# TITLE *-Zr-[P63/MMC] Lichter, B.D.[1960] # CELL 3.232080 3.232080 5.147720 90.000000 90.000000 120.000000 # SPCGRP P 63/M M C HEXAGONAL STRUCTURE # ATOM ZR 1 0.333300 0.666700 0.250000 # SCATTERING FACTOR COEFFICIENTS: ZR F= 0.716 CM-12 # Reference: Phase Transition (1992) 38, 127-220 # # Physical parameters: # sigma_coh 6.44 coherent scattering cross section (single atom) in [barn] # sigma_inc 0.02 incoherent scattering cross section (single atom) in [barn] # sigma_abs 0.185 absorption scattering cross section (single atom) in [barn] # density 6.511 in [g/cm^3] # weight 91.22 in [g/mol] (single atom) # multiplicity 2 in [atoms/unit cell] # Vc 46.57 volume of unit cell in [A^3] # v_sound 3800 in [m/s] # T_m 2128 melting temperature in [K] # T_b 4682 boiling temperature in [K] # At_number 40 atomic number Z # lattice_a 3.23208 lattice parameter a in [Angs] # lattice_c 5.14772 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 10.29 20.58 2.7991 0.1276 31.91 1 0 0 219.0 0.7 -0.69 0.00 180.00 6 31.85 0 0 2 11.20 22.40 2.5739 0.1509 37.74 0 0 2 244.8 1.4 -1.38 0.00 180.00 2 27.01 1 0 1 11.73 23.46 2.4590 0.1654 41.34 1 0 1 1000.0 1.2 -1.19 0.00 180.00 12 24.70 1 0 2 15.30 30.60 1.8946 0.2786 69.65 1 0 2 189.8 0.7 0.67 0.00 0.00 12 14.89 1 1 0 18.02 36.05 1.6160 0.3829 95.73 1 1 0 265.9 1.3 1.30 0.00 0.00 6 10.99 1 0 3 19.99 39.97 1.4629 0.4673 116.82 1 0 3 317.1 1.1 1.10 0.00 0.00 12 9.11 2 0 0 20.93 41.86 1.3995 0.5105 127.64 2 0 0 47.6 0.6 -0.63 0.00 180.00 6 8.39 1 1 2 21.43 42.86 1.3686 0.5339 133.46 1 1 2 361.3 1.3 -1.25 0.00 180.00 12 8.05 2 0 1 21.73 43.46 1.3505 0.5483 137.07 2 0 1 262.5 1.1 1.08 0.00 0.00 12 7.85 0 0 4 22.86 45.73 1.2869 0.6038 150.95 0 0 4 51.9 1.2 1.23 0.00 0.00 2 7.19 2 0 2 24.00 47.99 1.2295 0.6615 165.37 2 0 2 69.7 0.6 0.61 0.00 0.00 12 6.62 1 0 4 25.32 50.63 1.1693 0.7314 182.86 1 0 4 61.5 0.6 -0.60 0.00 180.00 12 6.05 2 0 3 27.45 54.91 1.0845 0.8502 212.55 2 0 3 152.4 1.0 -1.00 0.00 180.00 12 5.30 2 1 0 28.20 56.41 1.0579 0.8935 223.36 2 1 0 47.6 0.6 -0.57 0.00 180.00 12 5.08 2 1 1 28.85 57.70 1.0363 0.9312 232.80 2 1 1 270.7 1.0 -0.98 0.00 180.00 24 4.90 1 1 4 29.78 59.56 1.0067 0.9867 246.68 1 1 4 167.2 1.1 1.12 0.00 0.00 12 4.67 2 1 2 30.73 61.46 0.9785 1.0444 261.10 2 1 2 77.5 0.6 0.55 0.00 0.00 24 4.46 1 0 5 31.16 62.32 0.9663 1.0711 267.77 1 0 5 112.3 0.9 -0.95 0.00 180.00 12 4.36 2 0 4 31.86 63.72 0.9473 1.1143 278.59 2 0 4 35.5 0.5 -0.54 0.00 180.00 12 4.23 3 0 0 32.40 64.81 0.9330 1.1487 287.18 3 0 0 68.1 1.1 1.07 0.00 0.00 6 4.12 3 0 1 33.00 66.00 0.9181 1.1865 296.62 3 0 1 0.0 0.0 0.00 0.00 0.00 12 4.02 2 1 3 33.73 67.45 0.9005 1.2331 308.27 2 1 3 185.1 0.9 0.91 0.00 0.00 24 3.90 3 0 