# TITLE *Quartz $-beta-SiO2-[P6422] Tucker, M.G.;Keen, D.A.;Dove,[2001] [Quartz-beta at 1020 K] # CELL 4.996500 4.996500 5.454300 90.000000 90.000000 120.000000 # SPCGRP P 6 42 2 HEXAGONAL STRUCTURE # ATOM SI 1 0.500000 0.000000 0.000000 # ATOM O 1 0.416900 0.208450 0.833300 # SCATTERING FACTOR COEFFICIENTS: SI F= 0.416 CM-12 ; O F= 0.581 CM-12 # Reference: # # Physical parameters: # sigma_coh 10.625 coherent scattering cross section for SiO2 in [barn] # sigma_inc 0.0056 incoherent scattering cross section for SiO2 in [barn] # sigma_abs 0.1714 absorption scattering cross section for SiO2 in [barn] # density 2.53 in [g/cm^3] # weight 60.08 in [g/mol] for SiO2 # multiplicity 3 in [SiO2/unit cell] # Vc 117.92 volume of unit cell in [A^3] # T_m 1140 melting temperature in [K] # T_b 2503 boiling temperature in [K] # lattice_a 4.9965 lattice parameter a in [Angs] # lattice_c 5.4543 lattice parameter c in [Angs] # lattice_cc 120 lattice angle gamma in [deg] # # Format parameters: Crystallographica format # column_j 4 multiplicity 'j' # column_d 5 d-spacing 'd' in [Angs] # column_F2 7 norm of scattering factor |F|^2 in [fm^2] # column_h 1 # column_k 2 # column_l 3 # # h k l Mult. d-space 2Theta F-squared 1 0 0 6 4.33879 20.4523 172.299 1 -1 0 6 4.33879 20.4523 172.299 0 1 0 6 4.33879 20.4523 172.299 0 -1 0 6 4.33879 20.4523 172.299 -1 1 0 6 4.33879 20.4523 172.299 -1 0 0 6 4.33879 20.4523 172.299 1 0 1 12 3.39927 26.1941 1142.95 1 0 -1 12 3.39927 26.1941 1142.95 -1 0 1 12 3.39927 26.1941 1142.95 1 -1 1 12 3.39927 26.1941 1142.95 1 -1 -1 12 3.39927 26.1941 1142.95 -1 1 1 12 3.39927 26.1941 1142.95 -1 1 -1 12 3.39927 26.1941 1142.95 -1 0 -1 12 3.39927 26.1941 1142.95 0 1 1 12 3.39927 26.1941 1142.95 0 1 -1 12 3.39927 26.1941 1142.95 0 -1 1 12 3.39927 26.1941 1142.95 0 -1 -1 12 3.39927 26.1941 1142.95 2 -1 0 6 2.505 35.8169 228.336 1 -2 0 6 2.505 35.8169 228.336 -1 2 0 6 2.505 35.8169 228.336 -2 1 0 6 2.505 35.8169 228.336 1 1 0 6 2.505 35.8169 228.336 -1 -1 0 6 2.505 35.8169 228.336 -1 1 2 12 2.31368 38.8927 36.6455 1 -1 -2 12 2.31368 38.8927 36.6455 0 1 2 12 2.31368 38.8927 36.6455 1 0 -2 12 2.31368 38.8927 36.6455 0 -1 -2 12 2.31368 38.8927 36.6454 1 -1 2 12 2.31368 38.8927 36.6454 -1 1 -2 12 2.31368 38.8927 36.6454 -1 0 2 12 2.31368 38.8927 36.6454 -1 0 -2 12 2.31368 38.8927 36.6454 0 -1 2 12 2.31368 