# TITLE *-Hg-[I4/MMM] Schirber, J.E.;Swenson, C.A.[2002] [beta phase at 77 K, toxic] # CELL 3.995000 3.995000 2.825000 90.000000 90.000000 90.000000 # SPCGRP I 4/M M M TETRAGONAL STRUCTURE # ATOM HG 1 0.000000 0.000000 0.000000 # SCATTERING FACTOR COEFFICIENTS: HG F= 1.266 CM-12 # Reference: Journal of Chemical Physics (1959) 31, 1628-1629 # # Physical parameters: # sigma_coh 20.24 coherent scattering cross section (single atom) in [barn] # sigma_inc 6.6 incoherent scattering cross section (single atom) in [barn] # sigma_abs 372.3 absorption scattering cross section (single atom) in [barn] # density 14.24 in [g/cm^3] # weight 200.6 in [g/mol] (single atom) # multiplicity 2 in [atoms/unit cell] # Vc 45.09 volume of unit cell in [A^3] # v_sound 1407 in [m/s] # T_m 234.32 melting temperature in [K] # T_b 629.88 boiling temperature in [K] # At_number 80 atomic number Z # lattice_a 3.995 lattice parameter a in [Angs] # lattice_c 2.825 lattice parameter c 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 10.19 20.39 2.8249 0.1253 31.33 1 1 0 767.5 2.5 2.45 0.00 0.00 4 32.43 1 0 1 12.52 25.04 2.3066 0.1880 46.99 1 0 1 1000.0 2.4 2.42 0.00 0.00 8 21.80 2 0 0 14.50 28.99 1.9975 0.2506 62.66 2 0 0 366.4 2.4 2.38 0.00 0.00 4 16.48 2 1 1 19.34 38.67 1.5100 0.4386 109.65 2 1 1 782.3 2.3 2.27 0.00 0.00 16 9.67 0 0 2 20.73 41.46 1.4125 0.5012 125.30 0 0 2 83.7 2.2 2.23 0.00 0.00 2 8.53 2 2 0 20.73 41.46 1.4124 0.5013 125.31 2 2 0 167.3 2.2 2.23 0.00 0.00 4 8.53 1 1 2 23.31 46.63 1.2634 0.6265 156.63 1 1 2 256.1 2.2 2.16 0.00 0.00 8 6.95 3 1 0 23.31 46.63 1.2633 0.6266 156.64 3 1 0 256.1 2.2 2.16 0.00 0.00 8 6.95 3 0 1 24.53 49.05 1.2045 0.6892 172.30 3 0 1 227.8 2.1 2.13 0.00 0.00 8 6.38 2 0 2 25.69 51.39 1.1533 0.7518 187.96 2 0 2 204.3 2.1 2.10 0.00 0.00 8 5.90 3 2 1 28.99 57.99 1.0315 0.9398 234.96 3 2 1 306.5 2.0 2.00 0.00 0.00 16 4.87 2 2 2 30.04 60.08 0.9988 1.0025 250.62 2 2 2 140.7 2.0 1.97 0.00 0.00 8 4.61 4 0 0 30.04 60.08 0.9987 1.0025 250.63 4 0 0 70.4 2.0 1.97 0.00 0.00 4 4.61 3 1 2 32.07 64.14 0.9416 1.1278 281.94 3 1 2 240.0 1.9 1.91 0.00 0.00 16 4.19 3 3 0 32.07 64.15 0.9416 1.1278 281.95 3 3 0 60.0 