2 34.75 69.50 0.8772 1.2997 324.92 3 0 2 114.7 1.0 -1.03 0.00 180.00 12 3.75 0 0 6 35.65 71.29 0.8580 1.3585 339.64 0 0 6 17.9 1.0 -1.02 0.00 180.00 2 3.62 2 0 5 37.08 74.16 0.8293 1.4540 363.49 2 0 5 73.3 0.9 0.86 0.00 0.00 12 3.45 1 0 6 37.56 75.11 0.8203 1.4862 371.54 1 0 6 23.7 0.5 0.49 0.00 0.00 12 3.40 3 0 3 37.59 75.18 0.8197 1.4884 372.09 3 0 3 0.0 0.0 0.00 0.00 0.00 12 3.39 2 1 4 37.72 75.44 0.8172 1.4973 374.31 2 1 4 46.8 0.5 -0.49 0.00 180.00 24 3.38 2 2 0 38.23 76.46 0.8080 1.5316 382.91 2 2 0 45.3 1.0 0.98 0.00 0.00 6 3.32 3 1 0 40.10 80.19 0.7763 1.6593 414.82 3 1 0 20.1 0.5 -0.47 0.00 180.00 12 3.15 2 2 2 40.43 80.87 0.7709 1.6826 420.65 2 2 2 78.9 0.9 -0.94 0.00 180.00 12 3.12 3 1 1 40.64 81.29 0.7676 1.6970 424.25 3 1 1 116.9 0.8 0.81 0.00 0.00 24 3.11 1 1 6 41.29 82.57 0.7578 1.7415 435.36 1 1 6 75.0 0.9 -0.93 0.00 180.00 12 3.06 3 0 4 41.45 82.89 0.7554 1.7525 438.13 3 0 4 74.3 0.9 0.92 0.00 0.00 12 3.04 3 1 2 42.28 84.56 0.7432 1.8102 452.56 3 1 2 35.4 0.5 0.46 0.00 0.00 24 2.99 2 1 5 42.66 85.32 0.7378 1.8369 459.22 2 1 5 103.9 0.8 -0.78 0.00 180.00 24 2.96 2 0 6 43.12 86.25 0.7315 1.8691 467.27 2 0 6 16.9 0.4 0.45 0.00 0.00 12 2.93 1 0 7 44.67 89.33 0.7113 1.9768 494.19 1 0 7 46.6 0.8 0.76 0.00 0.00 12 2.85 3 1 3 44.98 89.97 0.7073 1.9989 499.73 3 1 3 91.6 0.8 -0.75 0.00 180.00 24 2.83 4 0 0 45.60 91.21 0.6998 2.0422 510.55 4 0 0 7.4 0.4 -0.43 0.00 180.00 6 2.80 4 0 1 46.15 92.29 0.6934 2.0799 519.98 4 0 1 43.1 0.7 -0.74 0.00 180.00 12 2.78 3 0 5 46.32 92.64 0.6914 2.0922 523.04 3 0 5 0.0 0.0 0.00 0.00 0.00 12 2.77 2 2 4 46.94 93.88 0.6843 2.1354 533.86 2 2 4 55.3 0.8 0.84 0.00 0.00 12 2.74 4 0 2 47.77 95.54 0.6753 2.1931 548.28 4 0 2 13.3 0.4 0.41 0.00 0.00 12 2.71 2 1 6 48.62 97.24 0.6664 2.2520 563.00 2 1 6 25.5 0.4 0.41 0.00 0.00 24 2.69 3 1 4 48.78 97.56 0.6647 2.2631 565.77 3 1 4 25.4 0.4 -0.41 0.00 180.00 24 2.68 2 0 7 50.18 100.36 0.6510 2.3597 589.92 2 0 7 35.8 0.7 -0.69 0.00 180.00 12 2.65 4 0 3 50.50 101.01 0.6480 2.3818 595.45 4 0 3 35.3 0.7 0.68 0.00 0.00 12 2.64 0 0 8 50.99 101.98 0.6435 2.4152 603.80 0 0 8 7.7 0.8 0.78 0.00 0.00 2 2.63 3 2 0 51.14 102.27 0.6421 2.4251 606.27 3 2 0 11.5 0.4 -0.39 0.00 180.00 12 2.63 3 2 1 51.69 103.38 0.6372 2.4628 615.71 3 2 1 67.2 0.7 -0.67 0.00 180.00 24 2.62 3 0 6 52.35 104.69 0.6315 2.5073 626.82 3 0 6 43.7 0.8 -0.77 0.00 180.00 12 2.61 1 0 8 52.87 105.75 0.6271 2.5428 635.71 1 0 8 10.7 0.4 -0.38 0.00 180.00 12 2.61 3 2 2 53.37 106.74 0.6231 2.5760 644.01 3 2 2 21.0 0.4 0.38 0.00 0.00 24 2.60 3 1 5 53.77 107.54 0.6199 2.6027 650.68 3 1 5 62.2 0.6 0.65 0.00 0.00 24 2.60 4 0 4 54.42 108.84 0.6148 2.6460 661.49 4 0 4 10.1 0.4 -0.37 0.00 180.00 12 2.60 4 1 0 