38.8927 36.6454 0 1 -2 12 2.31368 38.8927 36.6454 1 0 2 12 2.31368 38.8927 36.6454 -1 2 -1 12 2.27753 39.5354 0.381085 1 -2 1 12 2.27753 39.5354 0.381085 1 1 1 12 2.27753 39.5354 0.381084 2 -1 -1 12 2.27753 39.5354 0.381084 -2 1 -1 12 2.27753 39.5354 0.381084 1 1 -1 12 2.27753 39.5354 0.381084 -1 2 1 12 2.27753 39.5354 0.381084 2 -1 1 12 2.27753 39.5354 0.381084 -2 1 1 12 2.27753 39.5354 0.381084 1 -2 -1 12 2.27753 39.5354 0.381083 -1 -1 1 12 2.27753 39.5354 0.381083 -1 -1 -1 12 2.27753 39.5354 0.381083 2 0 0 6 2.16939 41.5951 137.091 2 -2 0 6 2.16939 41.5951 137.091 0 2 0 6 2.16939 41.5951 137.091 0 -2 0 6 2.16939 41.5951 137.091 -2 2 0 6 2.16939 41.5951 137.091 -2 0 0 6 2.16939 41.5951 137.091 2 0 1 12 2.01659 44.9118 61.5559 2 0 -1 12 2.01659 44.9118 61.5559 -2 0 1 12 2.01659 44.9118 61.5559 -2 0 -1 12 2.01659 44.9118 61.5559 -2 2 -1 12 2.01659 44.9118 61.5559 2 -2 1 12 2.01659 44.9118 61.5559 2 -2 -1 12 2.01659 44.9118 61.5559 -2 2 1 12 2.01659 44.9118 61.5559 0 2 1 12 2.01659 44.9118 61.5559 0 2 -1 12 2.01659 44.9118 61.5559 0 -2 1 12 2.01659 44.9118 61.5559 0 -2 -1 12 2.01659 44.9118 61.5559 1 1 -2 12 1.84727 49.2885 664.483 1 1 2 12 1.84727 49.2885 664.483 -1 -1 2 12 1.84727 49.2885 664.483 -1 -1 -2 12 1.84727 49.2885 664.483 2 -1 -2 12 1.84727 49.2885 664.483 -2 1 2 12 1.84727 49.2885 664.483 2 -1 2 12 1.84727 49.2885 664.483 -2 1 -2 12 1.84727 49.2885 664.483 1 -2 2 12 1.84727 49.2885 664.482 1 -2 -2 12 1.84727 49.2885 664.482 -1 2 2 12 1.84727 49.2885 664.482 -1 2 -2 12 1.84727 49.2885 664.482 0 0 -3 2 1.82333 49.9796 0.544474 0 0 3 2 1.82333 49.9796 0.544474 2 0 2 12 1.69964 53.8987 37.5619 2 0 -2 12 1.69964 53.8987 37.5619 0 2 -2 12 1.69964 53.8987 37.5619 0 -2 -2 12 1.69964 53.8987 37.5619 -2 0 2 12 1.69964 53.8987 37.5619 -2 0 -2 12 1.69964 53.8987 37.5619 2 -2 -2 12 1.69964 53.8987 37.5619 -2 2 2 12 1.69964 53.8987 37.5619 2 -2 2 12 1.69964 53.8987 37.5619 0 2 2 12 1.69964 53.8987 37.5619 0 -2 2 12 1.69964 53.8987 37.5619 -2 2 -2 12 1.69964 53.8987 37.5619 1 0 3 12 1.68094 54.5478 27.338 1 0 -3 12 1.68094 54.5478 27.338 1 -1 -3 12 1.68094 54.5478 27.338 0 1 -3 12 1.68094 54.5478 27.338 0 -1 -3 12 1.68094 54.5478 27.338 -1 1 -3 12 1.68094 54.5478 27.338 -1 0 3 12 1.68094 54.5478 27.338 -1 0 -3 12 1.68094 54.5478 27.338 1 -1 3 12 1.68094 54.5478 27.338 0 1 3 12 1.68094 54.5478 27.338 0 -1 3 12 1.68094 54.5478 27.338 -1 1 3 12 1.68094 54.5478 27.338 2 1 0 12 1.63991 56.0309 8.79735 1 2 0 12 1.63991 56.0309 8.79735 -1 -2 0 12 1.63991 56.0309 8.79735 -2 -1 0 12 1.63991 56.0309 8.79735 3 -1 0 12 1.63991 56.0309 8.79735 1 -3 0 12 1.63991 56.0309 8.79735 -1 3 0 12 1.63991 56.0309 8.79735 -3 1 0 12 1.63991 56.0309 8.79735 3 -2 0 12 1.63991 56.0309 8.79735 2 -3 0 12 1.63991 56.0309 8.79735 -2 3 0 12 1.63991 56.0309 8.79735 -3 2 0 12 1.63991 56.0309 8.79735 3 -1 -1 12 1.57083 58.7291 189.103 1 2 -1 12 1.57083 58.7291 189.103 -3 2 1 12 1.57083 58.7291 189.103 -3 1 -1 12 1.57083 58.7291 189.103 2 -3 -1 12 1.57083 58.7291 189.103 -1 -2 -1 12 1.57083 58.7291 189.103 -2 3 -1 12 1.57083 58.7291 189.103 3 -2 1 12 1.57083 58.7291 189.103 2 1 1 12 1.57083 58.7291 189.103 1 -3 1 12 1.57083 58.7291 189.103 -1 3 1 12 1.57083 58.7291 189.103 -2 -1 1 12 1.57083 58.7291 189.103 3 -2 -1 12 1.57083 58.7291 184.845 -1 -2 1 12 1.57083 58.7291 184.845 2 -3 1 12 1.57083 58.7291 184.845 -2 3 1 12 1.57083 58.7291 184.845 -3 1 1 12 1.57083 58.7291 184.845 3 -1 1 12 1.57083 58.7291 184.845 1 2 1 12 1.57083 58.7291 184.845 -3 2 -1 12 1.57083 58.7291 184.845 2 1 -1 12 1.57083 58.7291 184.845 1 -3 -1 12 1.57083 58.7291 184.845 -1 3 -1 12 1.57083 58.7291 184.845 -2 -1 -1 12 1.57083 58.7291 184.845 1 1 -3 12 1.47417 63.0026 3.83789 -1 -1 -3 12 1.47417 63.0026 3.83789 1 -2 3 12 1.47417 63.0026 3.83789 -1 2 3 12 1.47417 63.0026 3.83789 1 -2 -3 12 1.47417 63.0026 3.83789 -1 2 -3 12 1.47417 63.0026 3.83789 -2 1 -3 12 1.47417 63.0026 3.83789 1 1 3 12 1.47417 63.0026 3.83789 -1 -1 3 12 1.47417 63.0026 3.83789 2 -1 -3 12 1.47417 63.0026 3.83789 2 -1 3 12 1.47417 63.0026 3.83789 -2 1 3 12 1.47417 63.0026 3.83789 3 0 0 6 1.44626 64.3627 113.624 3 -3 0 6 1.44626 64.3627 113.624 0 3 0 6 1.44626 64.3627 113.624 0 -3 0 6 1.44626 64.3627 113.624 -3 3 0 6 1.44626 64.3627 113.624 -3 0 0 6 1.44626 64.3627 113.624 2 1 2 12 1.40646 66.4152 68.3755 -2 -1 2 12 1.40646 66.4152 68.3755 1 2 -2 12 1.40646 66.4152 68.3754 -1 -2 -2 12 1.40646 66.4152 68.3754 2 1 -2 12 1.40646 66.4152 65.3189 1 2 2 12 1.40646 66.4152 65.3189 -1 -2 2 12 1.40646 66.4152 65.3189 -2 -1 -2 12 1.40646 66.4152 65.3189 3 -2 2 12 1.40646 66.4152 68.3754 1 -3 2 12 1.40646 66.4152 68.3754 -1 3 2 12 1.40646 66.4152 68.3754 -3 2 2 12 1.40646 66.4152 68.3754 3 -1 -2 12 