Database
stringclasses 1
value | Material ID
stringlengths 12
16
| Reduced Formula
stringclasses 1
value | CIF
stringlengths 761
1.7k
|
|---|---|---|---|
Carbon-24 | C-170362-9529-35 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.8169]
_cell_length_b [6.1415]
_cell_length_c [2.4276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [86.7250]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.2052 0.2836 0.2500 1.0
C C1 4 0.0000 0.4284 0.2500 1.0
] |
Carbon-24 | C-136249-3748-41 | C | data_[C20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [3.5783]
_cell_length_b [6.1243]
_cell_length_c [5.6254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [121.7642]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0787 0.7114 0.2986 1.0
C C1 4 0.0913 0.0743 0.6241 1.0
C C2 4 0.1769 0.8622 0.0982 1.0
C C3 4 0.1931 0.0958 0.1989 1.0
C C4 2 0.0000 0.2476 0.0000 1.0
C C5 2 0.0000 0.8543 0.5000 1.0
] |
Carbon-24 | C-9636-6240-4 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9050]
_cell_length_b [2.4571]
_cell_length_c [6.4135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [104.3036]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0022 0.5000 0.6245 1.0
C C1 4 0.1255 0.0000 0.7112 1.0
C C2 4 0.2217 0.5000 0.4271 1.0
C C3 4 0.2247 0.0000 0.9473 1.0
] |
Carbon-24 | C-28256-8272-4 | C | data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.3818]
_cell_length_b [3.6141]
_cell_length_c [4.0860]
_cell_angle_alpha [104.2108]
_cell_angle_beta [99.8209]
_cell_angle_gamma [104.0825]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [45.5258]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.1518 0.0175 0.6557 1.0
C C1 2 0.1519 0.6367 0.6556 1.0
C C2 2 0.3449 0.4235 0.8467 1.0
] |
Carbon-24 | C-189724-308-24 | C | data_[C20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.4203]
_cell_length_b [7.3325]
_cell_length_c [4.5722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [136.3043]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.1719 0.2897 0.5799 1.0
C C1 8 0.1922 0.1692 0.0732 1.0
C C2 4 0.1447 0.5000 0.9794 1.0
] |
Carbon-24 | C-136258-6886-38 | C | data_[C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6715]
_cell_length_b [4.8328]
_cell_length_c [4.8737]
_cell_angle_alpha [112.2992]
_cell_angle_beta [98.9014]
_cell_angle_gamma [112.0579]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [69.5559]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0506 0.1126 0.4274 1.0
C C1 2 0.0884 0.0850 0.9204 1.0
C C2 2 0.1267 0.6446 0.5022 1.0
C C3 2 0.3916 0.4241 0.0780 1.0
C C4 2 0.4925 0.6183 0.4297 1.0
] |
Carbon-24 | C-34629-5612-15 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [2.4842]
_cell_length_b [6.4985]
_cell_length_c [4.1588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [67.1375]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0000 0.1376 0.4072 1.0
C C1 2 0.0000 0.1927 0.7550 1.0
C C2 2 0.0000 0.4200 0.8769 1.0
C C3 2 0.0000 0.5761 0.6012 1.0
C C4 2 0.0000 0.7971 0.7289 1.0
C C5 2 0.0000 0.9002 0.4069 1.0
] |
Carbon-24 | C-145343-7716-23 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.5140]
_cell_length_b [3.9428]
_cell_length_c [4.7756]
_cell_angle_alpha [86.7363]
_cell_angle_beta [81.4940]
_cell_angle_gamma [80.0245]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [46.0854]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0556 0.1359 0.3763 1.0
C C1 2 0.2358 0.9496 0.0932 1.0
C C2 2 0.4255 0.5803 0.1212 1.0
C C3 2 0.4887 0.6238 0.6188 1.0
] |
Carbon-24 | C-134171-9685-18 | C | data_[C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.3789]
_cell_length_b [2.4627]
_cell_length_c [4.9773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [143.6839]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0109 0.0000 0.1296 1.0
C C1 2 0.0201 0.0000 0.6044 1.0
C C2 2 0.0878 0.5000 0.6850 1.0
C C3 2 0.1347 0.0000 0.1579 1.0
C C4 2 0.1556 0.5000 0.0080 1.0
C C5 2 0.2049 0.5000 0.6204 1.0
C C6 2 0.2213 0.0000 0.4615 1.0
C C7 2 0.2694 0.5000 0.9509 1.0
C C8 2 0.3349 0.0000 0.0769 1.0
C C9 2 0.3423 0.0000 0.4282 1.0
C C10 2 0.4057 0.5000 0.5300 1.0
C C11 2 0.4536 0.0000 0.0894 1.0
] |
Carbon-24 | C-53830-4868-3 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [4.2071]
_cell_length_b [2.4288]
_cell_length_c [8.3438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [85.2459]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.1243 0.5000 0.5504 1.0
C C1 2 0.1572 0.5000 0.2174 1.0
C C2 2 0.2909 0.0000 0.5512 1.0
C C3 2 0.3235 0.0000 0.8834 1.0
C C4 2 0.4903 0.5000 0.8842 1.0
C C5 2 0.4907 0.5000 0.2166 1.0
] |
Carbon-24 | C-130532-5775-54 | C | data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [2.4827]
_cell_length_b [3.8432]
_cell_length_c [3.7473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [35.7551]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.2500 0.2051 0.6177 1.0
C C1 2 0.2500 0.5000 0.8857 1.0
] |
Carbon-24 | C-113083-5385-56 | C | data_[C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7938]
_cell_length_b [11.0353]
_cell_length_c [2.4458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [154.7874]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0766 0.1123 0.7718 1.0
C C1 8 0.2185 0.2250 0.7491 1.0
C C2 4 0.1152 0.5000 0.5646 1.0
