# TITLE *-Mo-[IM3-M] Waseda, Y.;Hirata, K.;Ohtani, M.[1975] # CELL 3.147000 3.147000 3.147000 90.000000 90.000000 90.000000 # SPCGRP I M 3 M # ATOM MO 1 0.000000 0.000000 0.000000 1.000000 1.000000 # SCATTERING FACTOR COEFFICIENTS: MO F= 0.672 CM-12 # # Physical parameters: # sigma_coh 5.67 coherent scattering cross section in [barn] # sigma_inc 0.04 incoherent scattering cross section in [barn] # sigma_abs 2.48 absorption scattering cross section in [barn] # density 10.28 in [g/cm^3] # weight 95.94 in [g/mol] # multiplicity 2 in [atoms/unit cell] # Vc 31.17 volume of unit cell in [A^3] # T_m 2896 melting temperature in [K] # T_b 4912 boiling temperature in [K] # At_number 42 atomic number Z # lattice_a 3.14700 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 12.98 25.97 2.2253 0.2019 50.49 1 1 0 1000.0 1.3 1.28 0.00 0.00 12 20.33 2 0 0 18.53 37.06 1.5735 0.4039 100.97 2 0 0 232.2 1.2 1.21 0.00 0.00 6 10.44 2 1 1 22.90 45.81 1.2848 0.6058 151.46 2 1 1 576.3 1.2 1.16 0.00 0.00 24 7.17 2 2 0 26.70 53.41 1.1126 0.8078 201.95 2 2 0 201.4 1.1 1.10 0.00 0.00 12 5.54 3 1 0 30.16 60.32 0.9952 1.0097 252.43 3 1 0 301.0 1.0 1.04 0.00 0.00 24 4.58 2 2 2 33.39 66.79 0.9085 1.2117 302.92 2 2 2 78.3 1.0 0.99 0.00 0.00 8 3.95 3 2 1 36.48 72.95 0.8411 1.4136 353.41 3 2 1 377.8 0.9 0.94 0.00 0.00 48 3.52 4 0 0 39.46 78.92 0.7868 1.6156 403.89 4 0 0 38.9 0.9 0.90 0.00 0.00 6 3.21 3 3 0 42.38 84.77 0.7418 1.8175 454.38 3 3 0 65.3 0.9 0.85 0.00 0.00 12 2.98 4 1 1 42.38 84.77 0.7418 1.8175 454.38 4 1 1 130.7 0.9 0.85 0.00 0.00 24 2.98 4 2 0 45.28 90.56 0.7037 2.0195 504.87 4 2 0 111.6 0.8 0.81 0.00 0.00 24 2.81 3 3 2 48.18 96.36 0.6709 2.2214 555.35 3 3 2 96.8 0.8 0.77 0.00 0.00 24 2.70 4 2 2 51.11 102.22 0.6424 2.4234 605.84 4 2 2 85.2 0.7 0.73 0.00 0.00 24 2.63 4 3 1 54.11 108.22 0.6172 2.6253 656.33 4 3 1 152.3 0.7 0.70 0.00 0.00 48 2.60 5 1 0 54.11 108.22 0.6172 2.6253 656.33 5 1 0 76.1 0.7 0.70 0.00 0.00 24 2.60 5 2 1 60.49 120.97 0.5746 3.0292 757.30 5 2 1 128.3 0.6 0.63 0.00 0.00 48 2.68 4 4 0 64.00 127.99 0.5563 3.2311 807.79 4 4 0 30.5 0.6 0.60 0.00 0.00 12 2.82 5 3 0 67.89 135.77 0.5397 3.4331 858.27 5 3 0 60.5 0.6 0.57 0.00 0.00 24 3.09 4 3 3 67.89 135.77 0.5397 3.4331 858.27 4 3 3 60.5 0.6 0.57 0.00 0.00 24 3.09 4 4 2 72.42 144.84 0.5245 3.6350 908.76 4 4 2 64.4 0.5 0.54 0.00 0.00 24 3.64 6 0 0 72.42 144.84 0.5245 3.6350 908.76 6 0 0 16.1 0.5 0.54 0.00 0.00 6 3.64 6 1 1 78.35 156.71 0.5105 3.8370 959.25 6 1 1 82.5 0.5 0.51 0.00 0.00 24 5.16 5 3 2 78.35 156.71 0.5105 3.8370 959.25 5 3 2 165.1 0.5 0.51 0.00 0.00 48 5.16