Commit e45974a3 authored by eric pellegrini's avatar eric pellegrini
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repopulate MDANSE

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# TITLE *Aluminum-Al-[FM3-M] Miller, H.P.jr.;DuMond, J.W.M.[1942] at 298 K
# CELL 4.049320 4.049320 4.049320 90.000000 90.000000 90.000000
# SPCGRP F M 3 M CUBIC STRUCTURE
# ATOM AL 1 0.000000 0.000000 0.000000
# SCATTERING FACTOR COEFFICIENTS: AL F= 0.345 CM-12
# Reference: Physical Review (1940) 57, 198-206
#
# Physical parameters:
# sigma_coh 1.495 coherent scattering cross section (single atom) in [barn]
# sigma_inc 0.0082 incoherent scattering cross section (single atom)in [barn]
# sigma_abs 0.231 absorption scattering cross section (single atom) in [barn]
# density 2.70 in [g/cm^3]
# weight 26.98 in [g/mol] (single atom)
# multiplicity 4 in [atoms/unit cell]
# Vc 66.4 volume of unit cell in [A^3]
# v_sound 5100 in [m/s]
# v_sound_l 6420 velocity of longitudinal sound in [m/s]
# v_sound_t 3040 velocity of transversal sound in [m/s]
# T_m 933.5 melting temperature in [K]
# T_b 2792.2 boiling temperature in [K]
# At_number 13 atomic number Z
# lattice_a 4.04932 lattice parameter a in [Angs]
#
# Format parameters: Lazy format <http://icsd.ill.fr>
# 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 12.35 24.70 2.3379 0.1830 45.74 1 1 1 1000.0 1.3 1.32 0.00 0.00 8 22.38
2 0 0 14.30 28.59 2.0247 0.2439 60.99 2 0 0 550.0 1.3 1.30 0.00 0.00 6 16.92
2 2 0 20.44 40.88 1.4317 0.4879 121.97 2 2 0 503.5 1.2 1.22 0.00 0.00 12 8.75
3 1 1 24.18 48.35 1.2209 0.6709 167.71 3 1 1 686.4 1.2 1.17 0.00 0.00 24 6.54
2 2 2 25.32 50.65 1.1689 0.7318 182.96 2 2 2 205.3 1.1 1.15 0.00 0.00 8 6.05
4 0 0 29.60 59.20 1.0123 0.9758 243.95 4 0 0 106.3 1.1 1.08 0.00 0.00 6 4.71
3 3 1 32.56 65.13 0.9290 1.1587 289.69 3 3 1 337.1 1.0 1.03 0.00 0.00 24 4.10
4 2 0 33.52 67.04 0.9055 1.2197 304.93 4 2 0 314.0 1.0 1.02 0.00 0.00 24 3.93
4 2 2 37.22 74.45 0.8266 1.4637 365.92 4 2 2 242.5 1.0 0.96 0.00 0.00 24 3.43
5 1 1 39.91 79.82 0.7793 1.6466 411.66 5 1 1 204.2 0.9 0.91 0.00 0.00 24 3.17
3 3 3 39.91 79.82 0.7793 1.6466 411.66 3 3 3 68.1 0.9 0.91 0.00 0.00 8 3.17
4 4 0 44.31 88.61 0.7158 1.9516 487.89 4 4 0 79.3 0.8 0.85 0.00 0.00 12 2.86
5 3 1 46.93 93.86 0.6845 2.1345 533.63 5 3 1 277.3 0.8 0.81 0.00 0.00 48 2.74
4 4 2 47.81 95.61 0.6749 2.1955 548.88 4 4 2 132.9 0.8 0.80 0.00 0.00 24 2.71
6 0 0 47.81 95.61 0.6749 2.1955 548.88 6 0 0 33.2 0.8 0.80 0.00 0.00 6 2.71
6 2 0 51.35 102.69 0.6403 2.4395 609.87 6 2 0 113.9 0.7 0.75 0.00 0.00 24 2.63
5 3 3 54.07 108.13 0.6175 2.6224 655.61 5 3 3 102.9 0.7 0.72 0.00 0.00 24 2.60
6 2 2 54.99 109.98 0.6105 2.6834 670.85 6 2 2 99.8 0.7 0.71 0.00 0.00 24 2.60
4 4 4 58.81 117.63 0.5845 2.9274 731.84 4 4 4 29.9 0.7 0.66 0.00 0.00 8 2.64
5 5 1 61.86 123.72 0.5670 3.1103 777.58 5 5 1 84.6 0.6 0.63 0.00 0.00 24 2.73
7 1 1 61.86 123.72 0.5670 3.1103 777.58 7 1 1 84.6 0.6 0.63 0.00 0.00 24 2.73
6 4 0 62.92 125.85 0.5615 3.1713 792.83 6 4 0 83.4 0.6 0.62 0.00 0.00 24 2.77
6 4 2 67.52 135.04 0.5411 3.4153 853.82 6 4 2 163.1 0.6 0.59 0.00 0.00 48 3.06
5 5 3 71.52 143.05 0.5272 3.5982 899.56 5 5 3 85.2 0.6 0.56 0.00 0.00 24 3.51
