Database
stringclasses 1
value | Material ID
stringlengths 12
16
| Reduced Formula
stringclasses 1
value | CIF
stringlengths 761
1.7k
|
|---|---|---|---|
Carbon-24 | C-136210-9760-15 | 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 [2.4829]
_cell_length_b [3.8407]
_cell_length_c [3.7478]
_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 [35.7388]
_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 0.2055 0.8819 1.0
C C1 2 0.2500 0.5000 0.6143 1.0
] |
Carbon-24 | C-141063-6212-2 | 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 [Pm]
_cell_length_a [4.2362]
_cell_length_b [2.4619]
_cell_length_c [8.9035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [C]
_chemical_formula_sum '[C14]'
_cell_volume [91.3404]
_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 0.0557 0.5000 0.7093 1.0
C C1 1 0.0954 0.5000 0.4553 1.0
C C2 1 0.1021 0.0000 0.2104 1.0
C C3 1 0.2463 0.0000 0.6971 1.0
C C4 1 0.2751 0.0000 0.5210 1.0
C C5 1 0.4605 0.0000 0.2361 1.0
C C6 1 0.6100 0.0000 0.7406 1.0
C C7 1 0.6202 0.5000 0.2484 1.0
C C8 1 0.6388 0.0000 0.5654 1.0
C C9 1 0.7893 0.5000 0.8046 1.0
C C10 1 0.8290 0.5000 0.5505 1.0
C C11 1 0.9110 0.5000 0.9694 1.0
C C12 1 0.9739 0.0000 0.0428 1.0
C C13 1 0.9800 0.5000 0.2814 1.0
] |
Carbon-24 | C-193922-5339-23 | 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 [6.3430]
_cell_length_b [2.4600]
_cell_length_c [5.3187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [82.4269]
_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 0.1150 0.5000 0.0334 1.0
C C1 4 0.2125 0.0000 0.1605 1.0
C C2 4 0.2448 0.0000 0.4365 1.0
] |
Carbon-24 | C-113056-5626-48 | 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 [P1]
_cell_length_a [2.4587]
_cell_length_b [4.4506]
_cell_length_c [6.7216]
_cell_angle_alpha [102.6278]
_cell_angle_beta [94.6372]
_cell_angle_gamma [103.2431]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.1962]
_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 0.0179 0.0486 0.6859 1.0
C C1 1 0.0603 0.3322 0.6203 1.0
C C2 1 0.1809 0.6590 0.4068 1.0
C C3 1 0.2018 0.7746 0.2139 1.0
C C4 1 0.2147 0.9915 0.8875 1.0
C C5 1 0.3993 0.1496 0.2630 1.0
C C6 1 0.4175 0.2665 0.0664 1.0
C C7 1 0.6098 0.6292 0.0870 1.0
C C8 1 0.6373 0.5347 0.6858 1.0
C C9 1 0.6577 0.7621 0.8945 1.0
C C10 1 0.7492 0.7516 0.5407 1.0
C C11 1 0.9913 0.2958 0.3831 1.0
] |
Carbon-24 | C-170882-2973-34 | 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 [2.5142]
_cell_length_b [4.5882]
_cell_length_c [6.4860]
_cell_angle_alpha [104.7934]
_cell_angle_beta [96.9899]
_cell_angle_gamma [104.6060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [68.6036]
_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 0.0048 0.4527 0.1081 1.0
C C1 2 0.1656 0.0304 0.7293 1.0
C C2 2 0.1887 0.9261 0.9350 1.0
C C3 2 0.3923 0.3943 0.7678 1.0
C C4 2 0.4451 0.0752 0.4110 1.0
C C5 2 0.4631 0.3852 0.5402 1.0
] |
Carbon-24 | C-53840-4050-28 | 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 [8.7451]
_cell_length_b [2.4507]
_cell_length_c [3.9226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [83.7472]
_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 0.0344 0.0000 0.3566 1.0
C C1 4 0.0627 0.5000 0.1690 1.0
C C2 4 0.2160 0.5000 0.0344 1.0
] |
Carbon-24 | C-101107-3285-59 | 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 [2.5221]
_cell_length_b [6.3667]
_cell_length_c [6.5332]
_cell_angle_alpha [87.9906]
_cell_angle_beta [82.6049]
_cell_angle_gamma [81.9997]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C18]'
_cell_volume [103.0045]
_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 0.0427 0.2028 0.8201 1.0
C C1 1 0.0720 0.1305 0.0304 1.0
C C2 1 0.2033 0.8842 0.0293 1.0
C C3 1 0.3541 0.7779 0.8159 1.0
C C4 1 0.3944 0.4701 0.0969 1.0
C C5 1 0.4341 0.5321 0.8602 1.0
