#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:34:30 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1157 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000576.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_1000576 loop_ _publ_author_name 'Colville, A. A.' 'Staudhammer, K.' _publ_section_title ; A refinement of the structure of barite from Cow Green mine ; _journal_name_full 'American Mineralogist' _journal_page_first 1877 _journal_page_last 1880 _journal_volume 52 _journal_year 1967 _chemical_compound_source R050375 _chemical_formula_structural Ba(SO4) _chemical_formula_sum 'Ba O4 S' _chemical_name_mineral Baryte _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.884 _cell_length_b 5.458 _cell_length_c 7.153 _cell_volume 346.841 _exptl_crystal_density_diffrn 4.470 _cod_original_formula_sum 'Ba S O4' _cod_related_entry 9000159 _cod_database_code 9014007 _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 R050375.rod _rod_data_source.block 3500000 _rod_database.code 1000576 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 9014007 COD http://www.crystallography.net/cod/9014007.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 137.3603 0.0000000E+00 137.8424 9.3383998E-02 138.3245 7.1250997E-02 138.8066 0.1228790 139.2887 0.7644880 139.7709 1.860794 140.2530 3.280060 140.7351 4.774986 141.2172 6.326698 141.6993 8.472771 142.1814 11.57362 142.6636 15.44645 143.1457 19.51469 143.6278 23.72065 144.1099 28.07858 144.5920 32.61186 145.0741 37.23129 145.5563 41.83006 146.0384 46.76245 146.5205 52.25751 147.0026 56.13893 147.4847 57.51811 147.9668 57.42812 148.4490 56.09850 148.9311 53.64054 149.4132 50.33813 149.8953 46.60470 150.3774 42.09779 150.8595 38.41417 151.3417 36.22703 151.8238 34.02762 152.3059 31.67174 152.7880 29.13021 153.2701 26.20493 153.7522 23.81705 154.2344 22.22794 154.7165 21.05522 155.1986 20.54021 155.6807 20.35719 156.1628 20.17012 156.6449 19.83046 157.1271 19.30557 157.6092 18.42424 158.0913 17.18137 158.5734 15.66319 159.0555 13.69413 159.5376 11.43432 160.0198 9.320915 160.5019 7.631935 160.9840 6.251053 161.4661 4.701508 161.9482 2.584450 162.4303 0.7098160 162.9125 0.2559890 163.3946 0.3460460 163.8767 0.3085100 164.3588 0.6624450 164.8409 1.128937 165.3230 1.211197 165.8052 0.5915300 166.2873 0.2328870 166.7694 0.4439850 167.2515 0.2568280 167.7336 0.5266270 168.2157 0.7283550 168.6979 2.649063 169.1800 4.271645 169.6621 5.181168 170.1442 5.548058 170.6263 6.079826 171.1084 6.821693 171.5906 7.476059 172.0727 8.245995 172.5548 8.694138 173.0369 9.116188 173.5190 9.768936 174.0011 10.57967 174.4833 11.25794 174.9654 11.60922 175.4475 11.94791 175.9296 12.33298 176.4117 12.65562 176.8938 13.34650 177.3760 14.85259 177.8581 16.62500 178.3402 18.07272 178.8223 18.76811 179.3044 19.62837 179.7865 20.97678 180.2687 22.92600 180.7508 25.20868 181.2329 27.49310 181.7150 29.89280 182.1971 32.77489 182.6792 35.91987 