# TITLE *-Ti-[P63/MMC] Pawar, R.R.;Deshpande, V.T.[1968] # CELL 2.950800 2.950800 4.685500 90.000000 90.000000 120.000000 # SPCGRP P 63/M M C HEXAGONAL STRUCTURE # ATOM TI 1 0.333300 0.666700 0.250000 # SCATTERING FACTOR COEFFICIENTS: TI F=-0.342 CM-12 # Reference: Acta Crystallographica A (1968) 24, 316-317 # # Physical parameters: # sigma_coh 1.485 coherent scattering cross section (single atom) in [barn] # sigma_inc 2.87 incoherent scattering cross section (single atom) in [barn] # sigma_abs 6.09 absorption scattering cross section (single atom) in [barn] # density 4.507 in [g/cm^3] # weight 47.87 in [g/mol] (single atom) # multiplicity 2 in [atoms/unit cell] # Vc 35.33 volume of unit cell in [A^3] # v_sound 4140 in [m/s] # v_sound_l 6070 velocity of longitudinal sound in [m/s] # v_sound_t 3125 velocity of transversal sound in [m/s] # T_m 1941 melting temperature in [K] # T_b 3560 boiling temperature in [K] # At_number 22 atomic number Z # lattice_a 2.9508 lattice parameter a in [Angs] # lattice_c 4.6855 lattice parameter c in [Angs] # lattice_cc 120 lattice angle gamma in [deg] # # 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 0 0 11.28 22.57 2.5555 0.1531 38.28 1 0 0 219.9 0.3 0.33 0.00 0.00 6 26.64 0 0 2 12.32 24.65 2.3428 0.1822 45.55 0 0 2 243.8 0.7 0.65 0.00 0.00 2 22.47 1 0 1 12.88 25.76 2.2435 0.1987 49.67 1 0 1 1000.0 0.6 0.56 0.00 0.00 12 20.65 1 0 2 16.83 33.66 1.7269 0.3353 83.83 1 0 2 187.9 0.3 -0.31 0.00 180.00 12 12.46 1 1 0 19.81 39.62 1.4754 0.4594 114.85 1 1 0 262.2 0.6 -0.61 0.00 180.00 6 9.25 1 0 3 22.04 44.07 1.3326 0.5631 140.77 1 0 3 309.3 0.5 -0.51 0.00 180.00 12 7.66 2 0 0 23.04 46.07 1.2777 0.6125 153.13 2 0 0 46.6 0.3 0.29 0.00 0.00 6 7.10 1 1 2 23.61 47.22 1.2485 0.6416 160.40 1 1 2 352.0 0.6 0.58 0.00 0.00 12 6.80 2 0 1 23.93 47.86 1.2327 0.6581 164.52 2 0 1 255.9 0.5 -0.50 0.00 180.00 12 6.65 0 0 4 25.27 50.54 1.1714 0.7288 182.20 0 0 4 50.1 0.6 -0.57 0.00 180.00 2 6.07 2 0 2 26.47 52.94 1.1217 0.7947 198.68 2 0 2 67.4 0.3 -0.28 0.00 180.00 12 5.62 1 0 4 28.01 56.01 1.0648 0.8819 220.48 1 0 4 58.9 0.3 0.27 0.00 0.00 12 5.14 2 0 3 30.37 60.74 0.9890 1.0225 255.62 2 0 3 145.4 0.5 0.46 0.00 0.00 12 4.53 2 1 0 31.18 62.35 0.9659 1.0719 267.98 2 1 0 45.5 0.3 0.26 0.00 0.00 12 4.36 2 1 1 31.91 63.81 