C C6 1 0.4408 0.1432 0.3594 1.0
C C7 1 0.4880 0.2241 0.1351 1.0
C C8 1 0.5198 0.8996 0.3584 1.0
C C9 1 0.6891 0.8111 0.1428 1.0
C C10 1 0.8302 0.5721 0.1886 1.0
C C11 1 0.8751 0.0875 0.6811 1.0
C C12 1 0.8837 0.2055 0.4806 1.0
C C13 1 0.8861 0.8525 0.6951 1.0
C C14 1 0.9221 0.5819 0.4112 1.0
C C15 1 0.9274 0.4245 0.5428 1.0
C C16 1 0.9884 0.8008 0.4640 1.0
C C17 1 0.9923 0.4307 0.7669 1.0
] |
Carbon-24 | C-90800-1393-35 | 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 [2.4732]
_cell_length_b [2.4732]
_cell_length_c [4.1193]
_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 [21.8212]
_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 0.5630 1.0
] |
Carbon-24 | C-172914-2327-14 | 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 [3.5128]
_cell_length_b [4.1972]
_cell_length_c [4.6122]
_cell_angle_alpha [113.2933]
_cell_angle_beta [93.4560]
_cell_angle_gamma [100.7838]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [60.6749]
_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 0.0677 0.1018 0.8914 1.0
C C1 2 0.2659 0.8246 0.2839 1.0
C C2 2 0.3254 0.9124 0.6515 1.0
C C3 2 0.3564 0.4606 0.1033 1.0
C C4 2 0.4555 0.5983 0.6404 1.0
] |
Carbon-24 | C-170908-5383-27 | 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 [4.0588]
_cell_length_b [2.4873]
_cell_length_c [4.6957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [45.5663]
_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 0.1663 0.0000 0.9647 1.0
C C1 2 0.1743 0.0000 0.6178 1.0
C C2 2 0.3676 0.5000 0.0796 1.0
C C3 2 0.3995 0.5000 0.6126 1.0
] |
Carbon-24 | C-56485-2380-44 | 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 [P-1]
_cell_length_a [2.5230]
_cell_length_b [4.3060]
_cell_length_c [4.4554]
_cell_angle_alpha [103.0693]
_cell_angle_beta [97.5822]
_cell_angle_gamma [94.6385]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [46.4291]
_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 0.0253 0.6591 0.4555 1.0
C C1 2 0.0762 0.6283 0.1152 1.0
C C2 2 0.2608 0.9618 0.0839 1.0
C C3 2 0.4360 0.1407 0.4236 1.0
] |
Carbon-24 | C-101121-514-62 | C | data_[C48]
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 [14.3733]
_cell_length_b [2.5013]
_cell_length_c [7.9789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C48]'
_cell_volume [282.8120]
_cell_formula_units_Z [48]
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 0.0192 0.0000 0.6159 1.0
C C1 2 0.0377 0.0000 0.0636 1.0
C C2 2 0.0748 0.0000 0.8991 1.0
C C3 2 0.0846 0.5000 0.6406 1.0
C C4 2 0.0851 0.5000 0.3293 1.0
C C5 2 0.1067 0.0000 0.2306 1.0
C C6 2 0.1207 0.5000 0.8482 1.0
C C7 2 0.1492 0.5000 0.5049 1.0
C C8 2 0.2117 0.0000 0.2087 1.0
C C9 2 0.2130 0.0000 0.5185 1.0
C C10 2 0.2218 0.5000 0.9291 1.0
C C11 2 0.2431 0.5000 0.1211 1.0
C C12 2 0.2590 0.0000 0.8646 1.0
C C13 2 0.2669 0.0000 0.6840 1.0
C C14 2 0.2794 0.0000 0.3878 1.0
C C15 2 0.3417 0.5000 0.3818 1.0
C C16 2 0.3432 0.0000 0.7903 1.0
C C17 2 0.3500 0.5000 0.1882 1.0
C C18 2 0.4089 0.0000 0.1702 1.0
C C19 2 0.4402 0.0000 0.8411 1.0
C C20 2 0.4536 0.5000 0.4399 1.0
C C21 2 0.4739 0.0000 0.0391 1.0
C C22 2 0.4797 0.0000 0.3449 1.0
C C23 2 0.4834 0.5000 0.7820 1.0
] |
Carbon-24 | C-57120-3338-23 | 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 [2.4641]
_cell_length_b [5.6149]
_cell_length_c [6.7674]
_cell_angle_alpha [88.1204]
_cell_angle_beta [82.6627]
_cell_angle_gamma [82.9771]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [92.1550]
_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 0.1564 0.4190 0.6475 1.0
C C1 1 0.1966 0.6499 0.3138 1.0
C C2 1 0.2259 0.4028 0.4183 1.0
C C3 1 0.2843 0.6276 0.0871 1.0
C C4 1 0.3017 0.8786 0.9780 1.0
C C5 1 0.4092 0.9232 0.5766 1.0
C C6 1 0.4093 0.7775 0.7663 1.0
C C7 1 0.6207 0.8026 0.3691 1.0
