# TITLE *-Ba-[IM3-M] Barrett, C.S.[1992] below 623 K [very inflamable with water] # CELL 5.010000 5.010000 5.010000 90.000000 90.000000 90.000000 # SPCGRP I M 3 M CUBIC STRUCTURE # ATOM BA 1 0.000000 0.000000 0.000000 # SCATTERING FACTOR COEFFICIENTS: BA F= 0.507 CM-12 # Reference: Journal of Chemical Physics (1956) 25, 1123-1124 # # Physical parameters: # sigma_coh 3.23 coherent scattering cross section in [barn] # sigma_inc 0.15 incoherent scattering cross section in [barn] # sigma_abs 29.0 absorption scattering cross section in [barn] # density 3.62 in [g/cm^3] # weight 137.3 in [g/mol] # nb_atoms 2 in [atoms/unit cell] # v_sound 1620 in [m/s] # T_m 1000 melting temperature in [K] # T_b 2170 boiling temperature in [K] # At_number 56 atomic number Z # lattice_a 5.02 lattice parameter a in [Angs] # # Format parameters: Lazy format # column_j 17 multiplicity 'j' # column_d 6 d-spacing 'd' in [Angs] # column_F 13 norm of scattering factor |F| in [barn^0.5] # column_h 1 # column_k 2 # column_l 3 # # H K L THETA 2THETA D VALUE 1/D**2 SIN2*1000 H K L INTENSITY /F(HKL)/ A(HKL) B(HKL) PHA.ANG. MULT LPG 1 1 0 8.11 16.23 3.5426 0.0797 19.92 1 1 0 1000.0 1.0 0.99 0.00 0.00 12 50.71 2 0 0 11.51 23.03 2.5050 0.1594 39.84 2 0 0 242.7 1.0 0.97 0.00 0.00 6 25.62 2 1 1 14.15 28.30 2.0453 0.2390 59.76 2 1 1 628.5 1.0 0.96 0.00 0.00 24 17.26 2 2 0 16.40 32.79 1.7713 0.3187 79.68 2 2 0 228.9 0.9 0.94 0.00 0.00 12 13.08 3 1 0 18.40 36.79 1.5843 0.3984 99.60 3 1 0 355.8 0.9 0.92 0.00 0.00 24 10.58 2 2 2 20.23 40.45 1.4463 0.4781 119.52 2 2 2 96.1 0.9 0.90 0.00 0.00 8 8.92 3 2 1 21.93 43.85 1.3390 0.5578 139.44 3 2 1 480.2 0.9 0.88 0.00 0.00 48 7.73 4 0 0 23.53 47.06 1.2525 0.6374 159.36 4 0 0 51.1 0.9 0.86 0.00 0.00 6 6.84 3 3 0 25.05 50.10 1.1809 0.7171 179.28 3 3 0 88.3 0.8 0.85 0.00 0.00 12 6.16 4 1 1 25.05 50.10 1.1809 0.7171 179.28 4 1 1 176.6 0.8 0.85 0.00 0.00 24 6.16 4 2 0 26.51 53.02 1.1203 0.7968 199.20 4 2 0 154.6 0.8 0.83 0.00 0.00 24 5.61 3 3 2 27.91 55.82 1.0681 0.8765 219.12 3 3 2 136.8 0.8 0.81 0.00 0.00 24 5.16 4 2 2 29.27 58.54 1.0227 0.9562 239.04 4 2 2 122.0 0.8 0.80 0.00 0.00 24 4.80 4 3 1 30.59 61.18 0.9825 1.0359 258.96 4 3 1 219.4 0.8 0.78 0.00 0.00 48 4.49 5 1 0 30.59 61.18 0.9825 1.0359 