#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:54:54 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1014 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000470.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_1000470 loop_ _publ_author_name 'Bertolo, S.' 'Nimis, P.' 'Dal Negro, A.' _publ_section_title ; Low-Ca augite from experimental alkali basalt at 18 kbar: Structural variation near the miscibility gap Atomic parameters from ICSD ; _journal_name_full 'American Mineralogist' _journal_page_first 668 _journal_page_last 674 _journal_volume 79 _journal_year 1994 _chemical_compound_source R110063 _chemical_formula_sum 'Ca0.774 Fe0.11 Mg0.901 Na0.226 O6 Si2' _chemical_name_mineral Aegirine-augite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 107.60 _cell_angle_gamma 90 _cell_length_a 9.689 _cell_length_b 8.824 _cell_length_c 5.280 _cell_volume 430.287 _exptl_crystal_density_diffrn 3.341 _cod_original_formula_sum '(Ca.774 Na.226) Mg.901 Fe.11 Si2 O6' _cod_database_code 9001615 _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 R110063.rod _rod_data_source.block 3500000 _rod_database.code 1000470 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 9001615 COD http://www.crystallography.net/cod/9001615.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 161.3633 0.0000000E+00 161.8455 1.8198000E-02 162.3276 0.1494790 162.8097 0.3758970 163.2918 0.3117740 163.7739 1.9687001E-02 164.2560 0.1424220 164.7382 0.1075180 165.2203 0.6546220 165.7024 1.068674 166.1845 1.017768 166.6666 0.7960810 167.1487 0.6678280 167.6309 0.8050260 168.1130 0.9499650 168.5951 0.8210530 169.0772 0.4883980 169.5593 0.3822440 170.0414 0.9879110 170.5236 1.899303 171.0057 2.620462 171.4878 2.924784 171.9699 3.035093 172.4520 3.020845 172.9341 2.901632 173.4163 2.932684 173.8984 3.427750 174.3805 4.187578 174.8626 4.861914 175.3447 5.341488 175.8268 5.676039 176.3090 5.867985 176.7911 5.913342 177.2732 5.969734 177.7553 6.063110 178.2374 6.160002 178.7195 6.295034 179.2017 6.448122 179.6838 6.662518 180.1659 7.097790 180.6480 7.783684 181.1301 8.347075 181.6122 8.329639 182.0944 7.872013 182.5765 7.432444 183.0586 7.293676 183.5407 7.298412 184.0228 7.041401 184.5049 6.473719 184.9871 5.904327 185.4692 5.808977 185.9513 6.094299 186.4334 6.263180 186.9155 5.940384 187.3976 5.302511 187.8798 4.967426 188.3619 4.993708 188.8440 5.170378 189.3261 5.236212 189.8082 5.197687 190.2903 5.125256 190.7725 5.051352 191.2546 4.971409 191.7367 4.842094 192.2188 4.634415 192.7009 4.442001 193.1830 4.424212 193.6652 4.580492 194.1473 4.830191 194.6294 5.265966 195.1115 5.848106 195.5936 5.995047 196.0757 5.586983 196.5579 4.888329 197.0400 4.348251 197.5221 3.964020 198.0042 3.746550 198.4863 3.747292 198.9684 3.968542 199.4506 4.194292 199.9327 4.436399 200.4148 4.640753 200.8969 4.650656 201.3790 4.432936 201.8611 4.204556 202.3433 4.113119 202.8254 4.175922 203.3075 4.161669 