# 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: 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 0 0 2 1 3.395 26.2277 595.476 0 0 -2 1 3.395 26.2277 595.476 1 -1 0 6 2.13908 42.2125 28.6925 0 1 0 6 2.13908 42.2125 28.6925 0 -1 0 6 2.13908 42.2125 28.6925 -1 1 0 6 2.13908 42.2125 28.6925 1 0 0 6 2.13908 42.2125 28.6925 -1 0 0 6 2.13908 42.2125 28.6925 1 0 1 6 2.04023 44.3634 82.4699 1 0 -1 6 2.04023 44.3634 82.4699 -1 0 1 6 2.04023 44.3634 82.4699 -1 0 -1 6 2.04023 44.3634 82.4699 1 -1 -1 6 2.04023 44.3634 82.4699 0 1 1 6 2.04023 44.3634 82.4699 0 1 -1 6 2.04023 44.3634 82.4699 0 -1 1 6 2.04023 44.3634 82.4699 0 -1 -1 6 2.04023 44.3634 82.4699 -1 1 1 6 2.04023 44.3634 82.4699 1 -1 1 6 2.04023 44.3634 82.4698 -1 1 -1 6 2.04023 44.3634 82.4698 0 1 -2 6 1.8098 50.3792 24.1764 0 -1 2 6 1.8098 50.3792 24.1764 1 -1 -2 6 1.8098 50.3792 24.1764 -1 1 2 6 1.8098 50.3792 24.1764 1 0 2 6 1.8098 50.3792 24.1764 -1 0 -2 6 1.8098 50.3792 24.1764 1 0 -2 6 1.8098 50.3792 24.1764 -1 0 2 6 1.8098 50.3792 24.1764 1 -1 2 6 1.8098 50.3792 24.1764 0 1 2 6 1.8098 50.3792 24.1764 0 -1 -2 6 1.8098 50.3792 24.1764 -1 1 -2 6 1.8098 50.3792 24.1764 0 0 4 1 1.6975 53.9721 356.234 0 0 -4 1 1.6975 53.9721 356.234 1 0 -3 6 1.55463 59.4022 58.5521 0 1 3 6 1.55463 59.4022 58.5521 0 -1 -3 6 1.55463 59.4022 58.5521 -1 0 3 6 1.55463 59.4022 58.5521 1 0 3 6 1.55463 59.4022 58.5521 1 -1 3 6 1.55463 59.4022 58.5521 0 1 -3 6 1.55463 59.4022 58.5521 0 -1 3 6 1.55463 59.4022 58.5521 -1 1 -3 6 1.55463 59.4022 58.5521 -1 0 -3 6 1.55463 59.4022 58.5521 1 -1 -3 6 1.55463 59.4022 58.5521 -1 1 3 6 1.55463 59.4022 58.5521 1 0 4 6 1.32969 70.8018 14.4632 1 -1 -4 6 1.32969 70.8018 14.4632 0 1 -4 6 1.32969 70.8018 14.4632 0 -1 4 6 1.32969 70.8018 14.4632 -1 1 4 6 1.32969 70.8018 14.4632 -1 0 -4 6 1.32969 70.8018 14.4632 1 -1 4 6 1.32969 70.8018 14.4631 0 1 4 6 1.32969 70.8018 14.4631 0 -1 -4 6 1.32969 70.8018 14.4631 -1 1 -4 6 1.32969 70.8018 14.4631 1 0 -4 6 1.32969 70.8018 14.4631 -1 0 4 6 1.32969 70.8018 14.4631 2 -1 0 6 1.235 77.175 193.724 1 1 0 6 1.235 77.175 193.724 1 -2 0 6 1.235 77.175 193.724 -1 2 0 6 1.235 77.175 193.724 -1 -1 0 6 1.235 77.175 193.724 -2 1 0 6 1.235 77.175 193.724 2 -1 2 6 1.16059 83.1645 163.233 2 -1 -2 6 1.16059 83.1645 163.233 1 1 2 6 1.16059 83.1645 163.233 1 1 -2 6 1.16059 83.1645 163.233 1 -2 2 6 1.16059 83.1645 163.233 1 -2 -2 6 1.16059 83.1645 163.233 -1 2 2 6 1.16059 83.1645 163.233 -1 2 -2 6 1.16059 83.1645 163.233 -1 -1 2 6 1.16059 83.1645 163.233 -1 -1 -2 6 1.16059 83.1645 163.233 -2 1 2 6 1.16059 83.1645 163.233 -2 1 -2 6 1.16059 83.1645 163.233 1 0 -5 6 1.14648 84.4227 29.5146 0 1 5 6 1.14648 