C C8 1 0.7062 0.0359 0.2519 1.0
C C9 1 0.7094 0.2746 0.7178 1.0
C C10 1 0.7461 0.0252 0.0364 1.0
C C11 1 0.7533 0.2582 0.9331 1.0
C C12 1 0.7755 0.2374 0.3831 1.0
C C13 1 0.8372 0.0797 0.5734 1.0
C C14 1 0.8393 0.5095 0.9932 1.0
C C15 1 0.9583 0.6258 0.7776 1.0
] |
Carbon-24 | C-40102-7970-27 | 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 [3.7228]
_cell_length_b [7.6382]
_cell_length_c [2.4754]
_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 [70.3901]
_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 0.2040 0.3058 0.2500 1.0
C C1 4 0.0000 0.0553 0.7500 1.0
] |
Carbon-24 | C-137399-7235-5 | 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 [6.2570]
_cell_length_b [2.4796]
_cell_length_c [6.9158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [C]
_chemical_formula_sum '[C18]'
_cell_volume [104.6966]
_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 0.0179 0.5000 0.4274 1.0
C C1 1 0.0782 0.0000 0.7369 1.0
C C2 1 0.1386 0.0000 0.1335 1.0
C C3 1 0.2621 0.5000 0.5305 1.0
C C4 1 0.2859 0.5000 0.1738 1.0
C C5 1 0.2886 0.0000 0.6670 1.0
C C6 1 0.4025 0.5000 0.3855 1.0
C C7 1 0.5097 0.0000 0.7938 1.0
C C8 1 0.5424 0.0000 0.4163 1.0
C C9 1 0.5582 0.5000 0.1237 1.0
C C10 1 0.5913 0.5000 0.9175 1.0
C C11 1 0.6457 0.0000 0.6299 1.0
C C12 1 0.6654 0.0000 0.2380 1.0
C C13 1 0.7691 0.5000 0.6803 1.0
C C14 1 0.8384 0.5000 0.9012 1.0
C C15 1 0.9502 0.0000 0.3031 1.0
C C16 1 0.9724 0.5000 0.6297 1.0
C C17 1 0.9840 0.0000 0.9360 1.0
] |
Carbon-24 | C-170908-5383-14 | 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 [4.2606]
_cell_length_b [2.4992]
_cell_length_c [4.8387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [47.9807]
_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 0.0814 0.5000 0.6637 1.0
C C1 2 0.1474 0.5000 0.1560 1.0
C C2 2 0.2862 0.0000 0.7893 1.0
C C3 2 0.3315 0.0000 0.1295 1.0
] |
Carbon-24 | C-34631-1494-53 | 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 [2.5085]
_cell_length_b [4.8183]
_cell_length_c [4.1466]
_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 [50.1183]
_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 0.0859 0.6462 1.0
] |
Carbon-24 | C-57137-3912-36 | 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 [12.1844]
_cell_length_b [2.4290]
_cell_length_c [4.1563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [117.0618]
_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 0.0481 0.5000 0.9417 1.0
C C1 4 0.0978 0.0000 0.8957 1.0
C C2 4 0.2216 0.0000 0.8998 1.0
C C3 4 0.2419 0.0000 0.5676 1.0
] |
Carbon-24 | C-130540-5836-49 | 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 [2.7955]
_cell_length_b [3.6252]
_cell_length_c [4.8285]
_cell_angle_alpha [112.0237]
_cell_angle_beta [97.1679]
_cell_angle_gamma [96.3749]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [44.3406]
_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 0.4989 0.9813 0.8452 1.0
C C1 2 0.4996 0.3636 0.8451 1.0
C C2 2 0.4996 0.5772 0.6551 1.0
] |
Carbon-24 | C-176635-5996-20 | 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 [12.0113]
_cell_length_b [2.4620]
_cell_length_c [6.8481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C28]'
_cell_volume [176.2461]
_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 0.0061 0.0000 0.6016 1.0
C C1 4 0.0297 0.5000 0.7336 1.0
C C2 4 0.0461 0.5000 0.1315 1.0
C C3 4 0.1318 0.0000 0.2003 1.0
C C4 4 0.1661 0.5000 0.9159 1.0
C C5 4 0.1979 0.0000 0.0609 1.0
C C6 4 0.2273 0.0000 0.4461 1.0
] |
Carbon-24 | C-40140-2962-32 | 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 [Amm2]
_cell_length_a [2.4806]
_cell_length_b [5.4644]
_cell_length_c [8.4705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [114.8203]
_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 0.1377 0.8761 1.0
