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# TITLE *Cadmium-Cd-[P63/MMC] Schneider, A.;Heimer, G.[1956] at 298 K [toxic, carcinogen]
# CELL 2.976000 2.976000 5.620000 90.000000 90.000000 120.000000
# SPCGRP P 63/M M C HEXAGONAL STRUCTURE
# ATOM CD 1 0.333300 0.666700 0.250000
# SCATTERING FACTOR COEFFICIENTS: CD F= 0.510 CM-12
# Reference: Physical Review, Serie 3. B - Condensed Matter (1997) 56, 5170-5179
#
# Physical parameters:
# sigma_coh 3.04 coherent scattering cross section (single atom) in [barn]
# sigma_inc 3.46 incoherent scattering cross section (single atom) in [barn]
# sigma_abs 2520 absorption scattering cross section (single atom) in [barn]
# density 8.65 in [g/cm^3]
# weight 112.4 in [g/mol] (single atom)
# multiplicity 2 in [atoms/unit cell]
# Vc 43.11 volume of unit cell in [A^3]
# v_sound 2310 in [m/s]
# T_m 594.2 melting temperature in [K]
# T_b 1040 boiling temperature in [K]
# At_number 48 atomic number Z
# lattice_a 2.976 lattice parameter a in [Angs]
# lattice_c 5.62 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 10.25 20.50 2.8100 0.1266 31.66 0 0 2 326.4 1.0 -0.99 0.00 180.00 2 32.10
1 0 0 11.19 22.37 2.5773 0.1505 37.64 1 0 0 204.1 0.5 -0.49 0.00 180.00 6 27.08
1 0 1 12.32 24.65 2.3427 0.1822 45.55 1 0 1 1000.0 0.8 -0.84 0.00 180.00 12 22.47
1 0 2 15.26 30.53 1.8994 0.2772 69.30 1 0 2 211.6 0.5 0.48 0.00 0.00 12 14.96
1 0 3 19.27 38.53 1.5153 0.4355 108.87 1 0 3 381.5 0.8 0.79 0.00 0.00 12 9.73
1 1 0 19.63 39.27 1.4880 0.4516 112.91 1 1 0 243.8 0.9 0.91 0.00 0.00 6 9.40
0 0 4 20.85 41.69 1.4050 0.5066 126.64 0 0 4 71.0 0.9 0.90 0.00 0.00 2 8.45
1 1 2 22.35 44.70 1.3150 0.5783 144.57 1 1 2 364.0 0.9 -0.88 0.00 180.00 12 7.48
2 0 0 22.83 45.66 1.2886 0.6022 150.55 2 0 0 43.3 0.4 -0.44 0.00 180.00 6 7.21
2 0 1 23.46 46.92 1.2560 0.6339 158.46 2 0 1 244.3 0.8 0.75 0.00 0.00 12 6.88
1 0 4 23.91 47.82 1.2336 0.6571 164.28 1 0 4 77.9 0.4 -0.43 0.00 180.00 12 6.66
2 0 2 25.27 50.54 1.1713 0.7288 182.21 2 0 2 68.5 0.4 0.43 0.00 0.00 12 6.07
2 0 3 28.10 56.19 1.0617 0.8871 221.78 2 0 3 159.9 0.7 -0.71 0.00 180.00 12 5.11
1 0 5 29.03 58.06 1.0303 0.9421 235.52 1 0 5 147.8 0.7 -0.70 0.00 180.00 12 4.86
1 1 4 29.30 58.61 1.0216 0.9582 239.56 1 1 4 192.7 0.8 0.80 0.00 0.00 12 4.79
2 1 0 30.88 61.77 0.9741 1.0538 263.46 2 1 0 42.4 0.4 -0.39 0.00 180.00 12 4.42
2 1 1 31.39 62.79 0.9598 1.0855 271.37 2 1 1 244.6 0.7 -0.67 0.00 180.00 24 4.32
2 0 4 31.77 63.54 0.9497 1.1088 277.19 2 0 4 39.6 0.4 -0.39 0.00 180.00 12 4.24
0 0 6 32.26 64.53 0.9367 1.1398 284.95 0 0 6 25.4 0.8 -0.77 0.00 180.00 2 4.15
2 1 2 32.91 65.81 0.9204 1.1805 295.12 2 1 2 72.7 0.4 0.38 0.00 0.00 24 4.04
1 0 6 34.61 69.22 0.8803 1.2904 322.59 1 0 6 32.1 0.4 0.37 0.00 0.00 12 3.77
2 1 3 35.35 70.69 0.8643 1.3388 334.70 2 1 3 182.9 0.6 0.63 0.00 0.00 24 3.66