203.7896 4.034191 204.2717 3.837343 204.7538 3.679056 205.2360 3.562704 205.7181 3.469917 206.2002 3.399054 206.6823 3.356831 207.1644 3.285278 207.6465 3.163698 208.1287 3.018234 208.6108 2.910202 209.0929 2.820223 209.5750 2.819057 210.0571 2.991749 210.5392 3.401358 211.0214 3.678900 211.5035 3.739298 211.9856 3.663860 212.4677 3.759996 212.9498 4.100079 213.4319 4.451727 213.9140 4.794041 214.3962 5.120024 214.8783 5.209213 215.3604 4.962452 215.8425 4.574331 216.3246 4.439554 216.8067 4.638466 217.2889 5.007282 217.7710 5.374943 218.2531 5.889481 218.7352 6.363203 219.2173 6.724720 219.6994 7.069628 220.1816 7.337498 220.6637 7.550188 221.1458 7.623556 221.6279 7.455347 222.1100 6.857992 222.5921 6.538918 223.0743 6.620050 223.5564 7.017452 224.0385 7.356159 224.5206 7.598694 225.0027 7.863020 225.4848 8.226112 225.9670 8.778795 226.4491 9.134844 226.9312 9.168379 227.4133 8.956375 227.8954 8.961971 228.3775 9.332235 228.8597 9.707020 229.3418 9.858326 229.8239 9.701851 230.3060 9.521175 230.7881 9.360954 231.2702 9.194256 231.7524 8.868622 232.2345 8.231340 232.7166 7.654152 233.1987 7.400560 233.6808 7.718941 234.1629 7.806629 234.6451 7.564899 235.1272 7.051212 235.6093 6.505079 236.0914 5.894341 236.5735 5.295572 237.0556 4.709681 237.5378 3.952797 238.0199 3.640882 238.5020 4.035378 238.9841 4.906393 239.4662 5.286184 239.9483 4.939507 240.4305 4.426872 240.9126 4.001995 241.3947 3.562761 241.8768 3.462624 242.3589 3.911819 242.8410 4.698599 243.3232 5.047598 243.8053 4.689810 244.2874 4.260128 244.7695 4.100550 245.2516 4.403589 245.7337 4.533752 246.2159 4.395094 246.6980 4.079775 247.1801 3.871450 247.6622 3.737803 248.1443 3.755663 248.6264 3.991436 249.1086 4.589323 249.5907 5.067083 250.0728 5.425941 250.5549 5.658525 251.0370 5.718622 251.5191 5.483637 252.0013 5.271845 252.4834 5.238344 252.9655 5.478855 253.4476 5.647518 253.9297 5.729931 254.4118 5.747259 254.8940 5.772354 255.3761 5.902475 255.8582 5.866920 256.3403 5.502113 256.8224 4.654243 257.3046 3.989138 257.7867 3.542217 258.2688 3.259224 258.7509 3.069506 259.2330 3.056940 259.7151 2.967516 260.1973 2.670952 260.6794 2.101416 261.1615 1.636337 261.6436 1.287172 262.1257 1.036589 262.6078 0.8591000 263.0900 0.7546730 263.5721 0.7326580 264.0542 0.8670730 264.5363 1.235155 265.0184 1.215872 265.5005 0.6607210 265.9827 0.1032410 266.4648 0.6426090 266.9469 0.9512560 267.4290 1.034225 267.9111 0.8085520 268.3932 0.2425750 268.8754 7.8029998E-02 269.3575 0.1121580 269.8396 3.5682999E-02 270.3217 0.2474310 270.8038 0.5252490 271.2859 0.8701400 271.7681 1.359938 272.2502 1.979158 272.7323 2.203100 273.2144 1.904650 273.6965 1.462582 274.1786 1.314760 274.6608 1.529007 275.1429 1.656694 275.6250 1.555138 276.1071 1.264288 276.5892 1.096718 277.0714 1.093122 277.5535 1.105246 278.0356 0.9745520 278.5177 0.6834110 278.9998 0.4336530 279.4819 0.2714650 279.9641 0.1799320 280.4462 7.1005002E-02 280.9283 