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# TITLE *Graphite 2H-C-[P63/MMC] Trucano, P.;Chen, R.[1975] [graphite 2H]
# CELL 2.464000 2.464000 6.711000 90.000000 90.000000 120.000000
# SPCGRP P 63/M M C HEXAGONAL STRUCTURE
# ATOM C 1 0.000000 0.000000 0.250000
# ATOM C 2 0.333300 0.666700 0.250000
# SCATTERING FACTOR COEFFICIENTS: C F= 0.665 CM-12
# Reference: Nature (1975) 258, 136-137
#
# Physical parameters:
# sigma_coh 5.551 coherent scattering cross section (single atom) in [barn]
# sigma_inc 0.001 incoherent scattering cross section (single atom) in [barn]
# sigma_abs 0.0035 absorption scattering cross section (single atom) in [barn]
# density 2.267 in [g/cm^3]
# weight 12.01 in [g/mol] (single atom)
# multiplicity 4 in [atoms/unit cell]
# Vc 35.29 volume of unit cell in [A^3]
# v_sound 18350 in [m/s]
# T_m 3800 melting temperature in [K]
# T_b 4300 boiling temperature in [K]
# At_number 6 atomic number Z
# lattice_a 2.464 lattice parameter a in [Angs]
# lattice_c 6.711 lattice parameter c in [Angs]
# lattice_cc 120 lattice angle gamma in [deg]
#
# 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
0 0 2 8.57 17.14 3.3555 0.0888 22.20 0 0 2 1000.0 2.6 -2.60 0.00 180.00 2 45.55
1 0 0 13.55 27.10 2.1339 0.2196 54.90 1 0 0 72.2 0.6 0.63 0.00 0.00 6 18.74
1 0 1 14.23 28.47 2.0336 0.2418 60.45 1 0 1 390.5 1.1 -1.08 0.00 180.00 12 17.07
1 0 2 16.12 32.24 1.8006 0.3084 77.11 1 0 2 99.6 0.6 -0.62 0.00 180.00 12 13.50
0 0 4 17.34 34.68 1.6777 0.3553 88.81 0 0 4 226.7 2.4 2.43 0.00 0.00 2 11.80
1 0 3 18.89 37.79 1.5441 0.4194 104.86 1 0 3 211.0 1.0 1.04 0.00 0.00 12 10.08
1 0 4 22.28 44.56 1.3189 0.5749 143.72 1 0 4 48.6 0.6 0.58 0.00 0.00 12 7.52
1 1 0 23.94 47.89 1.2320 0.6588 164.71 1 1 0 329.0 2.3 2.26 0.00 0.00 6 6.64
1 1 2 25.62 51.23 1.1565 0.7477 186.91 1 1 2 562.2 2.2 -2.21 0.00 180.00 12 5.93
1 0 5 26.11 52.22 1.1361 0.7747 193.68 1 0 5 100.8 0.9 -0.95 0.00 180.00 12 5.75
0 0 6 26.55 53.11 1.1185 0.7993 199.83 0 0 6 86.1 2.2 -2.18 0.00 180.00 2 5.59
2 0 0 27.95 55.89 1.0669 0.8785 219.61 2 0 0 14.3 0.5 0.53 0.00 0.00 6 5.15
2 0 1 28.33 56.66 1.0537 0.9007 225.16 2 0 1 83.0 0.9 0.92 0.00 0.00 12 5.05
2 0 2 29.46 58.91 1.0168 0.9673 241.82 2 0 2 25.2 0.5 -0.52 0.00 180.00 12 4.75
1 1 4 30.23 60.47 0.9930 1.0141 253.52 1 1 4 378.7 2.1 2.06 0.00 0.00 12 4.57
1 0 6 30.31 60.62 0.9907 1.0189 254.74 1 0 6 23.5 0.5 -0.52 0.00 180.00 12 4.55