C C3 4 0.2398 0.0000 0.8729 1.0
] |
Carbon-24 | C-184058-8674-50 | C | data_[C20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6340]
_cell_length_b [2.4899]
_cell_length_c [3.9375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [113.0064]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0132 0.5000 0.1837 1.0
C C1 4 0.0327 0.0000 0.6729 1.0
C C2 4 0.1466 0.5000 0.3432 1.0
C C3 4 0.1527 0.0000 0.5797 1.0
C C4 4 0.2479 0.5000 0.1162 1.0
] |
Carbon-24 | C-47640-4572-44 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.0642]
_cell_length_b [2.4871]
_cell_length_c [4.6938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [45.6120]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.1007 0.5000 0.3877 1.0
C C1 2 0.1326 0.5000 0.9202 1.0
C C2 2 0.3256 0.0000 0.3825 1.0
C C3 2 0.3330 0.0000 0.0349 1.0
] |
Carbon-24 | C-142815-448-16 | C | data_[C18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.4683]
_cell_length_b [5.5760]
_cell_length_c [7.6314]
_cell_angle_alpha [82.3180]
_cell_angle_beta [82.1399]
_cell_angle_gamma [85.6205]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C18]'
_cell_volume [102.9312]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.1237 0.9616 0.9179 1.0
C C1 1 0.1998 0.6983 0.9032 1.0
C C2 1 0.2161 0.3161 0.6594 1.0
C C3 1 0.2216 0.0418 0.7109 1.0
C C4 1 0.2853 0.4955 0.0535 1.0
C C5 1 0.2910 0.4078 0.4602 1.0
C C6 1 0.3621 0.6914 0.4339 1.0
C C7 1 0.4770 0.9971 0.2023 1.0
C C8 1 0.5114 0.3122 0.9404 1.0
C C9 1 0.5394 0.7332 0.2447 1.0
C C10 1 0.5668 0.0586 0.0014 1.0
C C11 1 0.6794 0.4103 0.7505 1.0
C C12 1 0.7292 0.6718 0.7875 1.0
C C13 1 0.7536 0.5099 0.1746 1.0
C C14 1 0.7635 0.9087 0.6568 1.0
C C15 1 0.8184 0.3319 0.3545 1.0
C C16 1 0.8463 0.8439 0.4728 1.0
C C17 1 0.9079 0.0659 0.3098 1.0
] |
Carbon-24 | C-73645-3621-26 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.7145]
_cell_length_b [6.8273]
_cell_length_c [3.2845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [97.4064]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.1745 0.3441 0.0125 1.0
C C1 4 0.1560 0.5000 0.6729 1.0
C C2 4 0.1670 0.0000 0.6092 1.0
] |
Carbon-24 | C-57109-5472-15 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [3.3499]
_cell_length_b [8.5210]
_cell_length_c [3.4090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [97.2425]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1483 0.7766 0.1429 1.0
C C1 4 0.1679 0.4191 0.6654 1.0
C C2 4 0.1681 0.1166 0.8457 1.0
C C3 2 0.0000 0.0264 0.5000 1.0
C C4 2 0.0000 0.5139 0.0000 1.0
] |
Carbon-24 | C-53822-9555-8 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2532]
_cell_length_b [2.4704]
_cell_length_c [5.1687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [79.6140]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1105 0.5000 0.4587 1.0
C C1 4 0.1910 0.0000 0.3339 1.0
C C2 4 0.2359 0.0000 0.0605 1.0
] |
Carbon-24 | C-157713-6979-27 | C | data_[C20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [2.4392]
_cell_length_b [12.8234]
_cell_length_c [4.2259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [132.1816]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0000 0.0652 0.2987 1.0
C C1 4 0.0000 0.0986 0.9596 1.0
C C2 4 0.0000 0.2796 0.4047 1.0
C C3 4 0.0000 0.3947 0.4496 1.0
C C4 4 0.0000 0.4023 0.8007 1.0
] |
Carbon-24 | C-13931-57-8 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9506]
_cell_length_b [2.4815]
_cell_length_c [4.2179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9962]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0162 0.5000 0.1826 1.0
C C1 4 0.0600 0.0000 0.6867 1.0
C C2 4 0.2391 0.5000 0.3890 1.0
] |
Carbon-24 | C-76030-274-54 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.3770]
_cell_length_b [3.7920]
_cell_length_c [4.0809]
_cell_angle_alpha [108.5599]
_cell_angle_beta [100.2515]
_cell_angle_gamma [107.0230]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [45.2008]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0543 0.3374 0.0292 1.0
C C1 2 0.1688 0.1202 0.6813 1.0
C C2 2 0.3160 0.8521 0.8403 1.0
C C3 2 0.4880 0.5155 0.6832 1.0
] |
Carbon-24 | C-152575-7588-31 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9487]
_cell_length_b [2.4819]
_cell_length_c [4.2209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [70.0524]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0189 0.5000 0.6826 1.0
C C1 4 0.0594 0.0000 0.1865 1.0
C C2 4 0.2388 0.5000 0.8890 1.0
] |
Carbon-24 | C-34615-6034-41 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.5274]
_cell_length_b [4.2967]
_cell_length_c [4.7077]
_cell_angle_alpha [68.4948]
_cell_angle_beta [78.3947]
_cell_angle_gamma [85.1241]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [46.5883]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0187 0.1364 0.5647 1.0
C C1 2 0.0736 0.9439 0.8869 1.0
C C2 2 0.2689 0.5910 0.9134 1.0
C C3 2 0.4512 0.6479 0.5545 1.0
] |
Carbon-24 | C-53832-8784-6 | C | data_[C20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [4.9858]
_cell_length_b [4.8242]
_cell_length_c [5.2826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [123.9966]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1159 0.2487 0.5602 1.0
C C1 4 0.4024 0.1596 0.7184 1.0
C C2 4 0.4705 0.2404 0.9973 1.0