1.40646 66.4152 68.3754 2 -3 -2 12 1.40646 66.4152 68.3754 -2 3 -2 12 1.40646 66.4152 68.3754 -3 1 -2 12 1.40646 66.4152 68.3754 3 -2 -2 12 1.40646 66.4152 65.3189 2 -3 2 12 1.40646 66.4152 65.3189 1 -3 -2 12 1.40646 66.4152 65.3189 -1 3 -2 12 1.40646 66.4152 65.3189 -2 3 2 12 1.40646 66.4152 65.3189 -3 2 -2 12 1.40646 66.4152 65.3189 3 -1 2 12 1.40646 66.4152 65.3189 -3 1 2 12 1.40646 66.4152 65.3189 3 0 -1 12 1.39821 66.8579 18.3105 0 3 1 12 1.39821 66.8579 18.3105 -3 0 1 12 1.39821 66.8579 18.3105 0 -3 -1 12 1.39821 66.8579 18.3105 -3 0 -1 12 1.39821 66.8579 18.3105 0 -3 1 12 1.39821 66.8579 18.3105 3 0 1 12 1.39821 66.8579 18.3105 0 3 -1 12 1.39821 66.8579 18.3105 3 -3 1 12 1.39821 66.8579 18.3105 3 -3 -1 12 1.39821 66.8579 18.3105 -3 3 1 12 1.39821 66.8579 18.3105 -3 3 -1 12 1.39821 66.8579 18.3105 2 0 -3 12 1.3958 66.9886 391.578 2 -2 -3 12 1.3958 66.9886 391.578 -2 2 -3 12 1.3958 66.9886 391.578 2 0 3 12 1.3958 66.9886 391.578 2 -2 3 12 1.3958 66.9886 391.578 0 2 3 12 1.3958 66.9886 391.578 0 2 -3 12 1.3958 66.9886 391.578 0 -2 3 12 1.3958 66.9886 391.578 0 -2 -3 12 1.3958 66.9886 391.578 -2 2 3 12 1.3958 66.9886 391.578 -2 0 3 12 1.3958 66.9886 391.578 -2 0 -3 12 1.3958 66.9886 391.578 1 0 -4 12 1.30425 72.398 20.6829 -1 0 4 12 1.30425 72.398 20.6829 1 0 4 12 1.30425 72.398 20.6829 1 -1 -4 12 1.30425 72.398 20.6829 0 1 4 12 1.30425 72.398 20.6829 0 -1 4 12 1.30425 72.398 20.6829 -1 1 4 12 1.30425 72.398 20.6829 -1 0 -4 12 1.30425 72.398 20.6829 1 -1 4 12 1.30425 72.398 20.6829 -1 1 -4 12 1.30425 72.398 20.6829 0 1 -4 12 1.30425 72.398 20.6829 0 -1 -4 12 1.30425 72.398 20.6829 0 3 2 12 1.27851 74.0956 157.63 0 -3 -2 12 1.27851 74.0956 157.63 0 -3 2 12 1.27851 74.0956 157.63 0 3 -2 12 1.27851 74.0956 157.63 3 0 2 12 1.27851 74.0956 157.63 -3 0 -2 12 1.27851 74.0956 157.63 3 0 -2 12 1.27851 74.0956 157.63 -3 0 2 12 1.27851 74.0956 157.63 -3 3 -2 12 1.27851 74.0956 157.63 3 -3 2 12 1.27851 74.0956 157.63 3 -3 -2 12 1.27851 74.0956 157.63 -3 3 2 12 1.27851 74.0956 157.63 4 -2 0 6 1.2525 75.903 320.949 2 2 0 6 1.2525 75.903 320.949 2 -4 0 6 1.2525 75.903 320.949 -2 4 0 6 1.2525 75.903 320.949 -2 -2 0 6 1.2525 75.903 320.949 -4 2 0 6 1.2525 75.903 320.949 2 2 1 12 1.2209 78.2347 3.23185 -2 -2 -1 12 1.2209 78.2347 3.23185 2 2 -1 12 1.2209 78.2347 3.23185 -2 -2 1 12 1.2209 78.2347 3.23185 2 -4 1 12 