#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:45:36 +0300 (Thu, 26 Apr 2018) $ #$Revision: 566 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000111.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_1000111 loop_ _publ_author_name 'Nakatsuka, A.' 'Shimokawa, M.' 'Nakayama, N.' 'Ohtaka, O.' 'Arima, H.' 'Okube, M.' 'Yoshiasa, A.' _publ_section_title ; Static disorders of atoms and experimental determination of Debye temperature in pyrope: Low- and high-temperature single-crystal X-ray diffraction study Note: T = 723.0 K ; _journal_name_full 'American Mineralogist' _journal_page_first 1593 _journal_page_last 1605 _journal_paper_doi 10.2138/am.2011.3714 _journal_volume 96 _journal_year 2011 _chemical_compound_source Synthetic _chemical_formula_sum 'Al2 Mg3 O12 Si3' _chemical_name_mineral Pyrope _space_group_IT_number 230 _symmetry_space_group_name_Hall '-I 4bd 2c 3' _symmetry_space_group_name_H-M 'I a -3 d' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 11.5023 _cell_length_b 11.5023 _cell_length_c 11.5023 _cell_volume 1521.788 _exptl_crystal_density_diffrn 3.519 _cod_original_formula_sum 'Mg3 Al2 Si3 O12' _cod_database_code 9016679 _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 R100153.rod _rod_data_source.block 3500000 _rod_database.code 1000111 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 9016679 COD http://www.crystallography.net/cod/9016679.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 131.5854 0.0000000E+00 132.0675 8.0658004E-02 132.5496 0.2029650 133.0317 8.6979996E-03 133.5138 9.8061003E-02 133.9959 0.2580340 134.4781 1.398300 134.9602 2.475754 135.4423 3.219460 135.9244 3.767166 136.4065 4.289665 136.8886 4.890427 137.3708 5.570534 137.8529 6.322861 138.3350 7.270050 138.8171 8.166695 139.2992 8.969803 139.7813 9.675484 140.2635 10.27761 140.7456 10.74469 141.2277 11.04691 141.7098 11.62049 142.1919 12.70487 142.6740 13.73215 143.1561 14.44343 143.6383 14.80492 144.1204 14.86732 144.6025 14.57664 145.0846 13.84124 145.5667 13.54810 146.0488 14.16009 146.5310 15.03812 147.0131 15.51032 147.4952 15.44157 147.9773 15.06898 148.4594 14.43816 148.9415 13.60795 149.4237 13.10094 149.9058 13.41598 150.3879 14.22552 150.8700 14.73714 151.3521 14.81451 151.8342 14.44470 152.3164 14.18163 152.7985 14.34546 153.2806 14.60047 153.7627 14.84309 154.2448 15.08317 154.7269 14.85367 155.2091 13.39717 155.6912 11.96378 156.1733 11.19366 156.6554 11.13036 157.1375 11.42762 157.6196 11.76694 158.1018 12.22404 158.5839 12.33680 159.0660 11.85969 159.5481 11.22995 160.0302 10.74693 160.5123 10.47210 160.9945 10.22446 161.4766 9.675987 161.9587 8.496391 162.4408 7.486343 162.9229 6.840866 163.4050 6.268585 163.8871 5.421524 164.3693 4.174095 164.8514 2.797508 165.3335 1.970863 165.8156 2.143791 166.2977 2.245796 166.7798 2.124321 167.2620 1.872337 167.7441 1.663910 168.2262 1.603897 168.7083 1.561218 169.1904 1.127022 169.6725 6.2508002E-02 170.1547 0.8764190 