# TITLE *-Si-[FD3-MS] Toebbens, D.M.;Stuesser, N.;Knorr, K.;Mayer[2001] # CELL 5.430530 5.430530 5.430530 90.000000 90.000000 90.000000 # SPCGRP F D 3 M CUBIC STRUCTURE # ATOM SI 1 0.000000 0.000000 0.000000 0.540000 # SCATTERING FACTOR COEFFICIENTS: SI F= 0.416 CM-12 # Reference: Materials Science Forum (2001) 378, 288-293 # # Physical parameters: # sigma_coh 2.163 coherent scattering cross section in [barn] # sigma_inc 0.004 incoherent scattering cross section in [barn] # sigma_abs 0.171 absorption scattering cross section in [barn] # density 2.33 in [g/cm^3] # weight 28.08 in [g/mol] # multiplicity 8 in [atoms/unit cell] # Vc 160.15 volume of unit cell in [A^3] # v_sound 2200 in [m/s] # T_m 1687 melting temperature in [K] # T_b 3173 boiling temperature in [K] # At_number 14 atomic number Z # lattice_a 5.43053 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 1 9.18 18.35 3.1353 0.1017 25.43 1 1 1 1000.0 3.3 -3.28 0.00 180.00 8 39.83 2 2 0 15.09 30.19 1.9200 0.2713 67.82 2 2 0 0.0 0.0 0.00 0.00 0.00 12 15.27 3 1 1 17.78 35.56 1.6374 0.3730 93.25 3 1 1 788.3 3.2 3.16 0.00 0.00 24 11.26 2 2 2 18.60 37.20 1.5677 0.4069 101.73 2 2 2 959.2 6.3 6.30 0.00 0.00 8 10.37 4 0 0 21.61 43.22 1.3576 0.5425 135.64 4 0 0 530.3 6.2 6.19 0.00 0.00 6 7.93 3 3 1 23.66 47.32 1.2458 0.6443 161.07 3 3 1 441.0 3.1 3.05 0.00 0.00 24 6.78 4 2 2 26.81 53.62 1.1085 0.8138 203.45 4 2 2 0.0 0.0 0.00 0.00 0.00 24 5.51 5 1 1 28.58 57.16 1.0451 0.9155 228.89 5 1 1 300.8 2.9 -2.94 0.00 180.00 24 4.98 3 3 3 28.58 57.16 1.0451 0.9155 228.89 3 3 3 100.3 2.9 -2.94 0.00 180.00 8 4.98 4 4 0 31.39 62.78 0.9600 1.0851 271.27 4 4 0 498.8 5.7 5.75 0.00 0.00 12 4.32 5 3 1 33.00 66.01 0.9179 1.1868 296.70 5 3 1 451.7 2.8 2.84 0.00 0.00 48 4.02 4 4 2 33.53 67.07 0.9051 1.2207 305.18 4 4 2 0.0 0.0 0.00 0.00 0.00 24 3.93 6 2 0 35.61 71.23 0.8586 1.3564 339.09 6 2 0 0.0 0.0 0.00 0.00 0.00 24 3.63 5 3 3 37.14 74.28 0.8281 1.4581 364.52 5 3 3 179.7 2.7 2.73 0.00 0.00 24 3.44 6 2 2 37.64 75.29 0.8187 1.4920 373.00 6 2 2 700.8 5.4 5.44 0.00 0.00 24 3.39 4 4 4 39.63 79.27 0.7838 1.6276 406.91 4 4 4 212.3 5.3 5.34 0.00 0.00 8 3.19 5 5 1 41.11 82.22 0.7604 1.7294 432.34 5 5 1 149.0 2.6 -2.64 0.00 180.00 24 3.07 