C C1 4 0.0000 0.2331 0.6970 1.0
C C2 4 0.5000 0.1464 0.6131 1.0
C C3 4 0.5000 0.2341 0.4403 1.0
C C4 2 0.0000 0.0000 0.2464 1.0
C C5 2 0.5000 0.0000 0.3480 1.0
] |
Carbon-24 | C-193930-7354-10 | 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 [2.6786]
_cell_length_b [3.6393]
_cell_length_c [4.8019]
_cell_angle_alpha [111.8767]
_cell_angle_beta [92.9960]
_cell_angle_gamma [95.0209]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [43.0904]
_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 0.4986 0.4822 0.8463 1.0
C C1 2 0.4991 0.8651 0.8467 1.0
C C2 2 0.4996 0.9219 0.3458 1.0
] |
Carbon-24 | C-107760-8155-1 | 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 [Cmcm]
_cell_length_a [2.5315]
_cell_length_b [9.2323]
_cell_length_c [4.1593]
_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 '[C16]'
_cell_volume [97.2091]
_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 0.0000 0.2929 0.5652 1.0
C C1 8 0.0000 0.4376 0.0835 1.0
] |
Carbon-24 | C-170333-3244-8 | 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 [Pmm2]
_cell_length_a [2.5149]
_cell_length_b [4.2312]
_cell_length_c [5.5933]
_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 '[C10]'
_cell_volume [59.5175]
_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 0.0000 0.1614 0.5166 1.0
C C1 2 0.0000 0.3149 0.7541 1.0
C C2 2 0.0000 0.3196 0.2884 1.0
C C3 2 0.5000 0.1824 0.8861 1.0
C C4 2 0.5000 0.3177 0.1315 1.0
] |
Carbon-24 | C-134173-4385-19 | 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 [3.5164]
_cell_length_b [3.5164]
_cell_length_c [3.5164]
_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 [43.4809]
_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-40126-7915-50 | 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 [6.3290]
_cell_length_b [2.4615]
_cell_length_c [5.3073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [82.3682]
_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 0.1133 0.0000 0.0349 1.0
C C1 4 0.2091 0.5000 0.1612 1.0
C C2 4 0.2426 0.5000 0.4367 1.0
] |
Carbon-24 | C-130534-5496-37 | 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 [2.4394]
_cell_length_b [12.8279]
_cell_length_c [4.2263]
_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 [132.2526]
_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 0.0597 0.4909 1.0
C C1 4 0.0000 0.0967 0.8345 1.0
C C2 4 0.0000 0.2786 0.3842 1.0
C C3 4 0.0000 0.3888 0.3426 1.0
C C4 4 0.0000 0.3961 0.9914 1.0
] |
Carbon-24 | C-142757-9743-7 | 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 [2.4280]
_cell_length_b [2.4280]
_cell_length_c [8.4690]
_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 [43.2355]
_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 0.1665 1.0
] |
Carbon-24 | C-126181-8319-23 | 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 [6.9480]
_cell_length_b [2.4819]
_cell_length_c [4.2222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [70.0377]
_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 0.0632 0.0000 0.6867 1.0
C C2 4 0.2420 0.5000 0.3892 1.0
] |
Carbon-24 | C-53804-8031-30 | 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 [Amm2]
_cell_length_a [2.4504]
_cell_length_b [4.9012]
_cell_length_c [9.7314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [116.8741]
_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 0.1625 0.4308 1.0
C C1 4 0.0000 0.2381 0.5764 1.0
C C2 4 0.5000 0.2339 0.3453 1.0
C C3 2 0.0000 0.0000 0.1484 1.0
C C4 2 0.0000 0.0000 0.6707 1.0
C C5 2 0.5000 0.0000 0.2427 1.0
C C6 2 0.5000 0.0000 0.7674 1.0
] |
Carbon-24 | C-170920-9068-46 | 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 [2.4264]
_cell_length_b [2.4264]
_cell_length_c [8.4019]
_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 [42.8397]
_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 0.3338 1.0