C C3 2 0.0126 0.5000 0.1439 1.0
C C4 2 0.1690 0.5000 0.4087 1.0
C C5 2 0.4881 0.5000 0.3993 1.0
C C6 2 0.4972 0.5000 0.1164 1.0
] |
Carbon-24 | C-72754-2980-30 | C | data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.5702]
_cell_length_b [3.6337]
_cell_length_c [3.6835]
_cell_angle_alpha [103.0145]
_cell_angle_beta [96.5743]
_cell_angle_gamma [105.9919]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [43.9546]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.1543 0.0777 0.6529 1.0
C C1 2 0.3458 0.4833 0.8449 1.0
C C2 2 0.3465 0.8630 0.8458 1.0
] |
Carbon-24 | C-40140-2962-30 | C | data_[C14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.4590]
_cell_length_b [5.4314]
_cell_length_c [6.2563]
_cell_angle_alpha [106.0620]
_cell_angle_beta [91.3393]
_cell_angle_gamma [95.0650]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C14]'
_cell_volume [79.8826]
_cell_formula_units_Z [14]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.2309 0.1583 0.1785 1.0
C C1 1 0.2980 0.4148 0.3272 1.0
C C2 1 0.3078 0.1606 0.9384 1.0
C C3 1 0.3169 0.4344 0.5753 1.0
C C4 1 0.3442 0.7275 0.6332 1.0
C C5 1 0.3722 0.8747 0.8585 1.0
C C6 1 0.4642 0.7572 0.0437 1.0
C C7 1 0.6784 0.0163 0.2264 1.0
C C8 1 0.7776 0.0323 0.4652 1.0
C C9 1 0.8008 0.3008 0.6344 1.0
C C10 1 0.8329 0.5582 0.2913 1.0
C C11 1 0.8373 0.3054 0.8856 1.0
C C12 1 0.8495 0.7860 0.5049 1.0
C C13 1 0.9036 0.5912 0.0570 1.0
] |
Carbon-24 | C-141068-2442-25 | C | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.2070]
_cell_length_b [2.4281]
_cell_length_c [3.3245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [29.0909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1668 0.0000 0.4988 1.0
] |
Carbon-24 | C-152569-5742-3 | C | data_[C20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3053]
_cell_length_b [2.4354]
_cell_length_c [5.4367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [138.6363]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0125 0.0000 0.7371 1.0
C C1 4 0.0831 0.5000 0.7944 1.0
C C2 4 0.1162 0.0000 0.2751 1.0
C C3 4 0.1636 0.5000 0.2219 1.0
C C4 4 0.2113 0.5000 0.0031 1.0
] |
Carbon-24 | C-113060-2504-14 | C | data_[C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.1157]
_cell_length_b [2.5103]
_cell_length_c [7.5387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [143.4850]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0044 0.0000 0.4384 1.0
C C1 2 0.0627 0.0000 0.1409 1.0
C C2 2 0.1699 0.5000 0.8834 1.0
C C3 2 0.1835 0.5000 0.2138 1.0
C C4 2 0.1908 0.0000 0.6135 1.0
C C5 2 0.2443 0.5000 0.7589 1.0
C C6 2 0.2714 0.5000 0.0982 1.0
C C7 2 0.3379 0.0000 0.5674 1.0
C C8 2 0.3419 0.5000 0.4531 1.0
C C9 2 0.4461 0.5000 0.8915 1.0
C C10 2 0.4523 0.5000 0.2294 1.0
C C11 2 0.4846 0.0000 0.8033 1.0
] |
Carbon-24 | C-172953-2094-20 | C | data_[C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [2.4910]
_cell_length_b [6.7348]
_cell_length_c [8.3476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [140.0433]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 16 0.0000 0.1855 0.0938 1.0
C C1 8 0.0000 0.0000 0.1969 1.0
] |
Carbon-24 | C-34639-131-19 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [3.5163]
_cell_length_b [3.5163]
_cell_length_c [3.5163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [43.4785]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0000 0.0000 0.5000 1.0
] |
Carbon-24 | C-170331-6356-41 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9491]
_cell_length_b [2.4817]
_cell_length_c [4.2183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [70.0253]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0190 0.5000 0.6826 1.0
C C1 4 0.0594 0.0000 0.1866 1.0
C C2 4 0.2418 0.5000 0.8893 1.0
] |
Carbon-24 | C-148223-6845-28 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.3748]
_cell_length_b [3.7911]
_cell_length_c [4.0790]
_cell_angle_alpha [108.5436]
_cell_angle_beta [100.2635]
_cell_angle_gamma [107.0333]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [45.1384]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0123 0.4840 0.3164 1.0
C C1 2 0.1839 0.1480 0.1596 1.0
C C2 2 0.3315 0.8798 0.3186 1.0
C C3 2 0.4460 0.6625 0.9710 1.0
] |
Carbon-24 | C-113039-2678-45 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.4560]
_cell_length_b [4.7681]
_cell_length_c [7.8685]
_cell_angle_alpha [97.9103]
_cell_angle_beta [94.1120]
_cell_angle_gamma [93.5371]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [90.7922]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.0330 0.0049 0.9349 1.0
C C1 1 0.1834 0.3265 0.0161 1.0
C C2 1 0.2544 0.9211 0.4173 1.0
C C3 1 0.2817 0.3900 0.4082 1.0
C C4 1 0.2938 0.6772 0.5171 1.0
C C5 1 0.3036 0.1892 0.5383 1.0
C C6 1 0.3353 0.5287 0.8748 1.0
C C7 1 0.5054 0.8287 0.9827 1.0
C C8 1 0.6466 0.7431 0.1509 1.0
C C9 1 0.7074 0.4180 0.1292 1.0
C C10 1 0.7296 0.9522 0.3066 1.0
C C11 1 0.7522 0.2981 0.2996 1.0
C C12 1 0.8198 0.7069 0.6376 1.0
C C13 1 0.8216 0.4914 0.7612 1.0
C C14 1 0.8292 0.2143 0.6512 1.0
C C15 1 0.8971 0.9814 0.7476 1.0
] |
Carbon-24 | C-172949-8358-6 | C | data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_522]
_cell_length_a [3.5160]
_cell_length_b [3.5160]