0.9460 1.1175 279.36 2 1 1 257.9 0.4 0.45 0.00 0.00 24 4.22 1 1 4 33.03 66.05 0.9174 1.1882 297.05 1 1 4 158.1 0.5 -0.51 0.00 180.00 12 4.02 2 1 2 34.05 68.10 0.8930 1.2541 313.53 2 1 2 73.3 0.2 -0.25 0.00 180.00 24 3.85 1 0 5 34.63 69.26 0.8798 1.2919 322.97 1 0 5 105.5 0.4 0.43 0.00 0.00 12 3.76 2 0 4 35.39 70.77 0.8634 1.3413 335.33 2 0 4 33.3 0.2 0.24 0.00 0.00 12 3.66 3 0 0 35.94 71.89 0.8518 1.3782 344.54 3 0 0 64.2 0.5 -0.48 0.00 180.00 6 3.58 3 0 1 36.63 73.25 0.8381 1.4237 355.93 3 0 1 0.0 0.0 0.00 0.00 0.00 12 3.50 2 1 3 37.49 74.99 0.8215 1.4819 370.46 2 1 3 173.4 0.4 -0.41 0.00 180.00 24 3.40 3 0 2 38.65 77.30 0.8005 1.5604 390.09 3 0 2 107.3 0.5 0.46 0.00 0.00 12 3.28 0 0 6 39.81 79.62 0.7809 1.6398 409.95 0 0 6 16.6 0.5 0.45 0.00 0.00 2 3.18 2 0 5 41.43 82.86 0.7557 1.7513 437.82 2 0 5 67.9 0.4 -0.38 0.00 180.00 12 3.05 3 0 3 41.96 83.92 0.7478 1.7881 447.03 3 0 3 0.0 0.0 0.00 0.00 0.00 12 3.01 1 0 6 42.03 84.06 0.7468 1.7929 448.23 1 0 6 21.8 0.2 -0.22 0.00 180.00 12 3.00 2 1 4 42.14 84.28 0.7452 1.8007 450.18 2 1 4 43.4 0.2 0.22 0.00 0.00 24 3.00 2 2 0 42.67 85.34 0.7377 1.8376 459.39 2 2 0 42.1 0.4 -0.43 0.00 180.00 6 2.96 3 1 0 44.87 89.73 0.7088 1.9907 497.67 3 1 0 18.7 0.2 0.21 0.00 0.00 12 2.84 2 2 2 45.28 90.57 0.7036 2.0198 504.94 2 2 2 73.1 0.4 0.41 0.00 0.00 12 2.81 3 1 1 45.52 91.04 0.7008 2.0362 509.06 3 1 1 108.3 0.4 -0.36 0.00 180.00 24 2.80 1 1 6 46.42 92.84 0.6902 2.0992 524.80 1 1 6 69.0 0.4 0.40 0.00 0.00 12 2.76 3 0 4 46.53 93.07 0.6889 2.1070 526.74 3 0 4 68.6 0.4 -0.40 0.00 180.00 12 2.76 3 1 2 47.48 94.96 0.6784 2.1729 543.22 3 1 2 32.8 0.2 -0.20 0.00 180.00 24 2.72 2 1 5 48.02 96.05 0.6726 2.2107 552.66 2 1 5 95.8 0.3 0.34 0.00 0.00 24 2.71 2 0 6 48.62 97.25 0.6663 2.2523 563.08 2 0 6 15.5 0.2 -0.19 0.00 180.00 12 2.69 1 0 7 50.55 101.10 0.6475 2.3851 596.27 1 0 7 42.8 0.3 -0.33 0.00 180.00 12 2.64 3 1 3 50.78 101.56 0.6454 2.4006 600.16 3 1 3 84.9 0.3 0.33 0.00 0.00 24 2.64 4 0 0 51.50 103.01 0.6389 2.4501 612.52 4 0 0 6.9 0.2 0.19 0.00 0.00 6 2.62 4 0 1 52.17 104.35 0.6330 2.4956 623.91 4 0 1 40.1 0.3 0.32 0.00 0.00 12 2.61 3 0 5 52.49 104.98 0.6303 2.5169 629.23 3 0 5 0.0 0.0 0.00 0.00 0.00 12 2.61 2 2 4 53.22 106.45 0.6242 2.5664 641.59 2 2 4 51.5 0.4 -0.36 0.00 180.00 12 2.60 4 0 2 54.21 108.43 