3 0 0 35.59 71.18 0.8591 1.3549 338.73 3 0 0 59.9 0.7 0.73 0.00 0.00 6 3.63
3 0 1 36.07 72.14 0.8492 1.3866 346.65 3 0 1 0.0 0.0 0.00 0.00 0.00 12 3.57
2 0 5 36.18 72.35 0.8471 1.3937 348.43 2 0 5 86.3 0.6 0.62 0.00 0.00 12 3.56
3 0 2 37.49 74.98 0.8216 1.4816 370.39 3 0 2 105.4 0.7 -0.70 0.00 180.00 12 3.40
2 1 4 38.65 77.30 0.8005 1.5604 390.10 2 1 4 48.9 0.3 -0.35 0.00 180.00 24 3.28
1 1 6 39.11 78.21 0.7927 1.5914 397.86 1 1 6 95.0 0.7 -0.69 0.00 180.00 12 3.24
3 0 3 39.81 79.63 0.7809 1.6399 409.97 3 0 3 0.0 0.0 0.00 0.00 0.00 12 3.18
1 0 7 40.71 81.43 0.7665 1.7019 425.49 1 0 7 64.5 0.6 0.58 0.00 0.00 12 3.10
2 0 6 41.29 82.59 0.7577 1.7420 435.50 2 0 6 20.8 0.3 0.33 0.00 0.00 12 3.06
2 2 0 42.22 84.45 0.7440 1.8066 451.64 2 2 0 39.4 0.6 0.65 0.00 0.00 6 2.99
2 1 5 42.78 85.57 0.7361 1.8454 461.34 2 1 5 114.4 0.6 -0.56 0.00 180.00 24 2.95
3 0 4 43.01 86.03 0.7329 1.8615 465.38 3 0 4 75.3 0.6 0.64 0.00 0.00 12 2.94
2 2 2 44.04 88.09 0.7192 1.9332 483.30 2 2 2 71.2 0.6 -0.63 0.00 180.00 12 2.88
3 1 0 44.39 88.77 0.7148 1.9571 489.28 3 1 0 17.5 0.3 -0.31 0.00 180.00 12 2.86
3 1 1 44.84 89.68 0.7091 1.9888 497.19 3 1 1 102.3 0.5 0.54 0.00 0.00 24 2.84
0 0 8 45.38 90.75 0.7025 2.0263 506.58 0 0 8 11.1 0.6 0.61 0.00 0.00 2 2.81
3 1 2 46.20 92.40 0.6927 2.0838 520.94 3 1 2 31.8 0.3 0.30 0.00 0.00 24 2.77
3 0 5 47.10 94.20 0.6826 2.1465 536.61 3 0 5 0.0 0.0 0.00 0.00 0.00 12 2.74
2 0 7 47.20 94.40 0.6814 2.1536 538.40 2 0 7 45.4 0.5 -0.52 0.00 180.00 12 2.73
1 0 8 47.54 95.07 0.6778 2.1769 544.22 1 0 8 14.9 0.3 -0.30 0.00 180.00 12 2.72
2 1 6 47.78 95.56 0.6752 2.1936 548.41 2 1 6 29.4 0.3 0.29 0.00 0.00 24 2.71
3 1 3 48.48 96.95 0.6678 2.2421 560.52 3 1 3 85.5 0.5 -0.50 0.00 180.00 24 2.69
2 2 4 49.50 99.01 0.6575 2.3131 578.29 2 2 4 54.4 0.6 0.57 0.00 0.00 12 2.66
4 0 0 50.90 101.79 0.6443 2.4088 602.19 4 0 0 6.4 0.3 -0.28 0.00 180.00 6 2.63
4 0 1 51.36 102.72 0.6401 2.4404 610.10 4 0 1 37.8 0.5 -0.48 0.00 180.00 12 2.62
3 1 4 51.70 103.41 0.6371 2.4637 615.92 3 1 4 24.8 0.3 -0.28 0.00 180.00 24 2.62
1 1 8 51.91 103.83 0.6353 2.4780 619.49 1 1 8 49.3 0.5 0.55 0.00 0.00 12 2.62
3 0 6 52.16 104.32 0.6331 2.4947 623.68 3 0 6 48.8 0.5 -0.55 0.00 180.00 12 2.61
4 0 2 52.76 105.53 0.6280 2.5354 633.85 4 0 2 11.9 0.3 0.27 0.00 0.00 12 2.61
2 1 7 53.81 107.61 0.6196 2.6052 651.31 2 1 7 68.9 0.5 0.46 0.00 0.00 24 2.60
2 0 8 54.16 108.32 0.6168 2.6285 657.13 2 0 8 11.3 0.3 -0.26 0.00 180.00 12 2.60
4 0 3 55.15 110.29 0.6093 2.6937 673.43 4 0 3 32.9 0.5 0.45 0.00 0.00 12 2.60
1 0 9 55.47 110.95 0.6069 2.7151 678.78 1 0 9 32.6 0.4 -0.45 0.00 180.00 12 2.60
3 1 5 55.99 111.98 0.6032 2.7486 687.16 3 1 5 64.2 0.4 0.44 0.00 0.00 24 2.60
3 2 0 57.74 115.48 0.5913 2.8604 715.10 3 2 0 10.2 0.2 -0.25 0.00 180.00 12 2.62