2 0 3 31.28 62.56 0.9630 1.0783 269.57 2 0 3 65.4 0.9 -0.88 0.00 180.00 12 4.34
2 0 4 33.74 67.47 0.9003 1.2337 308.43 2 0 4 18.1 0.5 0.49 0.00 0.00 12 3.90
1 0 7 34.87 69.74 0.8745 1.3076 326.90 1 0 7 50.1 0.8 0.83 0.00 0.00 12 3.73
0 0 8 36.59 73.17 0.8389 1.4210 355.26 0 0 8 39.5 1.9 1.86 0.00 0.00 2 3.51
2 0 5 36.77 73.55 0.8352 1.4335 358.39 2 0 5 43.9 0.8 0.80 0.00 0.00 12 3.48
1 1 6 37.14 74.28 0.8281 1.4582 364.54 1 1 6 228.6 1.8 -1.85 0.00 180.00 12 3.44
2 1 0 38.31 76.62 0.8065 1.5373 384.32 2 1 0 13.2 0.5 0.45 0.00 0.00 12 3.32
2 1 1 38.64 77.28 0.8008 1.5595 389.87 2 1 1 77.8 0.8 -0.78 0.00 180.00 24 3.28
2 1 2 39.61 79.23 0.7842 1.6261 406.53 2 1 2 24.4 0.4 -0.44 0.00 180.00 24 3.19
1 0 8 39.82 79.65 0.7807 1.6406 410.16 1 0 8 12.0 0.4 0.44 0.00 0.00 12 3.17
2 0 6 40.36 80.73 0.7720 1.6778 419.45 2 0 6 11.6 0.4 -0.44 0.00 180.00 12 3.13
2 1 3 41.22 82.45 0.7587 1.7371 434.28 2 1 3 66.3 0.7 0.75 0.00 0.00 24 3.06
2 1 4 43.46 86.92 0.7269 1.8925 473.14 2 1 4 19.5 0.4 0.41 0.00 0.00 24 2.91
2 0 7 44.52 89.04 0.7131 1.9664 491.61 2 0 7 27.6 0.7 -0.70 0.00 180.00 12 2.85
3 0 0 44.66 89.33 0.7113 1.9765 494.13 3 0 0 72.9 1.6 1.62 0.00 0.00 6 2.85
3 0 1 44.98 89.96 0.7073 1.9987 499.68 3 0 1 0.0 0.0 0.00 0.00 0.00 12 2.83
1 0 9 45.26 90.52 0.7039 2.0181 504.53 1 0 9 26.5 0.7 -0.70 0.00 180.00 12 2.82
3 0 2 45.94 91.87 0.6958 2.0653 516.33 3 0 2 136.6 1.6 -1.59 0.00 180.00 12 2.78
1 1 8 46.14 92.29 0.6934 2.0799 519.97 1 1 8 135.1 1.6 1.58 0.00 0.00 12 2.78
2 1 5 46.32 92.65 0.6913 2.0924 523.10 2 1 5 50.2 0.7 -0.68 0.00 180.00 24 2.77
3 0 3 47.53 95.06 0.6779 2.1763 544.09 3 0 3 0.0 0.0 0.00 0.00 0.00 12 2.72
0 0 10 48.16 96.33 0.6711 2.2204 555.09 0 0 10 20.4 1.5 -1.53 0.00 180.00 2 2.70
2 0 8 49.31 98.61 0.6595 2.2995 574.87 2 0 8 7.3 0.4 0.37 0.00 0.00 12 2.67
3 0 4 49.77 99.55 0.6549 2.3318 582.94 3 0 4 114.0 1.5 1.48 0.00 0.00 12 2.66
2 1 6 49.84 99.69 0.6542 2.3366 584.16 2 1 6 14.2 0.4 -0.37 0.00 180.00 24 2.65
1 0 10 51.35 102.71 0.6402 2.4400 610.00 1 0 10 6.7 0.4 -0.36 0.00 180.00 12 2.63
3 0 5 52.71 105.41 0.6285 2.5316 632.90 3 0 5 0.0 0.0 0.00 0.00 0.00 12 2.61
2 1 7 54.11 108.22 0.6172 2.6253 656.32 2 1 7 36.1 0.6 0.60 0.00 0.00 24 2.60
2 2 0 54.26 108.52 0.6160 2.6354 658.84 2 2 0 47.9 1.4 1.38 0.00 0.00 6 2.60
2 0 9 54.89 109.78 0.6112 2.6770 669.24 2 0 9 17.6 0.6 0.59 0.00 0.00 12 2.60
2 2 2 55.61 111.23 0.6059 2.7242 681.04 2 2 2 91.7 1.3 -1.35 0.00 180.00 12 2.60