183.1614 39.32076 183.6435 43.22027 184.1256 47.60630 184.6077 52.27670 185.0898 56.98300 185.5719 61.77696 186.0541 67.35597 186.5362 74.60130 187.0183 82.23403 187.5004 89.32715 187.9825 96.01341 188.4646 101.0984 188.9468 103.1247 189.4289 102.4918 189.9110 100.3424 190.3931 96.54334 190.8752 91.47019 191.3573 85.66782 191.8395 79.14878 192.3216 71.91425 192.8037 63.25446 193.2858 53.86602 193.7679 45.37524 194.2500 38.71393 194.7322 33.55170 195.2143 28.81246 195.6964 24.38436 196.1785 20.43553 196.6606 16.95795 197.1427 13.91496 197.6249 11.26511 198.1070 8.908516 198.5891 6.878540 199.0712 5.577690 199.5533 5.830559 200.0354 5.932793 200.5176 5.009758 200.9997 3.410896 201.4818 1.976219 201.9639 1.452324 202.4460 1.869560 202.9281 1.922073 203.4103 1.016655 203.8924 0.2706450 204.3745 0.2116470 204.8566 0.6324540 205.3387 0.9289700 205.8208 0.4931720 206.3030 0.8346560 206.7851 1.379837 207.2672 0.4119640 207.7493 0.5631330 208.2314 0.9358830 208.7135 0.7583080 209.1957 0.4157330 209.6778 0.2506710 210.1599 0.2899170 210.6420 0.3215100 211.1241 0.2573390 211.6062 0.2623370 212.0884 0.5618970 212.5705 1.074738 213.0526 1.396393 213.5347 1.081223 214.0168 1.8371999E-02 214.4989 0.4330290 214.9811 0.4431230 215.4632 1.322250 215.9453 1.074524 216.4274 0.2655490 216.9095 1.460655 217.3916 1.309090 217.8737 0.2219620 218.3559 1.107468 218.8380 0.8660810 219.3201 0.2652360 219.8022 0.1452100 220.2843 0.3365020 220.7664 0.2927700 221.2486 0.3058170 221.7307 1.262634 222.2128 1.651817 222.6949 0.7606120 223.1770 0.4421080 223.6591 0.7255400 224.1413 7.1732000E-02 224.6234 0.9125140 225.1055 0.9998700 225.5876 0.5970540 226.0697 0.1634750 226.5518 0.4126660 227.0340 0.9294740 227.5161 1.002350 227.9982 0.5104980 228.4803 6.7289998E-03 228.9624 0.2501370 229.4445 0.3221050 229.9267 0.3244550 230.4088 0.2383580 230.8909 0.1488190 231.3730 0.2608180 231.8551 0.6942060 232.3372 1.021339 232.8194 1.032707 233.3015 0.8628850 233.7836 0.6593780 234.2657 0.4898220 234.7478 0.3120880 235.2299 2.8380999E-02 235.7121 0.7657390 236.1942 1.166267 236.6763 0.8312450 237.1584 0.1822280 237.6405 0.3465420 238.1227 0.5651930 238.6048 0.5830540 239.0869 0.6834640 239.5690 0.9513020 240.0511 1.151550 240.5332 1.321465 241.0154 1.381416 241.4975 1.185272 241.9796 0.6659700 242.4617 4.4630002E-03 242.9438 0.3355260 243.4259 0.1656270 243.9081 6.0081001E-02 244.3902 0.3431470 244.8723 0.6239400 245.3544 0.8572010 245.8365 1.025612 246.3186 1.126190 246.8008 1.129921 247.2829 0.6897130 247.7650 0.6938630 248.2471 1.682091 248.7292 2.844406 249.2113 3.321976 249.6935 2.849533 250.1756 1.961548 250.6577 1.714027 251.1398 2.758110 251.6219 3.539413 252.1040 3.986336 252.5862 4.217186 253.0683 4.253410 253.5504 4.121613 254.0325 3.976822 254.5146 4.070221 254.9967 4.479851 255.4789 5.036797 255.9610 6.091843 256.4431 7.091637 256.9252 7.393410 257.4073 6.888588 257.8894 6.217308 258.3716 