82817 313.8947 35.58452 314.3768 34.11935 314.8589 32.48097 315.3410 30.59764 315.8232 28.09531 316.3053 25.22601 316.7874 22.92859 317.2695 21.70369 317.7516 21.23769 318.2337 20.74921 318.7159 20.18745 319.1980 19.70863 319.6801 19.56073 320.1622 19.51421 320.6443 19.09305 321.1264 18.12602 321.6086 16.82130 322.0907 15.39755 322.5728 13.77844 323.0549 12.50052 323.5370 11.97290 324.0191 11.72722 324.5013 11.18285 324.9834 10.23157 325.4655 9.092712 325.9476 7.885483 326.4297 6.621109 326.9118 5.595306 327.3940 5.253784 327.8761 4.879333 328.3582 3.477203 328.8403 1.161942 329.3224 0.4465480 329.8045 0.1401060 330.2867 2.549896 330.7688 3.724091 331.2509 2.684052 331.7330 1.119034 332.2151 0.3391420 332.6972 1.541588 333.1794 2.066452 333.6615 1.530525 334.1436 0.4342350 334.6257 0.1748350 335.1078 0.9848630 335.5899 1.934601 336.0721 3.044403 336.5542 4.085457 337.0363 4.654327 337.5184 4.632584 338.0005 4.117287 338.4826 3.026360 338.9648 1.008263 339.4469 4.8492000E-02 339.9290 0.9826660 340.4111 2.584053 340.8932 3.083984 341.3753 2.314461 341.8575 1.562126 342.3396 2.115768 342.8217 4.069443 343.3038 5.093719 343.7859 5.060997 344.2680 4.379845 344.7502 2.791481 345.2323 0.6209260 345.7144 1.028603 346.1965 1.405167 346.6786 0.7034000 347.1607 7.0039998E-03 347.6429 1.022263 348.1250 1.679756 348.6071 1.670776 349.0892 1.206779 349.5713 0.5157700 350.0534 0.3660580 350.5356 1.172615 351.0177 1.254311 351.4998 0.1386720 351.9819 0.9730380 352.4640 0.8364410 352.9461 0.2449190 353.4283 0.4195860 353.9104 1.052261 354.3925 1.606064 354.8746 2.050529 355.3567 2.418785 355.8388 2.447983 356.3210 1.664070 356.8031 0.9757460 357.2852 1.064087 357.7673 1.722809 358.2494 2.140739 358.7315 1.664124 359.2137 0.4523620 359.6958 0.1863100 360.1779 2.015678 360.6600 3.405907 361.1421 3.443680 361.6242 2.853043 362.1064 2.732559 362.5885 3.547478 363.0706 4.775749 363.5527 5.265755 364.0348 4.354042 364.5169 3.699509 364.9991 3.185425 365.4812 2.998314 365.9633 3.428764 366.4454 4.435059 366.9275 5.573936 367.4096 6.342911 367.8918 6.658348 368.3739 7.046394 368.8560 8.191620 369.3381 8.740196 369.8202 7.589104 370.3023 5.402542 370.7845 3.680252 371.2666 3.442528 371.7487 4.451141 372.2308 5.366570 372.7129 6.239258 373.1950 6.920090 373.6772 7.286888 374.1593 7.500793 374.6414 7.772156 375.1235 8.169090 375.6056 8.497513 376.0877 8.278069 376.5699 7.059929 377.0520 6.592400 377.5341 8.047287 378.0162 9.425461 378.4983 9.439354 378.9804 8.163963 379.4626 6.680908 379.9447 6.023239 380.4268 6.168350 380.9089 5.885483 381.3910 4.754234 381.8731 3.721428 382.3553 2.963005 382.8374 2.572304 383.3195 2.766220 383.8016 3.811600 384.2837 5.243004 384.7658 6.099503 385.2480 6.326866 385.7301 6.167297 386.2122 5.645538 386.6943 4.797882 387.1764 3.303429 387.6585 1.097588 388.1407 0.6173860 388.6228 0.3444140 389.1049 1.750580 389.5870 3.335243 390.0691 3.954002 390.5512 4.098328 391.0334 4.160332 391.5155 4.161552 391.9976 4.061234 392.4797 3.554581 392.9618 2.968132 393.4439 3.049561 393.9261 3.917023 394.4082 4.704712 394.8903 5.132645 395.3724 5.148338 395.8545 4.563278 396.3366 3.044876 396.8188 1.575287 397.3009 0.7786330 397.7830 0.5421370 398.2651 0.5866620 398.7472 1.063309 