170.6368 1.554695 171.1189 1.909317 171.6010 1.630684 172.0831 0.2642290 172.5652 1.589478 173.0474 2.682671 173.5295 2.711411 174.0116 2.559341 174.4937 2.880753 174.9758 3.674850 175.4579 4.570427 175.9401 5.613953 176.4222 6.567680 176.9043 7.139038 177.3864 7.214127 177.8685 7.047256 178.3506 7.048233 178.8328 7.382576 179.3149 7.265686 179.7970 5.902534 180.2791 4.223732 180.7612 3.106094 181.2433 2.925079 181.7255 3.230743 182.2076 2.955101 182.6897 1.216408 183.1718 0.1444930 183.6539 0.5592880 184.1360 1.586403 184.6181 2.310631 185.1003 2.276520 185.5824 1.742126 186.0645 1.629311 186.5466 2.246925 187.0287 2.965561 187.5108 3.833549 187.9930 4.714493 188.4751 5.383698 188.9572 5.691765 189.4393 5.765144 189.9214 6.343811 190.4035 7.893356 190.8857 9.428108 191.3678 10.66950 191.8499 11.77945 192.3320 13.06283 192.8141 14.72025 193.2962 16.69585 193.7784 18.59801 194.2605 20.26251 194.7426 22.04107 195.2247 24.16497 195.7068 26.55026 196.1889 28.85627 196.6711 30.74357 197.1532 32.40004 197.6353 34.81006 198.1174 38.50885 198.5995 42.46902 199.0816 46.27835 199.5638 49.92430 200.0459 53.30061 200.5280 56.22505 201.0101 58.85619 201.4922 61.62747 201.9743 64.33418 202.4565 67.46767 202.9386 71.79045 203.4207 77.35835 203.9028 82.54220 204.3849 86.33474 204.8670 89.14536 205.3492 91.45564 205.8313 93.12154 206.3134 94.66438 206.7955 96.89409 207.2776 100.0634 207.7597 102.7437 208.2419 104.4123 208.7240 105.2259 209.2061 105.1235 209.6882 103.9861 210.1703 102.0733 210.6524 99.84339 211.1346 97.36874 211.6167 94.39767 212.0988 90.61903 212.5809 86.47272 213.0630 82.31982 213.5451 78.34630 214.0273 74.49485 214.5094 70.67983 214.9915 66.97285 215.4736 63.04567 215.9557 58.67615 216.4378 54.19844 216.9200 49.85195 217.4021 45.76367 217.8842 41.92038 218.3663 38.35986 218.8484 35.07119 219.3305 31.98196 219.8127 29.03775 220.2948 26.30296 220.7769 23.83358 221.2590 21.65459 221.7411 19.72863 222.2232 17.94945 222.7054 16.50646 223.1875 14.99297 223.6696 13.00906 224.1517 11.06860 224.6338 10.01421 225.1159 10.22810 225.5980 11.02971 226.0802 10.42406 226.5623 6.183548 227.0444 3.172073 227.5265 2.421875 228.0086 2.848373 228.4907 3.224998 228.9729 3.055702 229.4550 2.571579 229.9371 2.335358 230.4192 2.572777 230.9013 2.527939 231.3834 1.728813 231.8656 0.6587830 232.3477 5.0345998E-02 232.8298 0.2029270 233.3119 0.8565600 233.7940 1.541771 234.2761 2.409668 234.7583 2.964539 235.2404 2.836319 235.7225 2.349190 236.2046 2.123825 236.6867 2.433159 237.1688 2.895279 237.6510 2.732407 238.1331 1.831520 238.6152 1.145294 239.0973 1.128983 239.5794 1.543877 240.0615 1.891159 240.5437 2.040482 241.0258 2.074669 241.5079 2.140388 241.9900 2.232971 242.4721 2.269020 242.9542 2.132179 243.4364 1.911041 243.9185 1.849579 244.4006 2.043236 244.8827 2.321411 245.3648 2.570847 245.8469 2.785370 246.3290 2.846085 246.8112 2.539230 247.2933 2.019592 247.7754 1.792656 248.2575 2.069710 248.7396 2.401070 249.2217 