54.94 109.89 0.6108 2.6804 670.09 4 1 0 39.9 0.7 0.73 0.00 0.00 12 2.60 4 1 1 55.52 111.04 0.6066 2.7181 679.53 4 1 1 0.0 0.0 0.00 0.00 0.00 24 2.60 2 1 7 55.90 111.80 0.6038 2.7426 685.64 2 1 7 58.1 0.6 0.62 0.00 0.00 24 2.60 3 2 3 56.24 112.48 0.6014 2.7647 691.18 3 2 3 57.5 0.6 0.62 0.00 0.00 24 2.60 1 1 8 56.76 113.52 0.5978 2.7981 699.52 1 1 8 37.7 0.7 0.71 0.00 0.00 12 2.61 4 1 2 57.28 114.56 0.5943 2.8313 707.83 4 1 2 74.4 0.7 -0.71 0.00 180.00 24 2.61 2 2 6 58.21 116.43 0.5882 2.8902 722.54 2 2 6 36.3 0.7 -0.70 0.00 180.00 12 2.63 2 0 8 58.79 117.57 0.5846 2.9257 731.43 2 0 8 9.0 0.3 -0.34 0.00 180.00 12 2.64 4 0 5 59.76 119.53 0.5787 2.9856 746.40 4 0 5 26.3 0.6 -0.59 0.00 180.00 12 2.66 3 0 7 59.96 119.93 0.5776 2.9979 749.46 3 0 7 0.0 0.0 0.00 0.00 0.00 12 2.67 3 1 6 60.30 120.59 0.5756 3.0178 754.45 3 1 6 17.3 0.3 0.34 0.00 0.00 24 2.67 4 1 3 60.33 120.66 0.5754 3.0200 755.00 4 1 3 0.0 0.0 0.00 0.00 0.00 24 2.68 3 2 4 60.48 120.96 0.5746 3.0289 757.22 3 2 4 17.3 0.3 -0.34 0.00 180.00 24 2.68 1 0 9 63.16 126.31 0.5604 3.1844 796.09 1 0 9 24.9 0.6 -0.56 0.00 180.00 12 2.78 5 0 0 63.27 126.55 0.5598 3.1909 797.73 5 0 0 4.1 0.3 -0.32 0.00 180.00 6 2.79 5 0 1 63.95 127.90 0.5565 3.2286 807.16 5 0 1 24.7 0.6 0.55 0.00 0.00 12 2.82 4 1 4 64.97 129.95 0.5518 3.2842 821.04 4 1 4 65.3 0.6 0.63 0.00 0.00 24 2.88 2 1 8 65.43 130.87 0.5498 3.3086 827.16 2 1 8 16.3 0.3 -0.31 0.00 180.00 24 2.91 5 0 2 66.07 132.14 0.5470 3.3419 835.46 5 0 2 8.1 0.3 0.31 0.00 0.00 12 2.95 3 2 5 66.59 133.18 0.5449 3.3685 842.13 3 2 5 48.8 0.5 -0.53 0.00 180.00 24 2.99 4 0 6 67.23 134.46 0.5423 3.4007 850.18 4 0 6 8.1 0.3 0.31 0.00 0.00 12 3.04 3 3 0 68.16 136.31 0.5387 3.4462 861.55 3 3 0 16.3 0.6 0.61 0.00 0.00 6 3.12 3 1 7 69.48 138.96 0.5339 3.5084 877.10 3 1 7 49.5 0.5 -0.52 0.00 180.00 24 3.25 5 0 3 69.97 139.93 0.5322 3.5305 882.64 5 0 3 24.9 0.5 -0.51 0.00 180.00 12 3.31 3 0 8 70.72 141.44 0.5297 3.5639 890.98 3 0 8 33.5 0.6 0.59 0.00 0.00 12 3.40 2 0 9 70.80 141.59 0.5295 3.5673 891.82 2 0 9 25.2 0.5 0.51 0.00 0.00 12 3.41 4 2 0 70.95 141.90 0.5290 3.5738 893.45 4 2 0 8.4 0.3 -0.29 0.00 180.00 12 3.43 3 3 2 71.50 142.99 0.5273 3.5971 899.28 3 3 2 34.0 0.6 -0.58 0.00 180.00 12 3.50 4 2 1 71.84 143.69 0.5262 3.6116 902.89 4 2 1 51.4 0.5 0.50 0.00 0.00 24 3.55 4 1 5 72.14 144.28 0.5253 3.6238 905.95 4 1 5 0.0 0.0 0.00 0.00 0.00 24 3.60 4 2 2 74.79 149.59 0.5181 3.7248 931.19 4 2 2 18.6 0.3 0.28 0.00 0.00 24 4.09 0 0 10 76.24 152.48 0.5148 3.7737 943.43 0 0 10 6.6 0.6 -0.56 0.00 180.00 2 4.46 3 2 6 76.55 153.10 0.5141 3.7836 945.91 3 2 6 20.1 0.3 0.28 0.00 0.00 24 4.55 5 0 4 76.91 153.81 0.5133 3.7947 948.68 5 0 4 10.2 0.3 -0.28 0.00 180.00 12 4.65