1.2209 78.2347 3.23185 -2 4 -1 12 1.2209 78.2347 3.23185 2 -4 -1 12 1.2209 78.2347 3.23185 -2 4 1 12 1.2209 78.2347 3.23185 4 -2 -1 12 1.2209 78.2347 3.23185 -4 2 1 12 1.2209 78.2347 3.23185 4 -2 1 12 1.2209 78.2347 3.23185 -4 2 -1 12 1.2209 78.2347 3.23185 3 -1 3 12 1.2193 78.3575 73.2901 3 -1 -3 12 1.2193 78.3575 73.2901 3 -2 3 12 1.2193 78.3575 73.2901 3 -2 -3 12 1.2193 78.3575 73.2901 2 1 3 12 1.2193 78.3575 73.2901 2 1 -3 12 1.2193 78.3575 73.2901 2 -3 3 12 1.2193 78.3575 73.2901 2 -3 -3 12 1.2193 78.3575 73.2901 1 2 3 12 1.2193 78.3575 73.2901 1 2 -3 12 1.2193 78.3575 73.2901 1 -3 3 12 1.2193 78.3575 73.2901 1 -3 -3 12 1.2193 78.3575 73.2901 -1 3 3 12 1.2193 78.3575 73.2901 -1 3 -3 12 1.2193 78.3575 73.2901 -1 -2 3 12 1.2193 78.3575 73.2901 -1 -2 -3 12 1.2193 78.3575 73.2901 -2 3 3 12 1.2193 78.3575 73.2901 -2 3 -3 12 1.2193 78.3575 73.2901 -2 -1 3 12 1.2193 78.3575 73.2901 -2 -1 -3 12 1.2193 78.3575 73.2901 -3 2 3 12 1.2193 78.3575 73.2901 -3 2 -3 12 1.2193 78.3575 73.2901 -3 1 3 12 1.2193 78.3575 73.2901 -3 1 -3 12 1.2193 78.3575 73.2901 3 1 0 12 1.20336 79.5995 27.2992 1 3 0 12 1.20336 79.5995 27.2992 -1 -3 0 12 1.20336 79.5995 27.2992 -3 -1 0 12 1.20336 79.5995 27.2992 1 -4 0 12 1.20336 79.5995 27.2992 -1 4 0 12 1.20336 79.5995 27.2992 4 -1 0 12 1.20336 79.5995 27.2992 4 -3 0 12 1.20336 79.5995 27.2992 3 -4 0 12 1.20336 79.5995 27.2992 -3 4 0 12 1.20336 79.5995 27.2992 -4 3 0 12 1.20336 79.5995 27.2992 -4 1 0 12 1.20336 79.5995 27.2992 1 -2 4 12 1.20029 79.8439 163.285 1 -2 -4 12 1.20029 79.8439 163.285 -1 2 4 12 1.20029 79.8439 163.285 -1 2 -4 12 1.20029 79.8439 163.285 2 -1 -4 12 1.20029 79.8439 163.285 -1 -1 -4 12 1.20029 79.8439 163.285 2 -1 4 12 1.20029 79.8439 163.285 1 1 4 12 1.20029 79.8439 163.285 -1 -1 4 12 1.20029 79.8439 163.285 -2 1 4 12 1.20029 79.8439 163.285 1 1 -4 12 1.20029 79.8439 163.285 -2 1 -4 12 1.20029 79.8439 163.285 -3 4 -1 12 1.17526 81.902 112.148 4 -3 1 12 1.17526 81.902 112.148 3 1 1 12 1.17526 81.902 112.148 3 -4 -1 12 1.17526 81.902 112.148 1 3 -1 12 1.17526 81.902 112.148 1 -4 1 12 1.17526 81.902 112.148 -1 -3 -1 12 1.17526 81.902 112.148 -3 -1 1 12 1.17526 81.902 112.148 -4 3 1 12 1.17526 81.902 112.148 -1 4 1 12 1.17526 81.902 112.148 4 -1 -1 12 1.17526 81.902 112.148 -4 1 -1 12 1.17526 81.902 112.148 -3 4 1 12 1.17526 81.902 108.099 4 -3 -1 12 1.17526 