84.4227 29.5146 0 -1 -5 6 1.14648 84.4227 29.5146 -1 0 5 6 1.14648 84.4227 29.5146 1 -1 5 6 1.14648 84.4227 29.5146 -1 1 -5 6 1.14648 84.4227 29.5146 1 0 5 6 1.14648 84.4227 29.5146 -1 0 -5 6 1.14648 84.4227 29.5146 1 -1 -5 6 1.14648 84.4227 29.5146 0 1 -5 6 1.14648 84.4227 29.5146 0 -1 5 6 1.14648 84.4227 29.5146 -1 1 5 6 1.14648 84.4227 29.5146 0 0 6 1 1.13167 85.7905 151.305 0 0 -6 1 1.13167 85.7905 151.305 2 -2 0 6 1.06954 92.1415 7.86522 0 2 0 6 1.06954 92.1415 7.86522 0 -2 0 6 1.06954 92.1415 7.86522 -2 2 0 6 1.06954 92.1415 7.86522 2 0 0 6 1.06954 92.1415 7.86522 -2 0 0 6 1.06954 92.1415 7.86522 2 -2 -1 6 1.05651 93.6181 22.6067 0 2 -1 6 1.05651 93.6181 22.6067 0 -2 1 6 1.05651 93.6181 22.6067 -2 2 1 6 1.05651 93.6181 22.6067 2 0 -1 6 1.05651 93.6181 22.6067 2 -2 1 6 1.05651 93.6181 22.6067 0 2 1 6 1.05651 93.6181 22.6067 0 -2 -1 6 1.05651 93.6181 22.6067 -2 2 -1 6 1.05651 93.6181 22.6067 -2 0 1 6 1.05651 93.6181 22.6067 2 0 1 6 1.05651 93.6181 22.6067 -2 0 -1 6 1.05651 93.6181 22.6067 2 0 -2 6 1.02012 98.0665 6.62727 2 -2 2 6 1.02012 98.0665 6.62727 0 2 2 6 1.02012 98.0665 6.62727 0 -2 -2 6 1.02012 98.0665 6.62727 -2 2 -2 6 1.02012 98.0665 6.62727 -2 0 2 6 1.02012 98.0665 6.62727 0 2 -2 6 1.02012 98.0665 6.62727 0 -2 2 6 1.02012 98.0665 6.62727 2 0 2 6 1.02012 98.0665 6.62727 2 -2 -2 6 1.02012 98.0665 6.62727 -2 2 2 6 1.02012 98.0665 6.62727 -2 0 -2 6 1.02012 98.0665 6.62727 1 -1 -6 6 1.00031 100.716 6.14301 0 1 -6 6 1.00031 100.716 6.14301 0 -1 6 6 1.00031 100.716 6.14301 -1 1 6 6 1.00031 100.716 6.14301 1 0 6 6 1.00031 100.716 6.14301 -1 0 -6 6 1.00031 100.716 6.14301 0 1 6 6 1.00031 100.716 6.143 0 -1 -6 6 1.00031 100.716 6.143 1 -1 6 6 1.00031 100.716 6.143 -1 1 -6 6 1.00031 100.716 6.143 1 0 -6 6 1.00031 100.716 6.143 -1 0 6 6 1.00031 100.716 6.143 2 -1 4 6 0.998661 100.944 97.6512 2 -1 -4 6 0.998661 100.944 97.6512 1 1 4 6 0.998661 100.944 97.6512 1 1 -4 6 0.998661 100.944 97.6512 1 -2 4 6 0.998661 100.944 97.6512 1 -2 -4 6 0.998661 100.944 97.6512 -1 2 4 6 0.998661 100.944 97.6512 -1 2 -4 6 0.998661 100.944 97.6512 -1 -1 4 6 0.998661 100.944 97.6512 -1 -1 -4 6 0.998661 100.944 97.6512 -2 1 4 6 0.998661 100.944 97.6512 -2 1 -4 6 0.998661 100.944 97.6512 2 -2 -3 6 0.967008 105.606 16.0504 0 2 -3 6 0.967008 105.606 16.0504 0 -2 3 6 0.967008 105.606 16.0504 -2 2 3 6 0.967008 105.606 16.0504 2 0 3 6 0.967008 105.606 16.0504 2 -2 3 6 0.967008 105.606 16.0504 -2 2 -3 6 0.967008 105.606 16.0504 -2 0 -3 6 0.967008 105.606 16.0504 2 0 -3 6 0.967008 105.606 16.0504 0 2 3 6 0.967008 105.606 16.0504 0 -2 -3 6 0.967008 105.606 16.0504 -2 0 3 6 0.967008 105.606 16.0504 2 -2 4 6 0.904901 116.692 