7 1 1 41.11 82.22 0.7604 1.7294 432.34 7 1 1 149.0 2.6 2.64 0.00 0.00 24 3.07 6 4 2 43.55 87.10 0.7257 1.8989 474.73 6 4 2 0.0 0.0 0.00 0.00 0.00 48 2.91 5 5 3 45.01 90.02 0.7070 2.0006 500.16 5 5 3 127.6 2.5 2.54 0.00 0.00 24 2.83 7 3 1 45.01 90.02 0.7070 2.0006 500.16 7 3 1 255.1 2.5 2.54 0.00 0.00 48 2.83 8 0 0 47.44 94.88 0.6788 2.1702 542.54 8 0 0 117.4 5.0 4.97 0.00 0.00 6 2.73 7 3 3 48.91 97.81 0.6634 2.2719 567.98 7 3 3 112.3 2.4 -2.45 0.00 180.00 24 2.68 6 4 4 49.40 98.80 0.6585 2.3058 576.45 6 4 4 0.0 0.0 0.00 0.00 0.00 24 2.67 6 6 0 51.38 102.75 0.6400 2.4415 610.36 6 6 0 0.0 0.0 0.00 0.00 0.00 12 2.62 8 2 2 51.38 102.75 0.6400 2.4415 610.36 8 2 2 0.0 0.0 0.00 0.00 0.00 24 2.62 7 5 1 52.88 105.76 0.6271 2.5432 635.79 7 5 1 203.1 2.4 2.36 0.00 0.00 48 2.61 5 5 5 52.88 105.76 0.6271 2.5432 635.79 5 5 5 33.8 2.4 -2.36 0.00 180.00 8 2.61 6 6 2 53.39 106.77 0.6229 2.5771 644.27 6 6 2 401.9 4.7 4.70 0.00 0.00 24 2.60 8 4 0 55.44 110.88 0.6072 2.7127 678.18 8 4 0 386.9 4.6 4.61 0.00 0.00 24 2.60 7 5 3 57.02 114.03 0.5961 2.8145 703.61 7 5 3 189.1 2.3 2.28 0.00 0.00 48 2.61 9 1 1 57.02 114.03 0.5961 2.8145 703.61 9 1 1 94.5 2.3 -2.28 0.00 180.00 24 2.61 8 4 2 57.55 115.10 0.5925 2.8484 712.09 8 4 2 0.0 0.0 0.00 0.00 0.00 48 2.62 6 6 4 59.74 119.47 0.5789 2.9840 746.00 6 6 4 0.0 0.0 0.00 0.00 0.00 24 2.66 9 3 1 61.44 122.88 0.5693 3.0857 771.43 9 3 1 182.5 2.2 2.19 0.00 0.00 48 2.71 8 4 4 64.44 128.88 0.5543 3.2553 813.82 8 4 4 366.2 4.3 4.29 0.00 0.00 24 2.85 9 3 3 66.36 132.73 0.5458 3.3570 839.25 9 3 3 92.9 2.1 2.12 0.00 0.00 24 2.97 7 7 1 66.36 132.73 0.5458 3.3570 839.25 7 7 1 92.9 2.1 2.12 0.00 0.00 24 2.97 7 5 5 66.36 132.73 0.5458 3.3570 839.25 7 5 5 92.9 2.1 2.12 0.00 0.00 24 2.97 10 2 0 69.88 139.75 0.5325 3.5265 881.64 10 2 0 0.0 0.0 0.00 0.00 0.00 24 3.30 8 6 2 69.88 139.75 0.5325 3.5265 881.64 8 6 2 0.0 0.0 0.00 0.00 0.00 48 3.30 9 5 1 72.25 144.50 0.5250 3.6283 907.07 9 5 1 210.2 2.0 -2.04 0.00 180.00 48 3.62 7 7 3 72.25 144.50 0.5250 3.6283 907.07 7 7 3 105.1 2.0 -2.04 0.00 180.00 24 3.62 10 2 2 73.11 146.21 0.5226 3.6622 915.54 10 2 2 433.0 4.1 4.06 0.00 0.00 24 3.76 6 6 6 73.11 146.21 0.5226 3.6622 915.54 6 6 6 144.3 4.1 4.06 0.00 0.00 8 3.76