_cell_length_c [3.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [179]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [35.5249]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 6 0.2318 0.4637 0.2500 1.0
] |
Carbon-24 | C-141033-8048-51 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9466]
_cell_length_b [2.4813]
_cell_length_c [4.2199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9570]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0170 0.0000 0.6827 1.0
C C1 4 0.0613 0.5000 0.1870 1.0
C C2 4 0.2399 0.0000 0.8888 1.0
] |
Carbon-24 | C-177256-4099-10 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.2018]
_cell_length_b [2.4325]
_cell_length_c [5.6614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [57.0900]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0507 0.5000 0.7455 1.0
C C1 4 0.1158 0.0000 0.2534 1.0
] |
Carbon-24 | C-56522-2971-27 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9045]
_cell_length_b [2.4561]
_cell_length_c [6.5809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [105.0653]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0074 0.5000 0.1224 1.0
C C1 4 0.1378 0.0000 0.2088 1.0
C C2 4 0.2195 0.5000 0.9269 1.0
C C3 4 0.2299 0.0000 0.4464 1.0
] |
Carbon-24 | C-152577-7771-12 | C | data_[C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.5216]
_cell_length_b [4.8226]
_cell_length_c [5.4989]
_cell_angle_alpha [110.4065]
_cell_angle_beta [91.5351]
_cell_angle_gamma [101.6982]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [61.0241]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.0609 0.1912 0.1236 1.0
C C1 1 0.1837 0.3651 0.9397 1.0
C C2 1 0.3585 0.7137 0.0990 1.0
C C3 1 0.5109 0.8150 0.3801 1.0
C C4 1 0.5815 0.1222 0.4936 1.0
C C5 1 0.5842 0.2838 0.3059 1.0
C C6 1 0.6439 0.6080 0.4813 1.0
C C7 1 0.6768 0.3335 0.7659 1.0
C C8 1 0.7761 0.6360 0.7323 1.0
C C9 1 0.9061 0.8444 0.0045 1.0
] |
Carbon-24 | C-170346-7491-36 | C | data_[C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.5066]
_cell_length_b [4.1978]
_cell_length_c [5.5402]
_cell_angle_alpha [98.8100]
_cell_angle_beta [90.6369]
_cell_angle_gamma [90.3719]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [57.6020]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.0831 0.9676 0.4304 1.0
C C1 1 0.1908 0.6218 0.3136 1.0
C C2 1 0.3154 0.6773 0.0609 1.0
C C3 1 0.3544 0.4685 0.8191 1.0
C C4 1 0.4471 0.1013 0.8282 1.0
C C5 1 0.4689 0.9865 0.0705 1.0
C C6 1 0.5896 0.1188 0.3341 1.0
C C7 1 0.6989 0.4701 0.4074 1.0
C C8 1 0.8385 0.5741 0.6857 1.0
C C9 1 0.9504 0.9445 0.6959 1.0
] |
Carbon-24 | C-142763-5042-2 | C | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.4729]
_cell_length_b [2.4729]
_cell_length_c [4.1165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [21.8001]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.3333 0.6667 0.0630 1.0
] |
Carbon-24 | C-96665-6528-36 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [3.6464]
_cell_length_b [8.9077]
_cell_length_c [2.7043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [86.7296]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.1912 0.6732 0.4995 1.0
C C1 4 0.0000 0.0775 0.5000 1.0
] |
Carbon-24 | C-34631-1494-55 | C | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.1968]
_cell_length_b [2.4315]
_cell_length_c [3.3206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [28.1212]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1660 0.0000 0.4984 1.0
] |
Carbon-24 | C-184084-4554-34 | C | data_[C20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.4944]
_cell_length_b [4.1343]
_cell_length_c [11.8563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [122.2692]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0000 0.1839 0.2788 1.0
C C1 4 0.0000 0.2897 0.7071 1.0
C C2 4 0.0000 0.3180 0.3980 1.0
C C3 4 0.0000 0.3181 0.9490 1.0
C C4 2 0.0000 0.0000 0.6266 1.0
C C5 2 0.0000 0.5000 0.0574 1.0
] |
Carbon-24 | C-126169-9026-38 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9481]
_cell_length_b [2.4816]
_cell_length_c [4.2129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9701]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0167 0.5000 0.1826 1.0
C C1 4 0.0616 0.0000 0.6862 1.0
C C2 4 0.2419 0.5000 0.3888 1.0
] |
Carbon-24 | C-130546-1595-5 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9490]
_cell_length_b [2.4813]
_cell_length_c [4.2168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9835]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0174 0.5000 0.1825 1.0
C C1 4 0.0605 0.0000 0.6866 1.0
C C2 4 0.2401 0.5000 0.3887 1.0
] |
Carbon-24 | C-136221-5891-11 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.8620]
_cell_length_b [6.0929]
_cell_length_c [2.4261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [86.6528]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.2045 0.2171 0.7500 1.0
C C1 4 0.0000 0.0725 0.7500 1.0
] |
Carbon-24 | C-184080-2077-24 | C | data_[C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.4424]
_cell_length_b [4.6156]
_cell_length_c [6.3765]
_cell_angle_alpha [94.5514]
_cell_angle_beta [91.3372]
_cell_angle_gamma [105.3019]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [69.0412]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0460 0.0790 0.0928 1.0
C C1 2 0.2356 0.5123 0.7184 1.0
C C2 2 0.3395 0.6341 0.3154 1.0