258.96 5 1 0 109.7 0.8 0.78 0.00 0.00 24 4.49 5 2 1 33.14 66.27 0.9147 1.1952 298.80 5 2 1 180.5 0.8 0.75 0.00 0.00 48 4.00 4 4 0 34.37 68.74 0.8857 1.2749 318.72 4 4 0 41.2 0.7 0.74 0.00 0.00 12 3.80 5 3 0 35.59 71.17 0.8592 1.3546 338.64 5 3 0 75.7 0.7 0.72 0.00 0.00 24 3.63 4 3 3 35.59 71.17 0.8592 1.3546 338.64 4 3 3 75.7 0.7 0.72 0.00 0.00 24 3.63 4 4 2 36.78 73.57 0.8350 1.4343 358.56 4 4 2 69.8 0.7 0.71 0.00 0.00 24 3.48 6 0 0 36.78 73.57 0.8350 1.4343 358.56 6 0 0 17.4 0.7 0.71 0.00 0.00 6 3.48 6 1 1 37.97 75.93 0.8127 1.5139 378.48 6 1 1 64.5 0.7 0.69 0.00 0.00 24 3.35 5 3 2 37.97 75.93 0.8127 1.5139 378.48 5 3 2 129.1 0.7 0.69 0.00 0.00 48 3.35 6 2 0 39.14 78.28 0.7922 1.5936 398.40 6 2 0 59.9 0.7 0.68 0.00 0.00 24 3.24 5 4 1 40.30 80.60 0.7731 1.6733 418.32 5 4 1 111.5 0.7 0.67 0.00 0.00 48 3.13 6 2 2 41.45 82.91 0.7553 1.7530 438.25 6 2 2 52.0 0.7 0.65 0.00 0.00 24 3.04 6 3 1 42.60 85.20 0.7387 1.8327 458.17 6 3 1 97.4 0.6 0.64 0.00 0.00 48 2.97 4 4 4 43.74 87.49 0.7231 1.9123 478.09 4 4 4 15.2 0.6 0.63 0.00 0.00 8 2.90 7 1 0 44.89 89.77 0.7085 1.9920 498.01 7 1 0 43.0 0.6 0.62 0.00 0.00 24 2.83 5 4 3 44.89 89.77 0.7085 1.9920 498.01 5 4 3 85.9 0.6 0.62 0.00 0.00 48 2.83 5 5 0 44.89 89.77 0.7085 1.9920 498.01 5 5 0 21.5 0.6 0.62 0.00 0.00 12 2.83 6 4 0 46.03 92.05 0.6948 2.0717 517.93 6 4 0 40.5 0.6 0.60 0.00 0.00 24 2.78 6 3 3 47.17 94.34 0.6818 2.1514 537.85 6 3 3 38.3 0.6 0.59 0.00 0.00 24 2.73 5 5 2 47.17 94.34 0.6818 2.1514 537.85 5 5 2 38.3 0.6 0.59 0.00 0.00 24 2.73 7 2 1 47.17 94.34 0.6818 2.1514 537.85 7 2 1 76.6 0.6 0.59 0.00 0.00 48 2.73 6 4 2 48.32 96.63 0.6695 2.2311 557.77 6 4 2 72.5 0.6 0.58 0.00 0.00 48 2.70 7 3 0 49.47 98.94 0.6578 2.3107 577.69 7 3 0 34.4 0.6 0.57 0.00 0.00 24 2.66 7 3 2 51.80 103.59 0.6363 2.4701 617.53 7 3 2 62.5 0.5 0.55 0.00 0.00 48 2.62 6 5 1 51.80 103.59 0.6363 2.4701 617.53 6 5 1 62.5 0.5 0.55 0.00 0.00 48 2.62 8 0 0 52.98 105.96 0.6263 2.5498 637.45 8 0 0 7.5 0.5 0.54 0.00 0.00 6 2.61 8 1 1 54.17 108.34 0.6167 2.6295 657.37 8 1 1 28.6 0.5 0.53 0.00 0.00 24 2.60 7 4 1 54.17 108.34 0.6167 2.6295 657.37 7 4 1 57.3 0.5 0.53 0.00 0.00 48 2.60 5 5 4 54.17 108.34 0.6167 2.6295 657.37 5 5 4 28.6 0.5 0.53 0.00 0.00 24 2.60 6 4 4 55.38 110.77 0.6076 2.7092 