6.252625 258.8537 7.342522 259.3358 8.307732 259.8179 9.350304 260.3000 10.16988 260.7821 10.36949 261.2643 9.900307 261.7464 9.231812 262.2285 8.884354 262.7106 8.950005 263.1927 9.087234 263.6748 9.291092 264.1570 9.475433 264.6391 9.702309 265.1212 10.05914 265.6033 10.40807 266.0854 10.51510 266.5675 10.36671 267.0497 10.54825 267.5318 11.62431 268.0139 12.66116 268.4960 12.67043 268.9781 11.65686 269.4602 10.79544 269.9424 11.13065 270.4245 12.47372 270.9066 13.21599 271.3887 12.94172 271.8708 12.30720 272.3529 11.68761 272.8351 11.18121 273.3172 10.93660 273.7993 11.15311 274.2814 11.64751 274.7635 11.89771 275.2456 12.08331 275.7278 12.07445 276.2099 11.46178 276.6920 10.30742 277.1741 9.244720 277.6562 8.478371 278.1383 8.086380 278.6205 8.169273 279.1026 9.064659 279.5847 9.780571 280.0668 9.469276 280.5489 8.293358 281.0310 7.246071 281.5132 6.710152 281.9953 6.577148 282.4774 6.498482 282.9595 6.447739 283.4416 6.527512 283.9237 6.936829 284.4059 7.544769 284.8880 7.900307 285.3701 7.923981 285.8522 7.697823 286.3343 7.113609 286.8164 6.172333 287.2986 5.583237 287.7807 6.091629 288.2628 7.296318 288.7449 7.839607 289.2270 7.340401 289.7091 6.505852 290.1913 5.768700 290.6734 5.155479 291.1555 4.800705 291.6376 4.906845 292.1197 5.303444 292.6018 5.587563 293.0840 5.688278 293.5661 5.736877 294.0482 5.895470 294.5303 6.151573 295.0124 6.427917 295.4945 6.716866 295.9767 6.932999 296.4588 6.903084 296.9409 6.565483 297.4230 6.192703 297.9051 5.776787 298.3872 5.450897 298.8694 5.457542 299.3515 5.955109 299.8336 6.581421 300.3157 6.967728 300.7978 7.113380 301.2799 7.064705 301.7621 6.634560 302.2442 6.106392 302.7263 5.715874 303.2084 5.506065 303.6905 5.428055 304.1726 5.452522 304.6548 5.581940 305.1369 5.755699 305.6190 6.025139 306.1011 6.281754 306.5832 6.435219 307.0653 6.481796 307.5475 6.493225 308.0296 6.532318 308.5117 6.593956 308.9938 6.604668 309.4759 6.485939 309.9580 6.399979 310.4402 6.458382 310.9223 6.639153 311.4044 6.854492 311.8865 7.111618 312.3686 7.371521 312.8507 7.403313 313.3329 6.938782 313.8150 6.721153 314.2971 7.281319 314.7792 8.322182 315.2613 9.347252 315.7434 10.31752 316.2256 11.01479 316.7077 10.75380 317.1898 9.037979 317.6719 7.751335 318.1540 8.120178 318.6361 9.193588 319.1183 9.971031 319.6004 10.10818 320.0825 10.00587 320.5646 10.22061 321.0467 10.80760 321.5288 11.35938 322.0110 11.72346 322.4931 12.01459 322.9752 12.39703 323.4573 12.90183 323.9394 13.18931 324.4215 12.70245 324.9037 11.46809 325.3858 10.81709 325.8679 11.62730 326.3500 12.42243 326.8321 11.90761 327.3142 10.28252 327.7964 8.894630 328.2785 8.693886 328.7606 9.505295 329.2427 10.59306 329.7248 12.31762 330.2069 13.60429 330.6891 13.69226 331.1712 12.92768 331.6533 12.00187 332.1354 11.16812 332.6175 10.39745 333.0996 9.592514 333.5818 8.682610 334.0639 7.965179 334.5460 7.668221 335.0281 7.602592 335.5102 7.580688 335.9923 7.565262 336.4745 7.555687 