0.6164 2.6323 658.07 4 0 2 12.4 0.2 -0.18 0.00 180.00 12 2.60 2 1 6 55.42 110.85 0.6073 2.7117 677.93 2 1 6 23.9 0.2 -0.17 0.00 180.00 24 2.60 3 1 4 55.54 111.08 0.6064 2.7195 679.87 3 1 4 23.8 0.2 0.17 0.00 0.00 24 2.60 2 0 7 57.49 114.98 0.5929 2.8445 711.12 2 0 7 33.7 0.3 0.29 0.00 0.00 12 2.62 4 0 3 57.73 115.47 0.5913 2.8600 715.01 4 0 3 33.5 0.3 -0.29 0.00 180.00 12 2.62 3 2 0 58.52 117.05 0.5863 2.9095 727.37 3 2 0 11.0 0.2 0.17 0.00 0.00 12 2.63 0 0 8 58.62 117.23 0.5857 2.9152 728.80 0 0 8 7.3 0.3 -0.33 0.00 180.00 2 2.63 3 2 1 59.26 118.52 0.5817 2.9550 738.75 3 2 1 64.6 0.3 0.28 0.00 0.00 24 2.65 3 0 6 60.30 120.60 0.5756 3.0180 754.49 3 0 6 42.2 0.3 0.32 0.00 0.00 12 2.67 1 0 8 61.14 122.29 0.5709 3.0683 767.08 1 0 8 10.4 0.2 0.16 0.00 0.00 12 2.70 3 2 2 61.54 123.08 0.5687 3.0917 772.92 3 2 2 20.6 0.2 -0.16 0.00 180.00 24 2.72 3 1 5 62.19 124.38 0.5653 3.1294 782.36 3 1 5 61.3 0.3 -0.27 0.00 180.00 24 2.74 4 0 4 63.06 126.12 0.5609 3.1789 794.72 4 0 4 10.1 0.2 0.15 0.00 0.00 12 2.78 4 1 0 63.72 127.44 0.5576 3.2157 803.93 4 1 0 40.1 0.3 -0.31 0.00 180.00 12 2.81 4 1 1 64.55 129.10 0.5537 3.2613 815.32 4 1 1 0.0 0.0 0.00 0.00 0.00 24 2.85 2 1 7 65.34 130.69 0.5502 3.3039 825.96 2 1 7 59.5 0.3 -0.26 0.00 180.00 24 2.90 3 2 3 65.64 131.28 0.5489 3.3194 829.85 3 2 3 59.4 0.3 -0.26 0.00 180.00 24 2.92 1 1 8 66.71 133.42 0.5444 3.3746 843.65 1 1 8 39.5 0.3 -0.29 0.00 180.00 12 3.00 4 1 2 67.17 134.34 0.5425 3.3979 849.48 4 1 2 79.1 0.3 0.29 0.00 0.00 24 3.03 2 2 6 68.81 137.62 0.5363 3.4774 869.34 2 2 6 39.9 0.3 0.29 0.00 0.00 12 3.18 2 0 8 69.90 139.81 0.5324 3.5277 881.93 2 0 8 10.1 0.1 0.14 0.00 0.00 12 3.30 4 0 5 71.30 142.60 0.5279 3.5888 897.21 4 0 5 30.9 0.2 0.24 0.00 0.00 12 3.48 3 0 7 71.81 143.62 0.5263 3.6101 902.53 3 0 7 0.0 0.0 0.00 0.00 0.00 12 3.55 4 1 3 72.19 144.37 0.5252 3.6257 906.42 4 1 3 0.0 0.0 0.00 0.00 0.00 24 3.61 3 1 6 72.31 144.61 0.5248 3.6305 907.62 3 1 6 21.0 0.1 -0.14 0.00 180.00 24 3.63 3 2 4 72.50 145.00 0.5243 3.6383 909.57 3 2 4 21.1 0.1 0.14 0.00 0.00 24 3.66 5 0 0 78.04 156.08 0.5111 3.8282 957.06 5 0 0 6.6 0.1 0.13 0.00 0.00 6 5.04 1 0 9 78.56 157.12 0.5101 3.8427 960.67 1 0 9 41.1 0.2 0.23 0.00 0.00 12 5.25 5 0 1 79.77 159.54 0.5081 3.8738 968.45 5 0 1 44.8 0.2 -0.22 0.00 180.00 12 5.81