C C3 2 0.4057 0.8416 0.7855 1.0
C C4 2 0.4935 0.9531 0.3927 1.0
] |
Carbon-24 | C-102887-506-57 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0205]
_cell_length_b [2.4850]
_cell_length_c [4.0864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [90.9321]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0574 0.5000 0.8789 1.0
C C1 4 0.0585 0.0000 0.6540 1.0
C C2 4 0.2148 0.5000 0.0598 1.0
C C3 4 0.2291 0.0000 0.5853 1.0
] |
Carbon-24 | C-96692-7228-16 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9858]
_cell_length_b [4.2406]
_cell_length_c [3.6279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [72.4858]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.1067 0.8194 0.8818 1.0
C C1 4 0.0000 0.3417 0.5000 1.0
] |
Carbon-24 | C-113068-6749-31 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [2.5043]
_cell_length_b [6.1076]
_cell_length_c [6.5184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [98.2020]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.1437 0.1788 0.2614 1.0
C C1 4 0.0664 0.0000 0.1037 1.0
C C2 4 0.2196 0.0000 0.4347 1.0
] |
Carbon-24 | C-142785-5183-57 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2437]
_cell_length_b [2.4542]
_cell_length_c [7.7107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [111.6946]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0671 0.0000 0.0953 1.0
C C1 4 0.1223 0.5000 0.5278 1.0
C C2 4 0.1330 0.5000 0.1851 1.0
C C3 4 0.2484 0.0000 0.6180 1.0
] |
Carbon-24 | C-90800-1393-21 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.4367]
_cell_length_b [4.4994]
_cell_length_c [6.2187]
_cell_angle_alpha [71.1950]
_cell_angle_beta [89.5787]
_cell_angle_gamma [74.3236]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [87.3061]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0435 0.3826 0.4533 1.0
C C1 2 0.0662 0.8970 0.4399 1.0
C C2 2 0.2471 0.3525 0.2534 1.0
C C3 2 0.2521 0.0325 0.2487 1.0
C C4 2 0.4140 0.5662 0.0872 1.0
C C5 2 0.4170 0.8943 0.0858 1.0
] |
Carbon-24 | C-189740-9333-34 | C | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.2046]
_cell_length_b [2.4273]
_cell_length_c [3.0288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [28.4080]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1661 0.0000 0.4980 1.0
] |
Carbon-24 | C-170896-9077-42 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7604]
_cell_length_b [2.4402]
_cell_length_c [4.1864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [125.6180]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0535 0.5000 0.4882 1.0
C C1 4 0.1069 0.0000 0.4846 1.0
C C2 4 0.2271 0.0000 0.5578 1.0
C C3 4 0.2478 0.0000 0.9193 1.0
] |
Carbon-24 | C-41264-888-3 | C | data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_122]
_cell_length_a [3.5151]
_cell_length_b [3.5151]
_cell_length_c [3.3179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [178]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [35.5035]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 6 0.2322 0.4643 0.7500 1.0
] |
Carbon-24 | C-194844-3110-45 | C | data_[C18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.1505]
_cell_length_b [2.4580]
_cell_length_c [7.5185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [C]
_chemical_formula_sum '[C18]'
_cell_volume [121.9129]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.0297 0.0000 0.4060 1.0
C C1 1 0.0578 0.0000 0.9445 1.0
C C2 1 0.1484 0.5000 0.4661 1.0
C C3 1 0.2814 0.0000 0.0304 1.0
C C4 1 0.3119 0.5000 0.6274 1.0
C C5 1 0.3853 0.5000 0.1394 1.0
C C6 1 0.4194 0.0000 0.7167 1.0
C C7 1 0.4491 0.0000 0.9259 1.0
C C8 1 0.4677 0.5000 0.3499 1.0
C C9 1 0.5181 0.0000 0.4463 1.0
C C10 1 0.5437 0.5000 0.0361 1.0
C C11 1 0.6157 0.0000 0.6669 1.0
C C12 1 0.7491 0.5000 0.7221 1.0
C C13 1 0.7590 0.5000 0.1523 1.0
C C14 1 0.8524 0.0000 0.2205 1.0
C C15 1 0.8620 0.5000 0.5910 1.0
C C16 1 0.9091 0.0000 0.5329 1.0
C C17 1 0.9539 0.5000 0.8904 1.0
] |
Carbon-24 | C-126167-1633-18 | C | data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.4291]
_cell_length_b [2.4299]
_cell_length_c [8.4041]
_cell_angle_alpha [89.2333]
_cell_angle_beta [89.1332]
_cell_angle_gamma [60.0126]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [42.9591]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0295 0.0021 0.6678 1.0
C C1 2 0.3430 0.3147 0.9987 1.0
C C2 2 0.3630 0.3355 0.6685 1.0
] |
Carbon-24 | C-193946-2107-9 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9478]
_cell_length_b [2.4810]
_cell_length_c [4.2188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9877]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0189 0.5000 0.1825 1.0
C C1 4 0.0592 0.0000 0.6863 1.0
C C2 4 0.2416 0.5000 0.3887 1.0
] |
Carbon-24 | C-56512-1663-46 | C | data_[C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.4243]
_cell_length_b [2.4248]
_cell_length_c [2.9772]
_cell_angle_alpha [94.3804]
_cell_angle_beta [104.3146]
_cell_angle_gamma [119.8791]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C2]'
_cell_volume [14.2829]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.1669 0.3336 0.0003 1.0
] |
Carbon-24 | C-13906-5787-43 | C | data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.3066]
_cell_length_b [3.6411]
_cell_length_c [4.0672]
_cell_angle_alpha [114.5070]