399.2293 1.546265 399.7115 1.161964 400.1936 0.1749340 400.6757 1.275620 401.1578 1.619026 401.6399 1.503372 402.1220 1.327034 402.6042 1.098289 403.0863 0.5977480 403.5684 0.4235080 404.0505 1.838219 404.5326 2.620514 405.0147 2.405388 405.4969 1.915840 405.9790 1.455856 406.4611 1.036865 406.9432 0.5250170 407.4253 0.2073210 407.9074 0.8280260 408.3896 0.5431900 408.8717 1.355339 409.3538 2.811081 409.8359 3.522041 410.3180 3.842262 410.8001 4.076096 411.2823 4.258270 411.7644 4.173332 412.2465 3.524536 412.7286 2.177063 413.2107 1.773720 413.6928 3.233833 414.1750 4.511795 414.6571 4.840454 415.1392 4.511490 415.6213 4.101578 416.1034 3.908882 416.5855 3.430946 417.0677 2.889549 417.5498 2.478508 418.0319 1.744316 418.5140 1.125000 418.9961 0.7603680 419.4782 0.7980580 419.9604 1.227600 420.4425 1.891777 420.9246 2.750221 421.4067 3.828629 421.8888 4.388428 422.3709 3.945465 422.8531 3.543068 423.3352 3.596596 423.8173 3.908195 424.2994 4.156334 424.7815 4.201431 425.2636 4.105064 425.7458 3.832199 426.2279 3.197395 426.7100 3.184654 427.1921 4.986420 427.6742 6.872276 428.1563 7.515556 428.6385 6.837280 429.1206 5.733902 429.6027 4.355003 430.0848 3.004440 430.5669 3.075951 431.0490 5.291161 431.5312 7.357971 432.0133 7.207397 432.4954 5.738937 432.9775 4.588509 433.4596 4.244972 433.9417 4.195030 434.4239 3.975609 434.9060 3.628761 435.3881 3.405533 435.8702 3.342354 436.3523 3.542236 436.8344 4.391823 437.3166 6.072937 437.7987 7.164993 438.2808 6.822578 438.7629 5.959793 439.2450 5.779976 439.7271 6.373016 440.2093 6.679520 440.6914 5.642128 441.1735 3.387016 441.6556 2.350494 442.1377 3.028221 442.6198 4.162712 443.1020 5.960373 443.5841 7.787102 444.0662 8.478142 444.5483 7.599365 445.0304 6.039192 445.5125 5.260361 445.9947 5.490486 446.4768 6.051872 446.9589 7.996498 447.4410 9.447281 447.9231 8.951256 448.4052 6.904274 448.8874 4.751976 449.3695 3.537003 449.8516 3.115837 450.3337 2.652206 450.8158 1.811592 451.2979 1.478310 451.7801 2.270836 452.2622 3.343132 452.7443 3.841293 453.2264 3.561996 453.7085 3.057465 454.1906 3.006500 454.6728 3.401787 455.1549 3.498390 455.6370 2.987602 456.1191 2.620796 456.6012 2.848206 457.0833 3.451569 457.5655 3.945168 458.0476 4.107391 458.5297 3.990479 459.0118 3.673714 459.4939 3.183723 459.9760 2.607620 460.4582 1.761787 460.9403 1.056030 461.4224 1.174652 461.9045 2.242844 462.3866 3.098267 462.8687 2.866112 463.3508 2.129364 463.8329 1.666550 464.3151 1.576752 464.7972 1.801567 465.2793 2.416046 465.7614 3.304245 466.2435 3.596321 466.7256 2.784103 467.2078 2.090538 467.6899 2.011238 468.1720 2.319893 468.6541 2.690170 469.1362 3.011353 469.6183 3.273277 470.1005 3.472404 470.5826 3.639084 471.0647 3.668304 471.5468 3.153168 472.0289 2.806068 472.5110 3.180855 472.9932 4.041039 473.4753 4.658340 473.9574 4.586006 474.4395 4.101440 474.9216 3.952339 475.4037 4.304428 475.8859 4.660904 476.3680 5.313675 476.8501 5.689796 477.3322 5.072144 477.8143 3.606216 478.2964 2.405792 478.7786 2.764275 479.2607 4.328865 479.7428 4.706779 480.2249 3.257683 480.7070 1.997375 481.1891 2.279259 481.6713 3.182083 482.1534 3.493881 482.6355 2.785469 483.1176 2.045830 483.5997 2.198357 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