2.517433 249.7039 2.424164 250.1860 2.101303 250.6681 1.311012 251.1502 0.2432020 251.6323 0.3616260 252.1144 0.2306590 252.5966 1.1482000E-02 253.0787 0.1768800 253.5608 0.5612640 254.0429 0.7821880 254.5250 0.4691470 255.0071 0.1852490 255.4893 0.3970030 255.9714 8.2686998E-02 256.4535 0.6288220 256.9356 1.038460 257.4177 1.305267 257.8998 1.399712 258.3820 1.239128 258.8641 0.9234310 259.3462 0.8187640 259.8283 1.049500 260.3104 1.298286 260.7925 1.588516 261.2747 1.800491 261.7568 1.745895 262.2389 1.291176 262.7210 0.5875170 263.2031 5.1651001E-02 263.6852 0.3434370 264.1674 0.4901350 264.6495 0.2872240 265.1316 9.7838998E-02 265.6137 0.5389020 266.0958 0.9930730 266.5779 1.372780 267.0601 1.462715 267.5422 1.188538 268.0243 0.7183690 268.5064 0.3393400 268.9885 1.334885 269.4706 1.590759 269.9528 0.8859860 270.4349 0.3212970 270.9170 1.204964 271.3991 1.789085 271.8812 1.934593 272.3633 1.484070 272.8455 0.7748640 273.3276 0.1469960 273.8097 1.187172 274.2918 1.963257 274.7739 1.751732 275.2560 0.3467330 275.7382 1.494835 276.2202 1.359955 276.7024 0.7454450 277.1845 7.2499999E-04 277.6666 0.7442780 278.1487 1.393105 278.6308 1.825264 279.1129 1.997971 279.5951 2.082878 280.0772 1.972900 280.5593 1.882111 281.0414 2.009918 281.5235 2.298637 282.0056 2.462906 282.4878 2.162750 282.9699 1.245728 283.4520 0.9963840 283.9341 1.972099 284.4162 2.970108 284.8983 3.562706 285.3805 3.767929 285.8626 3.728149 286.3447 3.496399 286.8268 3.085098 287.3089 3.225822 287.7910 4.838333 288.2732 5.976913 288.7553 5.625557 289.2374 4.412773 289.7195 3.570854 290.2016 3.880432 290.6837 5.132538 291.1659 5.988243 291.6480 5.869156 292.1301 5.979538 292.6122 6.737099 293.0943 7.787117 293.5764 8.592278 294.0586 8.902199 294.5407 8.922478 295.0228 9.212425 295.5049 10.11643 295.9870 10.88022 296.4691 11.36999 296.9513 11.75299 297.4334 12.22010 297.9155 12.82681 298.3976 13.47244 298.8797 13.96124 299.3618 13.94492 299.8440 14.48678 300.3261 16.27336 300.8082 18.17380 301.2903 19.07076 301.7724 18.84121 302.2545 18.48786 302.7367 19.27860 303.2188 21.73711 303.7009 23.25729 304.1830 22.67787 304.6651 22.19299 305.1472 23.32509 305.6294 25.99260 306.1115 29.05908 306.5936 31.56208 307.0757 33.46809 307.5578 35.58694 308.0399 37.46108 308.5221 39.94136 309.0042 43.82100 309.4863 48.62949 309.9684 53.14191 310.4505 56.47214 310.9326 58.85410 311.4148 61.96888 311.8969 66.59488 312.3790 70.99962 312.8611 74.86504 313.3432 78.20473 313.8253 81.09358 314.3075 83.54915 314.7896 85.62563 315.2717 87.47874 315.7538 90.21629 316.2359 91.14122 316.7180 88.75747 317.2001 85.01462 317.6823 82.05547 318.1644 80.48830 318.6465 79.45710 319.1286 77.65707 319.6107 74.58018 320.0928 72.03711 320.5750 69.99958 321.0571 68.49158 321.5392 67.62798 322.0213 67.36232 322.5034 67.39310 322.9855 67.41949 323.4677 67.40510 323.9498 67.58358 324.4319 67.61179 324.9140 68.12434 325.3961 69.54234 325.8782 71.76064 326.3604 74.41917 326.8425 