7 3 1 71.52 143.05 0.5272 3.5982 899.56 7 3 1 170.5 0.6 0.56 0.00 0.00 48 3.51
8 0 0 81.05 162.10 0.5062 3.9032 975.79 8 0 0 34.4 0.5 0.52 0.00 0.00 6 6.59
# TITLE *-Nb-[IM3-M] Nadler, M.R.;Kempter, C.P.[1959]
# CELL 3.306810 3.306810 3.306810 90.000000 90.000000 90.000000
# SPCGRP I M 3 M CUBIC STRUCTURE
# ATOM NB 1 0.000000 0.000000 0.000000
# SCATTERING FACTOR COEFFICIENTS: NB F= 0.705 CM-12
# Reference: Analytical Chemistry (1959) 31, 1922-1923
#
# Physical parameters:
# sigma_coh 8.57 coherent scattering cross section (single atom) in [barn]
# sigma_inc 0.0024 incoherent scattering cross section (single atom) in [barn]
# sigma_abs 1.15 absorption scattering cross section (single atom) in [barn]
# density 7.87 in [g/cm^3]
# weight 92.90 in [g/mol] (single atom)
# multiplicity 2 in [atoms/unit cell]
# Vc 36.14 volume of unit cell in [A^3]
# v_sound 3480 in [m/s]
# T_m 2750 melting temperature in [K]
# T_b 5017 boiling temperature in [K]
# At_number 41 atomic number Z
# lattice_a 3.30681 lattice parameter a in [Angs]
#
# Format parameters: Lazy format <http://icsd.ill.fr>
# 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 12.35 24.69 2.3383 0.1829 45.72 1 1 0 1000.0 1.3 1.35 0.00 0.00 12 22.39
2 0 0 17.60 35.20 1.6534 0.3658 91.45 2 0 0 233.8 1.3 1.29 0.00 0.00 6 11.47
2 1 1 21.74 43.48 1.3500 0.5487 137.17 2 1 1 583.9 1.2 1.23 0.00 0.00 24 7.85
2 2 0 25.32 50.64 1.1691 0.7316 182.90 2 2 0 205.3 1.2 1.17 0.00 0.00 12 6.05
3 1 0 28.56 57.13 1.0457 0.9145 228.62 3 1 0 308.6 1.1 1.12 0.00 0.00 24 4.98
2 2 2 31.59 63.17 0.9546 1.0974 274.35 2 2 2 80.7 1.1 1.07 0.00 0.00 8 4.28
3 2 1 34.45 68.91 0.8838 1.2803 320.07 3 2 1 391.1 1.0 1.02 0.00 0.00 48 3.79
4 0 0 37.22 74.43 0.8267 1.4632 365.80 4 0 0 40.4 1.0 0.98 0.00 0.00 6 3.43
3 3 0 39.90 79.81 0.7794 1.6461 411.52 3 3 0 68.1 0.9 0.93 0.00 0.00 12 3.17
4 1 1 39.90 79.81 0.7794 1.6461 411.52 4 1 1 136.2 0.9 0.93 0.00 0.00 24 3.17
4 2 0 42.55 85.09 0.7394 1.8290 457.25 4 2 0 116.4 0.9 0.89 0.00 0.00 24 2.97
3 3 2 45.17 90.34 0.7050 2.0119 502.97 3 3 2 101.0 0.9 0.85 0.00 0.00 24 2.82
4 2 2 47.79 95.59 0.6750 2.1948 548.70 4 2 2 88.6 0.8 0.81 0.00 0.00 24 2.71
4 3 1 50.44 100.89 0.6485 2.3777 594.42 4 3 1 157.5 0.8 0.78 0.00 0.00 48 2.64
5 1 0 50.44 100.89 0.6485 2.3777 594.42 5 1 0 78.8 0.8 0.78 0.00 0.00 24 2.64
5 2 1 55.91 111.82 0.6037 2.7435 685.87 5 2 1 129.2 0.7 0.71 0.00 0.00 48 2.60
4 4 0 58.80 117.59 0.5846 2.9264 731.60 4 4 0 29.9 0.7 0.68 0.00 0.00 12 2.64
5 3 0 61.84 123.69 0.5671 3.1093 777.32 5 3 0 56.4 0.6 0.65 0.00 0.00 24 2.73
4 3 3 61.84 123.69 0.5671 3.1093 777.32 4 3 3 56.4 0.6 0.65 0.00 0.00 24 2.73
4 4 2 65.12 130.25 0.5511 3.2922 823.05 4 4 2 54.5 0.6 0.62 0.00 0.00 24 2.89
6 0 0 65.12 130.25 0.5511 3.2922 823.05 6 0 0 13.6 0.6 0.62 0.00 0.00 6 2.89
6 1 1 68.76 137.52 0.5364 3.4751 868.77 6 1 1 54.7 0.6 0.59 0.00 0.00 24 3.18
5 3 2 68.76 137.52 0.5364 3.4751 868.77 5 3 2 109.5 0.6 0.59 0.00 0.00 48 3.18
6 2 0 73.00 146.00 0.5229 3.6580 914.50 6 2 0 58.8 0.6 0.57 0.00 0.00 24 3.74
5 4 1 78.50 156.99 0.5103 3.8409 960.22 5 4 1 149.8 0.5 0.54 0.00 0.00 48 5.22
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