1.9 1.91 0.00 0.00 4 4.19 1 0 3 33.06 66.12 0.9165 1.1904 297.60 1 0 3 111.4 1.9 1.88 0.00 0.00 8 4.01 4 1 1 33.06 66.12 0.9165 1.1905 297.62 4 1 1 222.8 1.9 1.88 0.00 0.00 16 4.01 4 2 0 34.04 68.07 0.8933 1.2531 313.28 4 2 0 103.7 1.9 1.85 0.00 0.00 8 3.85 2 1 3 36.89 73.77 0.8330 1.4410 360.25 2 1 3 170.2 1.8 1.77 0.00 0.00 16 3.47 4 0 2 37.82 75.63 0.8155 1.5037 375.93 4 0 2 80.0 1.7 1.74 0.00 0.00 8 3.37 3 3 2 39.66 79.31 0.7835 1.6290 407.26 3 3 2 71.2 1.7 1.68 0.00 0.00 8 3.19 5 1 0 39.66 79.31 0.7835 1.6291 407.27 5 1 0 71.2 1.7 1.68 0.00 0.00 8 3.19 3 0 3 40.57 81.13 0.7689 1.6916 422.91 3 0 3 67.3 1.7 1.66 0.00 0.00 8 3.11 5 0 1 40.57 81.13 0.7688 1.6917 422.93 5 0 1 67.3 1.7 1.66 0.00 0.00 8 3.11 4 3 1 40.57 81.13 0.7688 1.6917 422.93 4 3 1 134.6 1.7 1.66 0.00 0.00 16 3.11 4 2 2 41.47 82.94 0.7550 1.7543 438.59 4 2 2 127.6 1.6 1.63 0.00 0.00 16 3.04 3 2 3 44.17 88.35 0.7175 1.9423 485.57 3 2 3 109.6 1.6 1.56 0.00 0.00 16 2.87 5 2 1 44.17 88.35 0.7175 1.9423 485.59 5 2 1 109.6 1.6 1.56 0.00 0.00 16 2.87 0 0 4 45.07 90.14 0.7063 2.0049 501.21 0 0 4 13.1 1.5 1.53 0.00 0.00 2 2.83 4 4 0 45.07 90.14 0.7062 2.0050 501.25 4 4 0 26.1 1.5 1.53 0.00 0.00 4 2.82 1 1 4 46.87 93.73 0.6852 2.1302 532.54 1 1 4 47.7 1.5 1.49 0.00 0.00 8 2.75 5 1 2 46.87 93.74 0.6851 2.1303 532.57 5 1 2 95.4 1.5 1.49 0.00 0.00 16 2.75 5 3 0 46.87 93.74 0.6851 2.1303 532.58 5 3 0 47.7 1.5 1.49 0.00 0.00 8 2.75 4 1 3 47.77 95.53 0.6753 2.1929 548.22 4 1 3 91.4 1.5 1.46 0.00 0.00 16 2.71 2 0 4 48.67 97.34 0.6659 2.2555 563.87 2 0 4 43.8 1.4 1.44 0.00 0.00 8 2.69 6 0 0 48.67 97.34 0.6658 2.2556 563.91 6 0 0 21.9 1.4 1.44 0.00 0.00 4 2.69 6 1 1 51.41 102.81 0.6397 2.4436 610.90 6 1 1 77.9 1.4 1.37 0.00 0.00 16 2.62 2 2 4 52.33 104.66 0.6317 2.5061 626.53 2 2 4 37.6 1.4 1.35 0.00 0.00 8 2.61 4 4 2 52.33 104.66 0.6317 2.5062 626.56 4 4 2 37.6 1.4 1.35 0.00 0.00 8 2.61 6 2 0 52.33 104.66 0.6317 2.5063 626.57 6 2 0 37.6 1.4 1.35 0.00 0.00 8 2.61 3 1 4 54.20 108.40 0.6165 2.6314 657.86 3 1 4 70.3 1.3 1.31 0.00 0.00 16 2.60 5 3 2 54.20 108.41 0.6164 2.6315 657.88 5 3 2 70.3 1.3 1.31 0.00 0.00 16 2.60 4 3 3 55.15 110.31 0.6092 2.6941 