677.29 6 4 4 27.5 0.5 0.52 0.00 0.00 24 2.60 8 2 0 55.38 110.77 0.6076 2.7092 677.29 8 2 0 27.5 0.5 0.52 0.00 0.00 24 2.60 6 5 3 56.61 113.23 0.5988 2.7888 697.21 6 5 3 53.1 0.5 0.50 0.00 0.00 48 2.61 8 2 2 57.87 115.74 0.5904 2.8685 717.13 8 2 2 25.6 0.5 0.49 0.00 0.00 24 2.62 6 6 0 57.87 115.74 0.5904 2.8685 717.13 6 6 0 12.8 0.5 0.49 0.00 0.00 12 2.62 8 3 1 59.15 118.30 0.5824 2.9482 737.05 8 3 1 49.7 0.5 0.49 0.00 0.00 48 2.65 7 4 3 59.15 118.30 0.5824 2.9482 737.05 7 4 3 49.7 0.5 0.49 0.00 0.00 48 2.65 7 5 0 59.15 118.30 0.5824 2.9482 737.05 7 5 0 24.9 0.5 0.49 0.00 0.00 24 2.65 6 6 2 60.46 120.93 0.5747 3.0279 756.97 6 6 2 24.2 0.5 0.48 0.00 0.00 24 2.68 7 5 2 61.81 123.63 0.5673 3.1076 776.89 7 5 2 47.3 0.5 0.47 0.00 0.00 48 2.73 8 4 0 63.21 126.41 0.5601 3.1872 796.81 8 4 0 23.2 0.5 0.46 0.00 0.00 24 2.78 9 1 0 64.65 129.31 0.5533 3.2669 816.73 9 1 0 22.9 0.4 0.45 0.00 0.00 24 2.86 8 3 3 64.65 129.31 0.5533 3.2669 816.73 8 3 3 22.9 0.4 0.45 0.00 0.00 24 2.86 8 4 2 66.16 132.32 0.5466 3.3466 836.65 8 4 2 45.5 0.4 0.44 0.00 0.00 48 2.96 9 2 1 67.75 135.49 0.5402 3.4263 856.57 9 2 1 45.6 0.4 0.43 0.00 0.00 48 3.08 7 6 1 67.75 135.49 0.5402 3.4263 856.57 7 6 1 45.6 0.4 0.43 0.00 0.00 48 3.08 6 5 5 67.75 135.49 0.5402 3.4263 856.57 6 5 5 22.8 0.4 0.43 0.00 0.00 24 3.08 6 6 4 69.42 138.85 0.5341 3.5060 876.49 6 6 4 23.1 0.4 0.42 0.00 0.00 24 3.25 7 5 4 71.22 142.45 0.5281 3.5856 896.41 7 5 4 47.4 0.4 0.41 0.00 0.00 48 3.47 8 5 1 71.22 142.45 0.5281 3.5856 896.41 8 5 1 47.4 0.4 0.41 0.00 0.00 48 3.47 9 3 0 71.22 142.45 0.5281 3.5856 896.41 9 3 0 23.7 0.4 0.41 0.00 0.00 24 3.47 9 3 2 75.38 150.75 0.5167 3.7450 936.25 9 3 2 53.4 0.4 0.40 0.00 0.00 48 4.23 7 6 3 75.38 150.75 0.5167 3.7450 936.25 7 6 3 53.4 0.4 0.40 0.00 0.00 48 4.23 8 4 4 77.92 155.83 0.5113 3.8247 956.17 8 4 4 30.3 0.4 0.39 0.00 0.00 24 5.00 8 5 3 81.11 162.21 0.5061 3.9044 976.09 8 5 3 77.2 0.4 0.38 0.00 0.00 48 6.63 9 4 1 81.11 162.21 0.5061 3.9044 976.09 9 4 1 77.2 0.4 0.38 0.00 0.00 48 6.63 7 7 0 81.11 162.21 0.5061 3.9044 976.09 7 7 0 19.3 0.4 0.38 0.00 0.00 12 6.63 8 6 0 86.38 172.76 0.5010 3.9840 996.01 8 6 0 89.0 0.4 0.37 0.00 0.00 24 15.90 10 0 0 86.38 172.76 0.5010 3.9840 996.01 10 0 0 22.3 0.4 0.37 0.00 0.00 6 15.90