81.902 108.099 -1 -3 1 12 1.17526 81.902 108.099 -3 -1 -1 12 1.17526 81.902 108.099 -4 3 -1 12 1.17526 81.902 108.099 4 -1 1 12 1.17526 81.902 108.099 3 1 -1 12 1.17526 81.902 108.099 3 -4 1 12 1.17526 81.902 108.099 1 -4 -1 12 1.17526 81.902 108.099 -1 4 -1 12 1.17526 81.902 108.099 -4 1 1 12 1.17526 81.902 108.099 1 3 1 12 1.17526 81.902 108.099 0 2 4 12 1.15684 83.4948 7.51138 0 -2 4 12 1.15684 83.4948 7.51138 2 -2 4 12 1.15684 83.4948 7.51138 2 -2 -4 12 1.15684 83.4948 7.51138 0 2 -4 12 1.15684 83.4948 7.51138 0 -2 -4 12 1.15684 83.4948 7.51138 -2 2 -4 12 1.15684 83.4948 7.51138 -2 2 4 12 1.15684 83.4948 7.51138 2 0 -4 12 1.15684 83.4948 7.51138 -2 0 4 12 1.15684 83.4948 7.51137 -2 0 -4 12 1.15684 83.4948 7.51137 2 0 4 12 1.15684 83.4948 7.51137 2 -4 -2 12 1.13877 85.1284 2.26754 -2 4 2 12 1.13877 85.1284 2.26754 2 -4 2 12 1.13877 85.1284 2.26754 -2 4 -2 12 1.13877 85.1284 2.26754 4 -2 2 12 1.13877 85.1284 2.26754 4 -2 -2 12 1.13877 85.1284 2.26754 -4 2 2 12 1.13877 85.1284 2.26754 -4 2 -2 12 1.13877 85.1284 2.26754 2 2 -2 12 1.13877 85.1284 2.26754 2 2 2 12 1.13877 85.1284 2.26754 -2 -2 2 12 1.13877 85.1284 2.26754 -2 -2 -2 12 1.13877 85.1284 2.26754 3 -3 3 12 1.13309 85.6567 0.016342 -3 3 3 12 1.13309 85.6567 0.016342 -3 0 -3 12 1.13309 85.6567 0.016342 3 0 -3 12 1.13309 85.6567 0.016342 0 3 -3 12 1.13309 85.6567 0.0163419 0 -3 -3 12 1.13309 85.6567 0.0163419 0 3 3 12 1.13309 85.6567 0.0163419 0 -3 3 12 1.13309 85.6567 0.0163419 -3 3 -3 12 1.13309 85.6567 0.0163419 -3 0 3 12 1.13309 85.6567 0.0163419 3 0 3 12 1.13309 85.6567 0.0163419 3 -3 -3 12 1.13309 85.6567 0.0163418 4 -3 2 12 1.10146 88.7458 29.7171 1 3 -2 12 1.10146 88.7458 29.7171 3 -4 -2 12 1.10146 88.7458 29.7171 -1 4 2 12 1.10146 88.7458 29.7171 -4 3 2 12 1.10146 88.7458 29.7171 4 -1 -2 12 1.10146 88.7458 29.7171 -1 -3 -2 12 1.10146 88.7458 29.7171 -3 4 -2 12 1.10146 88.7458 29.7171 -4 1 -2 12 1.10146 88.7458 29.7171 3 1 2 12 1.10146 88.7458 29.7171 -3 -1 2 12 1.10146 88.7458 29.7171 1 -4 2 12 1.10146 88.7458 29.7171 -4 3 -2 12 1.10146 88.7458 26.6619 1 3 2 12 1.10146 88.7458 26.6619 -1 -3 2 12 1.10146 88.7458 26.6619 1 -4 -2 12 1.10146 88.7458 26.6619 -1 4 -2 12 1.10146 88.7458 26.6619 -3 4 2 12 1.10146 88.7458 26.6619 4 -3 -2 12 1.10146 88.7458 26.6619 -4 1 2 12 1.10146 88.7458 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