673.54 4 3 3 68.1 1.3 1.29 0.00 0.00 16 2.60 5 0 3 55.15 110.31 0.6092 2.6941 673.54 5 0 3 34.0 1.3 1.29 0.00 0.00 8 2.60 5 4 1 55.16 110.31 0.6092 2.6942 673.56 5 4 1 68.1 1.3 1.29 0.00 0.00 16 2.60 6 0 2 56.12 112.24 0.6023 2.7568 689.21 6 0 2 33.0 1.3 1.27 0.00 0.00 8 2.60 5 2 3 59.09 118.19 0.5827 2.9448 736.19 5 2 3 61.1 1.2 1.21 0.00 0.00 16 2.64 6 3 1 59.10 118.19 0.5827 2.9448 736.21 6 3 1 61.1 1.2 1.21 0.00 0.00 16 2.64 4 0 4 60.12 120.24 0.5766 3.0074 751.84 4 0 4 29.9 1.2 1.19 0.00 0.00 8 2.67 6 2 2 60.12 120.25 0.5766 3.0075 751.87 6 2 2 59.8 1.2 1.19 0.00 0.00 16 2.67 3 3 4 62.25 124.50 0.5650 3.1327 783.17 3 3 4 28.9 1.2 1.16 0.00 0.00 8 2.74 5 5 0 62.25 124.50 0.5650 3.1328 783.21 5 5 0 14.4 1.2 1.16 0.00 0.00 4 2.74 7 1 0 62.25 124.50 0.5650 3.1328 783.21 7 1 0 28.9 1.2 1.16 0.00 0.00 8 2.74 1 0 5 63.35 126.70 0.5594 3.1952 798.81 1 0 5 28.5 1.1 1.14 0.00 0.00 8 2.79 7 0 1 63.35 126.71 0.5594 3.1955 798.87 7 0 1 28.5 1.1 1.14 0.00 0.00 8 2.79 4 2 4 64.49 128.98 0.5540 3.2580 814.50 4 2 4 56.3 1.1 1.12 0.00 0.00 16 2.85 6 4 0 64.49 128.98 0.5540 3.2581 814.54 6 4 0 28.2 1.1 1.12 0.00 0.00 8 2.85 2 1 5 68.15 136.30 0.5387 3.4459 861.47 2 1 5 56.1 1.1 1.07 0.00 0.00 16 3.12 6 1 3 68.15 136.30 0.5387 3.4460 861.51 6 1 3 56.1 1.1 1.07 0.00 0.00 16 3.12 7 2 1 68.15 136.31 0.5387 3.4461 861.53 7 2 1 56.1 1.1 1.07 0.00 0.00 16 3.12 5 1 4 72.39 144.78 0.5246 3.6339 908.48 5 1 4 59.6 1.0 1.02 0.00 0.00 16 3.64 7 1 2 72.39 144.79 0.5246 3.6340 908.51 7 1 2 59.6 1.0 1.02 0.00 0.00 16 3.64 5 5 2 72.39 144.79 0.5246 3.6340 908.51 5 5 2 29.8 1.0 1.02 0.00 0.00 8 3.64 7 3 0 72.39 144.79 0.5246 3.6341 908.52 7 3 0 29.8 1.0 1.02 0.00 0.00 8 3.64 3 0 5 74.01 148.02 0.5201 3.6965 924.12 3 0 5 31.2 1.0 1.00 0.00 0.00 8 3.93 5 4 3 74.01 148.03 0.5201 3.6966 924.16 5 4 3 62.4 1.0 1.00 0.00 0.00 16 3.93 6 4 2 75.80 151.60 0.5158 3.7594 939.84 6 4 2 66.7 1.0 0.99 0.00 0.00 16 4.34 3 2 5 83.40 166.80 0.5033 3.9471 986.78 3 2 5 123.4 0.9 0.94 0.00 0.00 16 8.81 6 3 3 83.41 166.81 0.5033 3.9473 986.82 6 3 3 123.6 0.9 0.94 0.00 0.00 16 8.83 6 5 1 83.41 166.82 0.5033 3.9474 986.84 6 5 1 123.7 0.9 0.94 0.00 0.00 16 8.83