8.0831997E-02 281.4104 0.1418610 281.8925 7.5319000E-02 282.3746 0.5768660 282.8568 0.9167440 283.3389 1.023733 283.8210 0.9224210 284.3031 0.5986790 284.7852 1.6132001E-02 285.2673 0.5001540 285.7495 0.6568320 286.2316 0.4876500 286.7137 0.4460300 287.1958 0.6284900 287.6779 0.9080490 288.1600 1.013477 288.6422 0.9424740 289.1243 0.8441770 289.6064 0.7850860 290.0885 0.7690660 290.5706 0.8012790 291.0527 0.8578170 291.5349 1.020983 292.0170 1.483610 292.4991 2.218092 292.9812 2.976395 293.4633 3.602385 293.9454 4.138868 294.4276 4.742542 294.9097 5.439234 295.3918 6.096022 295.8739 6.491106 296.3560 6.670834 296.8381 6.876493 297.3203 7.093769 297.8024 7.433084 298.2845 8.246849 298.7666 9.590282 299.2487 10.95127 299.7308 11.71447 300.2130 12.07684 300.6951 12.59047 301.1772 13.52913 301.6593 14.71548 302.1414 15.95557 302.6235 17.23682 303.1057 18.51350 303.5878 19.60605 304.0699 20.67154 304.5520 21.97899 305.0341 23.66192 305.5162 25.57554 305.9984 27.62579 306.4805 29.79080 306.9626 32.06191 307.4447 34.46051 307.9268 36.93630 308.4089 39.37000 308.8911 41.65197 309.3732 44.01134 309.8553 46.80548 310.3374 49.86686 310.8195 52.69021 311.3016 54.77857 311.7838 56.56659 312.2659 58.50542 312.7480 60.80295 313.2301 62.93606 313.7122 64.59290 314.1943 65.88413 314.6765 67.00304 315.1586 67.54436 315.6407 68.28295 316.1228 69.70217 316.6049 71.88754 317.0870 74.63892 317.5692 78.16718 318.0513 82.12060 318.5334 85.98822 319.0155 89.28761 319.4976 92.74139 319.9797 96.67435 320.4619 101.1386 320.9440 105.7247 321.4261 110.7343 321.9082 115.5858 322.3903 119.7058 322.8724 123.4495 323.3546 125.9669 323.8367 127.0639 324.3188 126.7324 324.8009 124.9668 325.2830 121.1453 325.7651 116.3308 326.2473 111.2259 326.7294 106.3617 327.2115 100.6316 327.6936 93.23858 328.1757 84.67416 328.6578 77.06719 329.1400 70.78811 329.6221 65.15510 330.1042 59.83553 330.5863 54.84377 331.0684 50.21146 331.5505 45.88519 332.0327 41.93938 332.5148 38.64013 332.9969 36.34105 333.4790 34.22601 333.9611 31.90950 334.4432 29.15446 334.9254 27.12729 335.4075 26.11099 335.8896 25.60779 336.3717 24.88575 336.8538 23.69207 337.3359 22.89727 337.8180 22.81767 338.3001 23.44081 338.7823 24.06350 339.2644 24.71978 339.7465 25.27399 340.2286 25.52028 340.7107 25.40101 341.1928 25.35262 341.6750 25.39556 342.1571 25.61405 342.6392 26.36448 343.1213 27.69661 343.6034 29.16840 344.0855 30.45507 344.5677 31.55875 345.0498 32.80212 345.5319 34.19822 346.0140 35.77694 346.4961 37.66477 346.9782 39.84267 347.4604 42.05970 347.9425 44.07269 348.4246 45.99053 348.9067 48.15308 349.3888 50.59751 349.8709 53.19430 350.3531 55.64815 350.8352 58.08057 351.3173 60.92942 351.7994 64.59885 352.2815 68.75658 352.7636 72.84880 353.2458 76.87423 353.7279 81.08060 354.2100 85.93385 354.6921 91.07138 355.1742 95.85190 355.6563 100.1152 356.1385 103.9680 356.6206 107.5648 357.1027 110.8861 357.5848 113.7479 358.0669 116.2709 