_cell_angle_beta [99.1242]
_cell_angle_gamma [92.3098]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [43.6849]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.1536 0.0168 0.1537 1.0
C C1 2 0.1538 0.6365 0.1539 1.0
C C2 2 0.3455 0.4234 0.3467 1.0
] |
Carbon-24 | C-34633-9015-5 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.4687]
_cell_length_b [3.7844]
_cell_length_c [5.1141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [47.7791]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0000 0.1856 0.4403 1.0
C C1 2 0.0000 0.3062 0.7152 1.0
C C2 2 0.5000 0.2001 0.8753 1.0
C C3 1 0.0000 0.5000 0.2551 1.0
C C4 1 0.5000 0.5000 0.0825 1.0
] |
Carbon-24 | C-102915-7408-34 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.4919]
_cell_length_b [2.4563]
_cell_length_c [6.9848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [129.7123]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0885 0.5000 0.1035 1.0
C C1 4 0.1172 0.0000 0.2298 1.0
C C2 4 0.2206 0.0000 0.4430 1.0
C C3 4 0.2248 0.5000 0.0210 1.0
] |
Carbon-24 | C-177252-751-7 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2327]
_cell_length_b [2.4844]
_cell_length_c [5.2241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [92.6307]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0281 0.0000 0.6436 1.0
C C1 4 0.0997 0.5000 0.0286 1.0
C C2 4 0.1392 0.5000 0.7498 1.0
C C3 4 0.1468 0.0000 0.1936 1.0
] |
Carbon-24 | C-13661-7792-24 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.2035]
_cell_length_b [2.4374]
_cell_length_c [8.4879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [86.6244]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.0041 0.0000 0.6859 1.0
C C1 1 0.0654 0.5000 0.2539 1.0
C C2 1 0.0713 0.0000 0.1737 1.0
C C3 1 0.1098 0.0000 0.0099 1.0
C C4 1 0.1173 0.5000 0.4293 1.0
C C5 1 0.1301 0.5000 0.9312 1.0
C C6 1 0.1675 0.5000 0.7593 1.0
C C7 1 0.4701 0.5000 0.4392 1.0
C C8 1 0.5161 0.5000 0.7482 1.0
C C9 1 0.6289 0.0000 0.4501 1.0
C C10 1 0.6705 0.0000 0.7346 1.0
C C11 1 0.9771 0.0000 0.4993 1.0
] |
Carbon-24 | C-13677-4233-3 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9015]
_cell_length_b [2.4566]
_cell_length_c [6.4397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [104.4433]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0033 0.0000 0.1239 1.0
C C1 4 0.1267 0.5000 0.2108 1.0
C C2 4 0.2213 0.0000 0.9272 1.0
C C3 4 0.2243 0.5000 0.4470 1.0
] |
Carbon-24 | C-56489-4783-59 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.2040]
_cell_length_b [2.4316]
_cell_length_c [5.7098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [57.1582]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.1670 0.2183 0.2511 1.0
] |
Carbon-24 | C-148258-4740-53 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.4537]
_cell_length_b [4.3342]
_cell_length_c [6.8275]
_cell_angle_alpha [105.5260]
_cell_angle_beta [92.8091]
_cell_angle_gamma [100.0920]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [68.5259]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0253 0.0476 0.3950 1.0
C C1 2 0.0578 0.3570 0.0430 1.0
C C2 2 0.2106 0.4231 0.4359 1.0
C C3 2 0.2472 0.5317 0.2541 1.0
C C4 2 0.4593 0.8883 0.2735 1.0
C C5 2 0.4744 0.8556 0.0389 1.0
] |
Carbon-24 | C-73669-4812-64 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7303]
_cell_length_b [4.4521]
_cell_length_c [4.8550]
_cell_angle_alpha [105.7153]
_cell_angle_beta [111.2858]
_cell_angle_gamma [91.5313]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [71.6141]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.1768 0.8341 0.8377 1.0
C C1 2 0.2109 0.8422 0.1783 1.0
C C2 2 0.2147 0.1943 0.8637 1.0
C C3 2 0.2633 0.1964 0.3446 1.0
C C4 2 0.4289 0.3060 0.6906 1.0
C C5 2 0.4898 0.3395 0.2002 1.0
] |
Carbon-24 | C-141022-7340-32 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [3.5169]
_cell_length_b [3.5169]
_cell_length_c [3.5169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [43.4988]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0000 0.0000 0.5000 1.0
] |
Carbon-24 | C-170882-2973-49 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.3753]
_cell_length_b [3.7906]
_cell_length_c [4.0786]
_cell_angle_alpha [108.5344]
_cell_angle_beta [100.2545]
_cell_angle_gamma [107.0449]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [45.1358]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0114 0.9836 0.3160 1.0
C C1 2 0.1835 0.6474 0.1593 1.0
C C2 2 0.3316 0.3801 0.3193 1.0
C C3 2 0.4463 0.1634 0.9717 1.0
] |
Carbon-24 | C-57169-8585-42 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7613]
_cell_length_b [5.3966]
_cell_length_c [5.6868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [115.4347]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.1860 0.0000 0.2700 1.0
C C1 4 0.0000 0.5000 0.3808 1.0
C C2 4 0.1811 0.5000 0.0000 1.0
] |
Carbon-24 | C-145325-7931-19 | C | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.2016]
_cell_length_b [2.4320]
_cell_length_c [3.0862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [29.1066]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1663 0.5000 0.4992 1.0
] |
Carbon-24 | C-90863-258-34 | C | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.2082]
_cell_length_b [2.4256]