336.9566 7.570221 337.4387 7.613106 337.9208 7.638504 338.4029 7.654266 338.8850 7.541107 339.3671 7.186882 339.8492 6.588974 340.3314 5.951683 340.8135 5.353775 341.2956 4.796967 341.7777 4.399559 342.2598 4.248985 342.7419 4.110359 343.2241 3.802040 343.7062 3.370399 344.1883 2.926460 344.6704 2.313492 345.1525 1.701637 345.6346 1.642258 346.1168 2.367203 346.5989 3.054779 347.0810 3.054253 347.5631 2.620987 348.0452 2.112755 348.5273 1.517998 349.0095 0.9157790 349.4916 0.3038330 349.9737 0.3044430 350.4558 0.4049840 350.9379 0.6255800 351.4200 2.080902 351.9022 2.762108 352.3843 2.362968 352.8664 1.806084 353.3485 1.734955 353.8306 2.003677 354.3127 2.014664 354.7949 1.541809 355.2770 0.8533940 355.7591 0.1359860 356.2412 0.6295390 356.7233 0.9340970 357.2054 0.3293000 357.6876 0.7650910 358.1697 1.767052 358.6518 2.626984 359.1339 3.224693 359.6160 3.395874 360.0981 3.182320 360.5803 2.821732 361.0624 2.064629 361.5445 1.378693 362.0266 1.284935 362.5087 1.706848 362.9908 1.972839 363.4730 1.577606 363.9551 0.8532260 364.4372 0.8124390 364.9193 1.751495 365.4014 2.805885 365.8835 3.855156 366.3657 4.744606 366.8478 5.050354 367.3299 4.545670 367.8120 3.763687 368.2941 3.601990 368.7762 4.244377 369.2584 4.643555 369.7405 4.428413 370.2226 4.039772 370.7047 3.912224 371.1868 4.096054 371.6689 4.383484 372.1511 4.627312 372.6332 4.822731 373.1153 4.801140 373.5974 4.220139 374.0795 3.778534 374.5616 3.910530 375.0438 4.459427 375.5259 5.026413 376.0080 5.407516 376.4901 5.614105 376.9722 5.672295 377.4543 5.417892 377.9365 5.228897 378.4186 5.144005 378.9007 5.142311 379.3828 5.281235 379.8649 5.553955 380.3470 5.743492 380.8292 5.513420 381.3113 4.624557 381.7934 4.027496 382.2755 3.646538 382.7576 3.575279 383.2397 4.276611 383.7219 5.424553 384.2040 5.971909 384.6861 4.964752 385.1682 2.559097 385.6503 1.284958 386.1324 2.339005 386.6146 3.260551 387.0967 3.664413 387.5788 3.689171 388.0609 3.484329 388.5430 3.116081 389.0251 2.706039 389.5073 2.544693 389.9894 2.929047 390.4715 2.919197 390.9536 1.105247 391.4357 3.7055999E-02 391.9178 2.181023 392.4000 7.262741 392.8821 11.59177 393.3642 11.19040 393.8463 5.870811 394.3284 2.033836 394.8105 0.3659440 395.2927 0.5004960 395.7748 0.6548310 396.2569 0.4333340 396.7390 0.3435590 397.2211 0.6640170 397.7032 1.203857 398.1854 1.559189 398.6675 1.730942 399.1496 1.713860 399.6317 1.224808 400.1138 0.7167050 400.5959 0.6204380 401.0781 0.9986190 401.5602 1.378838 402.0423 1.242172 402.5244 0.6475910 403.0065 0.2500610 403.4886 0.1524960 403.9708 0.2375560 404.4529 0.5552220 404.9350 0.9887540 405.4171 1.195244 405.8992 0.8255160 406.3813 0.2469180 406.8635 6.9022998E-02 407.3456 0.3309710 407.8277 0.6581570 408.3098 1.038940 408.7919 1.258499 409.2740 0.9282990 409.7562 0.2387540 410.2383 1.258377 410.7204 1.306831 411.2025 0.7240980 411.6846 0.5734860 412.1667 1.226685 412.6489 2.073410 413.1310 2.272850 413.6131 