77.25784 327.3246 80.27126 327.8067 83.47153 328.2888 86.63563 328.7709 90.15498 329.2531 94.24637 329.7352 98.77599 330.2173 103.5670 330.6994 108.5426 331.1815 113.6240 331.6636 118.6458 332.1458 122.7611 332.6279 127.9155 333.1100 134.9914 333.5921 142.6446 334.0742 149.6063 334.5563 155.5035 335.0385 161.0492 335.5206 167.1722 336.0027 173.8996 336.4848 181.3347 336.9669 190.3573 337.4490 199.3856 337.9312 207.1943 338.4133 213.9008 338.8954 220.4880 339.3775 227.8043 339.8596 235.8598 340.3417 244.7680 340.8239 254.5444 341.3060 264.9863 341.7881 275.8806 342.2702 287.4152 342.7523 299.8326 343.2344 313.2067 343.7166 327.6131 344.1987 343.3159 344.6808 360.1935 345.1629 378.7827 345.6450 399.6646 346.1271 421.9653 346.6093 444.6352 347.0914 467.1613 347.5735 490.3010 348.0556 515.1462 348.5377 543.1761 349.0198 570.5159 349.5020 597.3716 349.9841 623.5199 350.4662 649.4126 350.9483 674.5543 351.4304 697.2892 351.9125 715.9042 352.3947 730.5129 352.8768 739.9380 353.3589 744.5888 353.8410 743.7469 354.3231 736.1989 354.8052 722.8756 355.2874 705.4783 355.7695 685.1127 356.2516 661.7527 356.7337 634.5389 357.2158 600.3074 357.6979 566.2687 358.1800 532.8538 358.6621 500.6296 359.1443 470.3575 359.6264 442.1678 360.1085 415.8689 360.5906 390.7789 361.0727 366.5342 361.5548 344.5134 362.0370 325.3948 362.5191 307.9451 363.0012 291.5577 363.4833 276.0737 363.9654 261.9579 364.4475 249.5977 364.9297 238.9965 365.4118 229.8970 365.8939 223.2564 366.3760 217.1432 366.8581 210.7119 367.3402 204.2532 367.8224 198.4247 368.3045 193.7052 368.7866 189.8799 369.2687 186.4358 369.7508 183.6901 370.2329 180.5214 370.7151 176.0488 371.1972 171.2727 371.6793 167.2989 372.1614 164.5956 372.6435 161.9853 373.1256 157.9164 373.6078 152.3208 374.0899 146.6332 374.5720 141.0168 375.0541 135.5351 375.5362 130.3867 376.0183 125.4679 376.5005 120.2394 376.9826 113.8849 377.4647 106.8592 377.9468 100.8704 378.4289 96.34083 378.9110 92.14658 379.3932 87.53803 379.8753 82.67978 380.3574 77.87719 380.8395 73.09772 381.3216 68.54745 381.8037 64.56651 382.2859 61.16695 382.7680 57.84275 383.2501 54.30702 383.7322 50.76968 384.2143 47.48050 384.6964 44.44360 385.1786 41.67211 385.6607 39.30225 386.1428 37.25925 386.6249 35.14315 387.1070 32.80241 387.5891 30.67624 388.0713 29.54779 388.5534 29.30307 389.0355 28.60733 389.5176 26.83526 389.9997 24.70441 390.4818 22.90084 390.9640 21.44559 391.4461 20.06646 391.9282 18.55051 392.4103 17.01350 392.8924 15.88158 393.3745 15.46373 393.8567 15.07872 394.3388 14.54521 394.8209 13.86996 395.3030 13.08485 395.7851 12.21480 396.2672 11.27727 396.7494 10.16753 397.2315 8.604485 397.7136 7.599060 398.1957 7.708920 398.6778 8.038361 399.1599 7.768456 399.6420 6.876389 400.1241 5.948109 400.6063 5.526428 401.0884 5.630970 401.5705 5.501644 402.0526 5.084419 402.5347 4.532890 403.0168 3.654625 403.4990 2.720566 403.9811 2.198162 404.4632 2.318462 404.9453 2.834209 405.4274 3.156883 