_cell_length_c [3.0832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [29.0831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1663 0.0000 0.4992 1.0
] |
Carbon-24 | C-157683-5975-3 | C | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.2046]
_cell_length_b [2.4319]
_cell_length_c [3.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [29.0075]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1662 0.0000 0.4986 1.0
] |
Carbon-24 | C-157711-6174-17 | C | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.2120]
_cell_length_b [2.4245]
_cell_length_c [3.0610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [28.9331]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1667 0.5000 0.9995 1.0
] |
Carbon-24 | C-145309-7611-37 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [2.5043]
_cell_length_b [4.7871]
_cell_length_c [4.1608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [49.8802]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0000 0.0853 0.8537 1.0
] |
Carbon-24 | C-141033-8048-6 | C | data_[C18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.4775]
_cell_length_b [2.4775]
_cell_length_c [18.4361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [C]
_chemical_formula_sum '[C18]'
_cell_volume [98.0009]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 6 0.0000 0.0000 0.0409 1.0
C C1 6 0.0000 0.0000 0.1809 1.0
C C2 6 0.0000 0.0000 0.2641 1.0
] |
Carbon-24 | C-172917-5417-34 | C | data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_522]
_cell_length_a [3.5170]
_cell_length_b [3.5170]
_cell_length_c [3.3190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [179]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [35.5532]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 6 0.2319 0.4638 0.7500 1.0
] |
Carbon-24 | C-73626-2668-29 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [3.5168]
_cell_length_b [3.5168]
_cell_length_c [3.5168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [43.4953]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0000 0.0000 0.5000 1.0
] |
Carbon-24 | C-73653-6772-6 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6468]
_cell_length_b [2.4828]
_cell_length_c [6.2896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [103.6089]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0126 0.5000 0.8965 1.0
C C1 4 0.0147 0.0000 0.7677 1.0
C C2 4 0.1793 0.0000 0.3757 1.0
C C3 4 0.1915 0.0000 0.6262 1.0
] |
Carbon-24 | C-193911-8410-33 | C | data_[C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.4017]
_cell_length_b [3.4524]
_cell_length_c [5.3429]
_cell_angle_alpha [97.4218]
_cell_angle_beta [98.0181]
_cell_angle_gamma [92.1672]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [61.5123]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0952 0.6247 0.4229 1.0
C C1 2 0.1462 0.3706 0.0044 1.0
C C2 2 0.2596 0.2656 0.7494 1.0
C C3 2 0.3820 0.4081 0.2611 1.0
C C4 2 0.3921 0.9071 0.5993 1.0
] |
Carbon-24 | C-96694-8817-9 | C | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.2044]
_cell_length_b [2.4310]
_cell_length_c [3.1094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [29.1873]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1660 0.5000 0.9990 1.0
] |
Carbon-24 | C-57126-7464-52 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1285]
_cell_length_b [2.4251]
_cell_length_c [4.1522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [114.7976]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0471 0.5000 0.1572 1.0
C C1 4 0.0962 0.0000 0.3032 1.0
C C2 4 0.2201 0.0000 0.5435 1.0
C C3 4 0.2424 0.0000 0.9135 1.0
] |
Carbon-24 | C-136212-1087-54 | C | data_[C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.5136]
_cell_length_b [4.6266]
_cell_length_c [5.4775]
_cell_angle_alpha [68.2755]
_cell_angle_beta [87.1637]
_cell_angle_gamma [81.4779]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [58.5216]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.0949 0.1738 0.1265 1.0
C C1 1 0.1129 0.0594 0.3840 1.0
C C2 1 0.3144 0.7215 0.4841 1.0
C C3 1 0.3165 0.9558 0.9885 1.0
C C4 1 0.3780 0.5129 0.7703 1.0
C C5 1 0.4064 0.2035 0.7165 1.0
C C6 1 0.8507 0.7415 0.0727 1.0
C C7 1 0.8566 0.6047 0.3783 1.0
C C8 1 0.8915 0.4982 0.9390 1.0
C C9 1 0.9313 0.2456 0.5438 1.0
] |
Carbon-24 | C-170877-2118-28 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [2.5229]
_cell_length_b [9.5723]
_cell_length_c [3.9902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [94.9693]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0510 0.0637 0.9266 1.0
C C1 8 0.2239 0.1892 0.1292 1.0
] |
Carbon-24 | C-134164-924-5 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0215]
_cell_length_b [2.4847]
_cell_length_c [4.0858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [90.9199]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0564 0.5000 0.3786 1.0
C C1 4 0.0576 0.0000 0.1531 1.0
C C2 4 0.2135 0.5000 0.5598 1.0
C C3 4 0.2284 0.0000 0.0845 1.0
] |
Carbon-24 | C-102891-3492-24 | C | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [2.4306]
_cell_length_b [4.2000]
_cell_length_c [3.0286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [28.6771]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0000 0.3326 0.0000 1.0
] |
Carbon-24 | C-80160-4880-28 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.2614]