3.96466 -2 2 -4 6 0.904901 116.692 3.96466 2 0 -4 6 0.904901 116.692 3.96466 0 2 4 6 0.904901 116.692 3.96466 0 -2 -4 6 0.904901 116.692 3.96466 -2 0 4 6 0.904901 116.692 3.96466 2 0 4 6 0.904901 116.692 3.96465 2 -2 -4 6 0.904901 116.692 3.96465 0 2 -4 6 0.904901 116.692 3.96465 0 -2 4 6 0.904901 116.692 3.96465 -2 2 4 6 0.904901 116.692 3.96465 -2 0 -4 6 0.904901 116.692 3.96465 1 0 -7 6 0.883414 121.369 10.5628 0 1 7 6 0.883414 121.369 10.5628 0 -1 -7 6 0.883414 121.369 10.5628 -1 0 7 6 0.883414 121.369 10.5628 1 -1 7 6 0.883414 121.369 10.5628 -1 1 -7 6 0.883414 121.369 10.5628 1 0 7 6 0.883414 121.369 10.5628 0 1 -7 6 0.883414 121.369 10.5628 0 -1 7 6 0.883414 121.369 10.5628 -1 0 -7 6 0.883414 121.369 10.5628 1 -1 -7 6 0.883414 121.369 10.5628 -1 1 7 6 0.883414 121.369 10.5628 0 0 8 1 0.84875 130.337 45.6267 0 0 -8 1 0.84875 130.337 45.6267 2 -2 -5 6 0.840235 132.909 8.09058 -2 2 5 6 0.840235 132.909 8.09058 2 0 5 6 0.840235 132.909 8.09058 0 2 -5 6 0.840235 132.909 8.09058 0 -2 5 6 0.840235 132.909 8.09058 -2 0 -5 6 0.840235 132.909 8.09058 2 0 -5 6 0.840235 132.909 8.09058 2 -2 5 6 0.840235 132.909 8.09058 0 2 5 6 0.840235 132.909 8.09058 0 -2 -5 6 0.840235 132.909 8.09058 -2 2 -5 6 0.840235 132.909 8.09058 -2 0 5 6 0.840235 132.909 8.09058 2 -1 6 6 0.834352 134.799 41.4759 2 -1 -6 6 0.834352 134.799 41.4759 1 1 6 6 0.834352 134.799 41.4759 1 1 -6 6 0.834352 134.799 41.4759 1 -2 6 6 0.834352 134.799 41.4759 1 -2 -6 6 0.834352 134.799 41.4759 -1 2 6 6 0.834352 134.799 41.4759 -1 2 -6 6 0.834352 134.799 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0.802826 147.26 6.19698 -3 1 1 12 0.802826 147.26 6.19698 3 -1 1 12 0.802826 147.26 6.19698 2 1 1 12 0.802826 147.26 6.19698 1 -3 1 12 0.802826 147.26 6.19698 -1 3 -1 12 0.802826 147.26 6.19698 -2 -1 -1 12 0.802826 147.26 6.19698 -3 1 -1 12 0.802826 147.26 6.19698 3 -2 1 12 0.802826 147.26 6.19698 3 -2 -1 12 0.802826 147.26 6.19698 -3 2 1 12 0.802826 147.26 6.19698 -3 2 -1 12 0.802826 147.26 6.19698 1 0 8 6 0.788916 155.043 1.85245 1 -1 -8 6 0.788916 155.043 1.85245 0 1 -8 6 0.788916 155.043 1.85245 0 -1 8 6 0.788916 155.043 1.85245 -1 1 8 6 0.788916 155.043 1.85245 -1 0 -8 6 0.788916 155.043 1.85245 1 0 -8 6 0.788916 155.043 1.85245 0 1 8 6 0.788916 155.043 1.85245 0 -1 -8 6 0.788916 155.043 1.85245 -1 0 8 6 0.788916 155.043 1.85245 1 -1 8 6 0.788916 155.043 1.85245 -1 1 -8 6 0.788916 155.043 1.85245 3 -1 2 12 0.786502 156.686 1.81668 2 -3 -2 12 0.786502 156.686 1.81668 1 2 -2 12 0.786502 156.686 1.81668 -1 -2 2 12 0.786502 156.686 1.81668 -2 3 2 12 0.786502 156.686 1.81668 -3 1 -2 12 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