358.5490 118.2072 359.0312 119.3630 359.5133 119.8102 359.9954 119.2555 360.4775 117.2695 360.9596 114.1541 361.4417 110.5933 361.9239 106.8257 362.4060 102.6942 362.8881 97.95025 363.3702 92.40833 363.8523 87.13367 364.3344 82.53360 364.8166 78.36065 365.2987 74.29889 365.7808 69.96027 366.2629 66.15044 366.7450 63.18824 367.2271 61.07418 367.7093 59.20353 368.1914 57.16706 368.6735 55.55008 369.1556 54.74676 369.6377 55.61293 370.1198 56.29543 370.6020 56.34873 371.0841 56.04957 371.5662 56.61494 372.0483 58.45367 372.5304 60.68295 373.0125 62.95665 373.4947 65.20248 373.9768 67.54994 374.4589 69.80820 374.9410 72.33361 375.4231 75.83659 375.9052 80.80910 376.3874 85.50029 376.8695 89.13560 377.3516 91.78589 377.8337 95.17839 378.3158 99.45759 378.7979 104.2780 379.2801 109.1579 379.7622 114.0994 380.2443 119.6213 380.7264 126.0199 381.2085 132.9566 381.6906 139.4181 382.1728 145.3878 382.6549 151.9608 383.1370 159.6838 383.6191 168.5484 384.1012 178.3006 384.5833 189.0459 385.0655 200.6160 385.5476 212.9940 386.0297 226.0735 386.5118 238.8948 386.9939 251.4901 387.4760 263.5360 387.9582 275.0058 388.4403 286.0102 388.9224 295.1193 389.4045 301.9163 389.8866 305.8367 390.3687 306.0974 390.8509 302.5045 391.3330 295.1306 391.8151 283.1898 392.2972 267.2038 392.7793 249.1814 393.2614 228.4115 393.7436 207.1811 394.2257 186.4339 394.7078 166.0014 395.1899 147.2611 395.6720 130.8520 396.1541 116.4192 396.6363 103.3937 397.1184 91.73054 397.6005 81.36333 398.0826 72.36372 398.5647 64.78633 399.0468 58.10966 399.5290 52.69042 400.0111 47.93594 400.4932 43.35145 400.9753 38.61375 401.4574 34.47405 401.9395 31.19751 402.4217 28.62170 402.9038 26.03659 403.3859 23.26709 403.8680 20.74516 404.3501 18.70091 404.8322 17.26554 405.3144 15.91325 405.7965 14.65163 406.2786 13.48268 406.7607 12.44378 407.2428 11.55894 407.7249 10.65823 408.2071 9.623077 408.6892 8.512959 409.1713 7.826160 409.6534 7.626492 410.1355 7.462200 410.6176 6.828960 411.0998 5.821125 411.5819 5.009827 412.0640 4.522480 412.5461 4.250446 413.0282 4.032070 413.5103 3.870209 413.9925 3.774147 414.4746 3.899399 414.9567 4.043022 415.4388 3.816269 415.9209 3.149231 416.4030 2.481304 416.8852 2.117500 417.3673 1.997509 417.8494 2.021118 418.3315 2.380798 418.8136 2.684807 419.2957 2.678951 419.7779 2.383533 420.2600 1.948639 420.7421 1.220947 421.2242 0.5171660 421.7063 0.1005360 422.1884 0.1320000 422.6706 0.2079810 423.1527 0.2995430 423.6348 0.3660600 424.1169 0.3247070 424.5990 1.1020000E-03 425.0811 0.2762240 425.5633 0.3513700 426.0454 0.1761170 426.5275 0.1885640 427.0096 0.6431430 427.4917 1.084339 427.9738 1.090834 428.4560 0.3142570 428.9381 0.1507610 429.4202 6.7887999E-02 429.9023 0.3892560 430.3844 0.6371420 430.8665 0.6374740 431.3487 0.5344910 431.8308 0.3287110 432.3129 2.3230000E-03 432.7950 3.6951002E-02 433.2771 0.2872940 433.7592 0.7052290 434.2414 0.8220560 434.7235 0.6686690 435.2056 