_cell_length_b [2.4984]
_cell_length_c [4.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [47.9721]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.1684 0.0000 0.3699 1.0
C C1 2 0.2130 0.0000 0.7104 1.0
C C2 2 0.3532 0.5000 0.3444 1.0
C C3 2 0.4177 0.5000 0.8358 1.0
] |
Carbon-24 | C-145343-7716-27 | C | data_[C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9326]
_cell_length_b [2.4898]
_cell_length_c [4.9459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [136.9793]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0190 0.0000 0.1538 1.0
C C1 4 0.0646 0.5000 0.5637 1.0
C C2 4 0.0918 0.5000 0.2981 1.0
C C3 4 0.0937 0.0000 0.7448 1.0
C C4 4 0.2272 0.5000 0.3963 1.0
C C5 4 0.2281 0.0000 0.9054 1.0
] |
Carbon-24 | C-126159-6870-50 | C | data_[C20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [3.6543]
_cell_length_b [5.9035]
_cell_length_c [5.6856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [121.6446]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.1047 0.3210 0.0507 1.0
C C1 8 0.1437 0.4382 0.6559 1.0
C C2 4 0.0000 0.1775 0.2500 1.0
] |
Carbon-24 | C-170366-7168-5 | C | data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_122]
_cell_length_a [3.5171]
_cell_length_b [3.5171]
_cell_length_c [3.3194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [178]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [35.5597]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 6 0.2319 0.4639 0.2500 1.0
] |
Carbon-24 | C-13679-1830-42 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.4594]
_cell_length_b [5.2736]
_cell_length_c [7.4990]
_cell_angle_alpha [73.2536]
_cell_angle_beta [86.2146]
_cell_angle_gamma [89.9740]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [92.9145]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.0896 0.4475 0.2685 1.0
C C1 1 0.1170 0.1923 0.4204 1.0
C C2 1 0.1385 0.7203 0.8947 1.0
C C3 1 0.1462 0.1808 0.6261 1.0
C C4 1 0.1535 0.8938 0.7034 1.0
C C5 1 0.1579 0.4163 0.8868 1.0
C C6 1 0.2164 0.4188 0.6784 1.0
C C7 1 0.5532 0.8564 0.2929 1.0
C C8 1 0.5992 0.9822 0.0899 1.0
C C9 1 0.6083 0.4699 0.1483 1.0
C C10 1 0.6197 0.0291 0.4156 1.0
C C11 1 0.6223 0.7487 0.0041 1.0
C C12 1 0.6287 0.2916 0.0048 1.0
C C13 1 0.6689 0.8327 0.6059 1.0
C C14 1 0.7640 0.5739 0.5781 1.0
C C15 1 0.9993 0.6704 0.3579 1.0
] |
Carbon-24 | C-136208-4716-30 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [3.5160]
_cell_length_b [3.5160]
_cell_length_c [3.5160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [43.4668]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0000 0.0000 0.0000 1.0
] |
Carbon-24 | C-41300-4225-17 | C | data_[C28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1254]
_cell_length_b [2.4838]
_cell_length_c [6.6312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C28]'
_cell_volume [156.8356]
_cell_formula_units_Z [28]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0069 0.5000 0.1131 1.0
C C1 4 0.0392 0.0000 0.4398 1.0
C C2 4 0.0531 0.0000 0.8406 1.0
C C3 4 0.1310 0.5000 0.4986 1.0
C C4 4 0.1576 0.5000 0.2917 1.0
C C5 4 0.2154 0.0000 0.0148 1.0
C C6 4 0.2292 0.0000 0.2705 1.0
] |
Carbon-24 | C-13897-9657-2 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7220]
_cell_length_b [7.6383]
_cell_length_c [2.4751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [70.3648]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.2043 0.1944 0.2500 1.0
C C1 4 0.0000 0.4446 0.7500 1.0
] |
Carbon-24 | C-90858-8157-22 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2313]
_cell_length_b [2.4531]
_cell_length_c [7.5508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [110.3718]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0731 0.0000 0.0927 1.0
C C1 4 0.1227 0.5000 0.5288 1.0
C C2 4 0.1389 0.5000 0.1829 1.0
C C3 4 0.2431 0.0000 0.6198 1.0
] |
Carbon-24 | C-53801-6753-41 | C | data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.4315]
_cell_length_b [2.4315]
_cell_length_c [8.4306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [43.1659]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 6 0.0000 0.0000 0.3341 1.0
] |
Carbon-24 | C-184058-8674-46 | C | data_[C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.3577]
_cell_length_b [3.4554]
_cell_length_c [5.3794]
_cell_angle_alpha [98.1845]
_cell_angle_beta [98.8403]
_cell_angle_gamma [90.7675]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [61.0025]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.1939 0.8112 0.1929 1.0
C C1 1 0.1985 0.4515 0.7830 1.0
C C2 1 0.2944 0.8788 0.4771 1.0
C C3 1 0.4347 0.4978 0.0558 1.0
C C4 1 0.4885 0.5658 0.6134 1.0
C C5 1 0.5243 0.1366 0.1731 1.0
C C6 1 0.6144 0.1919 0.4712 1.0
C C7 1 0.7809 0.8187 0.0526 1.0
C C8 1 0.8629 0.7575 0.7801 1.0
C C9 1 0.9950 0.0736 0.6354 1.0
] |
Carbon-24 | C-47618-2147-59 | C | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.4299]
_cell_length_b [2.4287]
_cell_length_c [5.7098]
_cell_angle_alpha [83.4407]
_cell_angle_beta [81.8677]
_cell_angle_gamma [59.9706]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [28.8424]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0561 0.0338 0.7581 1.0
C C1 2 0.2770 0.2996 0.2426 1.0
] |
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