1.847397 414.0952 1.652504 414.5773 1.919052 415.0594 2.478912 415.5416 3.195061 416.0237 4.026146 416.5058 4.837044 416.9879 5.504272 417.4700 6.089729 417.9521 6.934326 418.4343 8.483643 418.9164 9.717094 419.3985 9.949387 419.8806 9.818848 420.3627 10.27577 420.8448 11.62343 421.3270 13.49093 421.8091 15.36485 422.2912 17.27930 422.7733 19.06010 423.2554 20.73052 423.7375 22.25500 424.2197 23.38983 424.7018 24.31091 425.1839 25.46772 425.6660 27.15287 426.1481 29.37076 426.6302 32.25630 427.1124 36.28886 427.5945 40.43535 428.0766 44.48479 428.5587 48.61458 429.0408 52.88100 429.5229 57.34307 430.0051 62.40657 430.4872 68.71362 430.9693 76.41399 431.4514 84.59464 431.9335 92.85471 432.4156 102.0639 432.8978 112.8446 433.3799 124.9197 433.8620 137.7495 434.3441 151.1057 434.8262 164.8010 435.3083 178.1485 435.7905 190.8411 436.2726 203.9187 436.7547 217.7024 437.2368 232.1615 437.7189 247.1872 438.2010 262.7371 438.6832 279.2343 439.1653 296.5993 439.6474 315.0276 440.1295 335.6902 440.6116 358.2865 441.0938 384.0714 441.5759 414.3298 442.0580 448.3883 442.5401 485.3120 443.0222 525.3665 443.5043 567.6499 443.9865 611.8141 444.4686 657.6322 444.9507 704.4847 445.4328 751.4370 445.9149 799.9912 446.3970 853.0063 446.8792 909.4417 447.3613 971.3218 447.8434 1041.050 448.3255 1115.715 448.8076 1191.747 449.2897 1268.861 449.7719 1349.026 450.2540 1435.690 450.7361 1529.864 451.2182 1611.873 451.7003 1687.187 452.1824 1746.675 452.6646 1789.506 453.1467 1814.109 453.6288 1815.416 454.1109 1791.166 454.5930 1749.588 455.0751 1705.169 455.5573 1648.901 456.0394 1608.329 456.5215 1578.166 457.0036 1565.237 457.4857 1573.044 457.9678 1601.679 458.4500 1650.896 458.9321 1723.350 459.4142 1815.293 459.8963 1908.237 460.3784 2016.617 460.8605 2098.346 461.3427 2161.824 461.8248 2187.925 462.3069 2155.446 462.7890 2059.141 463.2711 1916.301 463.7532 1730.769 464.2354 1505.271 464.7175 1291.340 465.1996 1088.543 465.6817 909.0220 466.1638 761.3982 466.6459 641.3233 467.1281 540.6258 467.6102 460.9473 468.0923 396.1197 468.5744 342.1965 469.0565 298.3918 469.5386 261.3163 470.0208 230.3344 470.5029 204.5378 470.9850 183.2421 471.4671 166.5851 471.9492 151.4048 472.4313 136.7745 472.9135 123.2246 473.3956 111.3400 473.8777 101.1611 474.3598 92.31039 474.8419 84.67046 475.3240 78.14552 475.8062 71.97813 476.2883 65.56467 476.7704 60.15773 477.2525 56.60304 477.7346 53.97963 478.2167 51.24403 478.6989 48.10363 479.1810 44.84851 479.6631 41.73135 480.1452 38.71365 480.6273 36.14312 481.1094 34.31264 481.5916 32.65007 482.0737 31.01556 482.5558 29.40975 483.0379 27.81699 483.5200 26.19970 484.0021 24.70285 484.4843 23.70665 484.9664 23.37829 485.4485 22.74828 485.9306 21.28120 486.4127 19.75147 486.8948 18.80177 487.3770 18.32501 487.8591 17.63500 488.3412 15.98351 488.8233 13.97005 489.3054 12.88452 489.7875 12.83272 490.2697 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