0.6346780 435.6877 0.9322870 436.1698 1.363684 436.6519 1.509878 437.1341 1.377508 437.6162 1.118376 438.0983 0.6589030 438.5804 0.1895220 439.0625 9.8581001E-02 439.5446 0.5407560 440.0268 1.056740 440.5089 1.259796 440.9910 1.234715 441.4731 1.152603 441.9552 1.143942 442.4373 1.062422 442.9195 0.7071440 443.4016 8.8303000E-02 443.8837 0.3228300 444.3658 0.2092400 444.8479 0.1232070 445.3300 0.4411130 445.8122 0.8505480 446.2943 1.048277 446.7764 0.8451180 447.2585 0.3905200 447.7406 6.7025997E-02 448.2227 4.8737999E-02 448.7049 1.4713000E-02 449.1870 0.1710340 449.6691 0.5705530 450.1512 0.7203880 450.6333 0.4500050 451.1154 0.1149160 451.5976 6.4044997E-02 452.0797 0.3738560 452.5618 0.7242580 453.0439 1.100002 453.5260 1.467262 454.0081 1.754280 454.4903 1.966660 454.9724 2.066219 455.4545 1.941706 455.9366 1.646278 456.4187 1.570272 456.9008 1.744160 457.3830 2.038427 457.8651 2.331749 458.3472 2.624180 458.8293 2.910471 459.3114 3.241108 459.7935 3.513348 460.2757 3.516403 460.7578 3.309618 461.2399 3.194794 461.7220 3.516697 462.2041 3.932102 462.6862 4.081781 463.1684 3.858425 463.6505 3.625027 464.1326 3.663219 464.6147 3.774569 465.0968 3.700932 465.5789 3.049559 466.0611 2.527431 466.5432 2.436281 467.0253 2.734543 467.5074 2.895430 467.9895 2.795057 468.4716 2.594805 468.9538 2.350090 469.4359 1.961063 469.9180 1.760300 470.4001 1.833555 470.8822 2.033522 471.3643 2.160103 471.8465 2.235231 472.3286 2.157114 472.8107 1.821310 473.2928 1.305399 473.7749 1.082954 474.2570 1.205288 474.7392 1.358042 475.2213 1.259535 475.7034 0.9589810 476.1855 0.8061240 476.6676 0.8562740 477.1497 0.9954740 477.6319 1.104950 478.1140 1.182158 478.5961 1.214766 479.0782 1.094164 479.5603 0.9899200 480.0424 1.194450 480.5246 1.660568 481.0067 1.998018 481.4888 1.860506 481.9709 1.542334 482.4530 1.286551 482.9352 1.117897 483.4173 1.054960 483.8994 1.218769 484.3815 1.471130 484.8636 1.589911 485.3457 1.395817 485.8279 1.210026 486.3100 1.163296 486.7921 1.226660 487.2742 1.262632 487.7563 1.191286 488.2384 1.145210 488.7206 1.211184 489.2027 1.411783 489.6848 1.722034 490.1669 2.257374 490.6490 2.771061 491.1311 2.816328 491.6133 2.309822 492.0954 1.829388 492.5775 1.526331 493.0596 1.400545 493.5417 1.516724 494.0238 1.868904 494.5060 2.224092 494.9881 2.411911 495.4702 2.482788 495.9523 2.575150 496.4344 2.716801 496.9165 2.796848 497.3987 2.579718 497.8808 2.211090 498.3629 1.998129 498.8450 2.263964 499.3271 2.582087 499.8092 2.615944 500.2914 2.429693 500.7735 2.362663 501.2556 2.560400 501.7377 2.912903 502.2198 3.366810 502.7019 3.982716 503.1841 4.486454 503.6662 4.771675 504.1483 4.964561 504.6304 5.217073 505.1125 5.578997 505.5946 5.950745 506.0768 6.335838 506.5589 6.706455 507.0410 6.922771 507.5231 6.950691 508.0052 6.919601 508.4873 6.930080 508.9695 6.972950 509.4516 6.800064 509.9337 6.403683 510.4158 5.904602 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