3 2 1 58.24 116.49 0.5880 2.8921 723.01 3 2 1 60.3 0.4 -0.43 0.00 180.00 24 2.63
3 0 7 58.47 116.95 0.5866 2.9063 726.58 3 0 7 0.0 0.0 0.00 0.00 0.00 12 2.63
4 0 4 58.62 117.24 0.5857 2.9153 728.83 4 0 4 10.0 0.2 -0.25 0.00 180.00 12 2.63
2 2 6 59.12 118.24 0.5826 2.9464 736.59 2 2 6 39.4 0.5 -0.49 0.00 180.00 12 2.65
3 2 2 59.79 119.57 0.5786 2.9870 746.76 3 2 2 19.4 0.2 0.24 0.00 0.00 24 2.66
2 1 8 61.34 122.69 0.5698 3.0801 770.04 2 1 8 18.9 0.2 -0.24 0.00 180.00 24 2.71
3 1 6 61.63 123.26 0.5682 3.0969 774.23 3 1 6 18.8 0.2 0.24 0.00 0.00 24 2.72
3 2 3 62.47 124.94 0.5639 3.1453 786.34 3 2 3 55.7 0.4 0.40 0.00 0.00 24 2.75
4 1 0 62.75 125.50 0.5624 3.1615 790.37 4 1 0 37.0 0.5 0.46 0.00 0.00 12 2.76
0 0 10 62.83 125.67 0.5620 3.1661 791.53 0 0 10 6.2 0.5 -0.46 0.00 180.00 2 2.77
2 0 9 62.84 125.69 0.5619 3.1667 791.69 2 0 9 27.7 0.4 0.40 0.00 0.00 12 2.77
4 1 1 63.31 126.63 0.5596 3.1932 798.29 4 1 1 0.0 0.0 0.00 0.00 0.00 24 2.79
4 0 5 63.44 126.88 0.5590 3.2003 800.07 4 0 5 27.5 0.4 -0.40 0.00 180.00 12 2.80
4 1 2 65.05 130.10 0.5515 3.2881 822.03 4 1 2 72.4 0.4 -0.45 0.00 180.00 24 2.88
1 0 10 65.59 131.17 0.5491 3.3167 829.17 1 0 10 9.0 0.2 0.22 0.00 0.00 12 2.92
3 2 4 66.56 133.12 0.5450 3.3670 841.74 3 2 4 18.0 0.2 -0.22 0.00 180.00 24 2.99
3 0 8 66.84 133.68 0.5438 3.3812 845.31 3 0 8 36.1 0.4 0.44 0.00 0.00 12 3.01
4 1 3 68.16 136.32 0.5387 3.4464 861.61 4 1 3 0.0 0.0 0.00 0.00 0.00 24 3.12
3 1 7 69.48 138.96 0.5339 3.5085 877.13 3 1 7 54.9 0.4 -0.37 0.00 180.00 24 3.25
4 0 6 70.37 140.74 0.5309 3.5486 887.14 4 0 6 9.2 0.2 0.21 0.00 0.00 12 3.36
1 1 10 71.99 143.99 0.5258 3.6178 904.44 1 1 10 38.1 0.4 -0.41 0.00 180.00 12 3.58
2 1 9 72.01 144.02 0.5257 3.6184 904.60 2 1 9 57.2 0.4 -0.36 0.00 180.00 24 3.58
3 2 5 72.84 145.69 0.5233 3.6519 912.98 3 2 5 58.3 0.4 -0.35 0.00 180.00 24 3.71
4 1 4 73.26 146.52 0.5221 3.6681 917.02 4 1 4 78.6 0.4 0.41 0.00 0.00 24 3.79
5 0 0 75.93 151.87 0.5155 3.7637 940.92 5 0 0 5.4 0.2 -0.20 0.00 180.00 6 4.37
2 0 10 76.07 152.15 0.5151 3.7683 942.08 2 0 10 10.9 0.2 0.20 0.00 0.00 12 4.41
5 0 1 76.93 153.85 0.5133 3.7953 948.84 5 0 1 34.1 0.3 0.34 0.00 0.00 12 4.66
2 2 8 78.21 156.41 0.5108 3.8329 958.22 2 2 8 48.8 0.4 0.39 0.00 0.00 12 5.11
5 0 2 80.47 160.94 0.5070 3.8903 972.58 5 0 2 14.4 0.2 0.19 0.00 0.00 12 6.21
3 0 9 81.84 163.69 0.5051 3.9195 979.87 3 0 9 0.0 0.0 0.00 0.00 0.00 12 7.19
4 1 5 83.78 167.56 0.5030 3.9530 988.26 4 1 5 0.0 0.0 0.00 0.00 0.00 24 9.34
4 0 7 84.27 168.54 0.5025 3.9602 990.04 4 0 7 68.1 0.3 0.33 0.00 0.00 12 10.12
1 0 11 86.11 172.21 0.5012 3.9816 995.39 1 0 11 98.5 0.3 0.33 0.00 0.00 12 14.79
3 1 8 86.31 172.62 0.5010 3.9834 995.86 3 1 8 69.2 0.2 -0.19 0.00 180.00 24 15.60
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