3 0 6 56.41 112.83 0.6002 2.7758 693.96 3 0 6 89.5 1.3 -1.33 0.00 180.00 12 2.60
3 1 0 57.65 115.31 0.5918 2.8550 713.74 3 1 0 5.4 0.3 0.33 0.00 0.00 12 2.62
3 1 1 58.01 116.01 0.5895 2.8772 719.29 3 1 1 32.2 0.6 0.56 0.00 0.00 24 2.62
1 1 10 58.04 116.08 0.5893 2.8792 719.80 1 1 10 85.7 1.3 -1.30 0.00 180.00 12 2.62
1 0 11 58.47 116.94 0.5866 2.9063 726.57 1 0 11 15.9 0.6 0.56 0.00 0.00 12 2.63
3 1 2 59.08 118.16 0.5828 2.9438 735.94 3 1 2 10.4 0.3 -0.32 0.00 180.00 24 2.64
2 1 8 59.32 118.63 0.5814 2.9583 739.58 2 1 8 10.4 0.3 0.32 0.00 0.00 24 2.65
2 2 4 59.84 119.69 0.5783 2.9906 747.65 2 2 4 82.2 1.3 1.26 0.00 0.00 12 2.66
3 1 3 60.91 121.83 0.5721 3.0548 763.70 3 1 3 30.2 0.5 -0.54 0.00 180.00 24 2.69
3 0 7 61.08 122.16 0.5712 3.0645 766.12 3 0 7 0.0 0.0 0.00 0.00 0.00 12 2.70
2 0 10 61.66 123.33 0.5681 3.0988 774.71 2 0 10 5.0 0.3 -0.31 0.00 180.00 12 2.72
0 0 12 63.39 126.77 0.5592 3.1973 799.33 0 0 12 13.0 1.2 1.20 0.00 0.00 2 2.79
3 1 4 63.62 127.24 0.5581 3.2102 802.56 3 1 4 9.7 0.3 0.30 0.00 0.00 24 2.80
2 1 9 65.95 131.90 0.5475 3.3358 833.95 2 1 9 28.7 0.5 -0.50 0.00 180.00 24 2.94
3 0 8 67.16 134.33 0.5425 3.3976 849.39 3 0 8 76.4 1.1 1.14 0.00 0.00 12 3.03
3 1 5 67.42 134.83 0.5415 3.4101 852.51 3 1 5 28.7 0.5 0.49 0.00 0.00 24 3.05
1 0 12 67.56 135.11 0.5410 3.4169 854.24 1 0 12 4.8 0.3 0.28 0.00 0.00 12 3.07
2 2 6 67.92 135.84 0.5396 3.4347 858.67 2 2 6 76.6 1.1 -1.13 0.00 180.00 12 3.10
4 0 0 69.60 139.19 0.5335 3.5138 878.45 4 0 0 2.4 0.3 0.28 0.00 0.00 6 3.27
4 0 1 70.09 140.17 0.5318 3.5360 884.00 4 0 1 14.6 0.5 -0.48 0.00 180.00 12 3.32
2 0 11 70.75 141.49 0.5296 3.5651 891.27 2 0 11 14.8 0.5 -0.47 0.00 180.00 12 3.40
4 0 2 71.63 143.26 0.5269 3.6026 900.65 4 0 2 5.0 0.3 -0.27 0.00 180.00 12 3.52
3 1 6 72.90 145.81 0.5231 3.6543 913.57 3 1 6 10.3 0.3 -0.27 0.00 180.00 24 3.72
4 0 3 74.48 148.96 0.5189 3.7136 928.41 4 0 3 16.2 0.5 0.46 0.00 0.00 12 4.03
2 1 10 75.75 151.50 0.5159 3.7577 939.41 2 1 10 11.4 0.3 -0.26 0.00 180.00 24 4.32
3 0 9 76.28 152.56 0.5147 3.7750 943.75 3 0 9 0.0 0.0 0.00 0.00 0.00 12 4.47
1 1 12 79.07 158.14 0.5092 3.8562 964.04 1 1 12 109.6 1.0 1.01 0.00 0.00 12 5.47
4 0 4 79.58 159.15 0.5084 3.8691 967.27 4 0 4 7.1 0.3 0.25 0.00 0.00 12 5.71
3 1 7 83.14 166.28 0.5036 3.9429 985.74 3 1 7 61.1 0.4 -0.43 0.00 180.00 24 8.49
1 0 13 85.20 170.41 0.5018 3.9720 993.01 1 0 13 42.7 0.4 -0.43 0.00 180.00 12 12.04
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