405.9095 3.224834 406.3917 3.182404 406.8738 2.935131 407.3559 2.665291 407.8380 2.515926 408.3201 2.492870 408.8022 2.487530 409.2844 2.374271 409.7665 2.140888 410.2486 2.011047 410.7307 2.148472 411.2128 2.211334 411.6949 2.092861 412.1771 1.834854 412.6592 1.490734 413.1413 1.069336 413.6234 0.6352080 414.1055 0.3427620 414.5876 0.2405200 415.0698 0.1266860 415.5519 2.1075999E-02 416.0340 0.2132070 416.5161 0.5017620 416.9982 0.8817440 417.4803 1.208309 417.9625 1.400787 418.4446 1.449909 418.9267 1.232250 419.4088 0.5104870 419.8909 5.8651000E-02 420.3730 5.2150998E-02 420.8552 0.6025960 421.3373 1.141716 421.8194 1.621487 422.3015 1.920086 422.7836 1.788471 423.2657 1.232769 423.7479 0.7171940 424.2300 0.3132630 424.7121 0.1645430 425.1942 0.5788150 425.6763 1.727829 426.1584 2.549866 426.6406 2.353306 427.1227 1.602020 427.6048 1.013466 428.0869 0.6944430 428.5690 0.6712000 429.0511 1.161934 429.5333 2.128418 430.0154 2.321507 430.4975 0.8838120 430.9796 0.5257340 431.4617 0.8796650 431.9438 0.4527470 432.4260 5.2680001E-03 432.9081 0.1529390 433.3902 8.0840997E-02 433.8723 1.4194000E-02 434.3544 0.3015250 434.8365 0.3143270 435.3187 0.2649460 435.8008 0.9246560 436.2829 1.277699 436.7650 1.265053 437.2471 0.9737010 437.7292 0.4268530 438.2114 0.3942450 438.6935 0.8030550 439.1756 0.4532510 439.6577 6.9297999E-02 440.1398 0.2375720 440.6219 0.4659460 441.1040 0.6573330 441.5862 0.8278620 442.0683 0.8893780 442.5504 0.5760120 443.0325 0.4046550 443.5146 0.8610730 443.9967 0.1939700 444.4789 0.6068460 444.9610 1.082024 445.4431 1.228081 445.9252 1.243248 446.4073 1.255733 446.8894 1.248550 447.3716 1.161446 447.8537 1.003002 448.3358 0.7419890 448.8179 0.2032510 449.3000 0.3770370 449.7821 0.7674030 450.2643 0.9337040 450.7464 0.8433230 451.2285 0.1874730 451.7106 0.8458330 452.1927 1.220387 452.6748 0.5562630 453.1570 0.4487110 453.6391 1.192196 454.1212 1.706974 454.6033 2.045376 455.0854 2.100540 455.5675 2.069466 456.0497 2.076252 456.5318 2.139359 457.0139 2.328243 457.4960 2.679485 457.9781 3.180511 458.4602 3.869965 458.9424 5.114872 459.4245 5.778336 459.9066 5.131622 460.3887 4.102165 460.8708 3.596504 461.3529 3.759682 461.8351 4.295544 462.3172 4.973545 462.7993 5.798401 463.2814 6.481541 463.7635 6.926949 464.2456 7.351318 464.7278 7.821819 465.2099 8.303673 465.6920 8.738354 466.1741 9.106270 466.6562 9.438286 467.1383 9.753654 467.6205 9.978851 468.1026 10.42914 468.5847 11.01139 469.0668 11.92514 469.5489 13.64618 470.0310 15.81322 470.5132 17.47692 470.9953 17.94349 471.4774 17.62614 471.9595 17.41706 472.4416 17.13950 472.9237 17.64348 473.4059 19.88076 473.8880 22.65790 474.3701 24.88746 474.8522 26.41872 475.3343 27.89732 475.8164 29.74929 476.2986 31.85956 476.7807 33.86572 477.2628 35.66302 477.7449 37.84317 478.2270 40.93526 478.7091 44.75895 479.1913 48.51642 479.6734 52.23969 480.1555 55.82187 480.6376 59.21753 481.1197 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