] |
Carbon-24 | C-76030-274-7 | 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 [Pmma]
_cell_length_a [2.4711]
_cell_length_b [2.5410]
_cell_length_c [7.7294]
_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 '[C8]'
_cell_volume [48.5342]
_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 0.2500 0.0000 0.0559 1.0
C C1 2 0.2500 0.5000 0.1735 1.0
C C2 2 0.2500 0.5000 0.5460 1.0
C C3 2 0.2500 0.5000 0.7233 1.0
] |
Carbon-24 | C-152591-5216-24 | 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 [Fmm2]
_cell_length_a [2.4301]
_cell_length_b [16.7681]
_cell_length_c [4.2075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [171.4481]
_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 0.0000 0.1646 0.3126 1.0
C C1 8 0.0000 0.1648 0.6462 1.0
C C2 4 0.0000 0.0000 0.3151 1.0
C C3 4 0.0000 0.0000 0.9820 1.0
] |
Carbon-24 | C-28256-8272-40 | 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 [2.4612]
_cell_length_b [4.2209]
_cell_length_c [5.5665]
_cell_angle_alpha [98.9230]
_cell_angle_beta [90.5370]
_cell_angle_gamma [90.6829]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [57.1186]
_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 0.0412 0.2901 0.3785 1.0
C C1 1 0.1236 0.9264 0.3863 1.0
C C2 1 0.1500 0.8177 0.6270 1.0
C C3 1 0.2691 0.9439 0.8906 1.0
C C4 1 0.3815 0.2933 0.9666 1.0
C C5 1 0.5226 0.3971 0.2440 1.0
C C6 1 0.6297 0.7678 0.2528 1.0
C C7 1 0.7601 0.7901 0.9874 1.0
C C8 1 0.8706 0.4451 0.8704 1.0
C C9 1 0.9996 0.4925 0.6179 1.0
] |
Carbon-24 | C-142755-3271-47 | 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 [3.5159]
_cell_length_b [3.5159]
_cell_length_c [3.5159]
_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 [43.4610]
_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-176663-4376-7 | 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 [6.7342]
_cell_length_b [2.4135]
_cell_length_c [8.5908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [139.0968]
_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 2 0.0007 0.5000 0.1816 1.0
C C1 2 0.1364 0.5000 0.4568 1.0
C C2 2 0.1909 0.5000 0.2790 1.0
C C3 2 0.2466 0.0000 0.5293 1.0
C C4 2 0.2997 0.0000 0.6985 1.0
C C5 2 0.3297 0.0000 0.2772 1.0
C C6 2 0.3392 0.5000 0.7747 1.0
C C7 2 0.4214 0.5000 0.9350 1.0
C C8 2 0.4224 0.0000 0.4384 1.0
C C9 2 0.4596 0.0000 0.0130 1.0
] |
Carbon-24 | C-102875-8418-57 | C | data_[C32]
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 [15.7513]
_cell_length_b [2.4412]
_cell_length_c [5.7252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2411]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C32]'
_cell_volume [220.0956]
_cell_formula_units_Z [32]
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 0.0259 0.0000 0.5316 1.0
C C1 2 0.0743 0.5000 0.0889 1.0
C C2 2 0.1156 0.0000 0.1155 1.0
C C3 2 0.1174 0.0000 0.5621 1.0
C C4 2 0.1618 0.5000 0.5815 1.0
C C5 2 0.2045 0.0000 0.1382 1.0
C C6 2 0.2556 0.5000 0.6060 1.0
C C7 2 0.2779 0.0000 0.9870 1.0
C C8 2 0.2801 0.0000 0.2487 1.0
C C9 2 0.2970 0.5000 0.8514 1.0
C C10 2 0.3003 0.0000 0.4955 1.0
C C11 2 0.3864 0.5000 0.7715 1.0
C C12 2 0.3918 0.0000 0.6133 1.0
C C13 2 0.4520 0.5000 0.9534 1.0
C C14 2 0.4812 0.0000 0.5226 1.0
C C15 2 0.4887 0.0000 0.0159 1.0
] |
Carbon-24 | C-92154-4888-25 | 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 [Imma]
_cell_length_a [2.4793]
_cell_length_b [3.8792]
_cell_length_c [11.9535]
_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 '[C20]'
_cell_volume [114.9654]
_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 0.0000 0.0469 0.1258 1.0
C C1 8 0.0000 0.0583 0.5586 1.0
C C2 4 0.0000 0.2500 0.7860 1.0
] |
Carbon-24 | C-177284-4704-15 | 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 [P-1]
_cell_length_a [3.8204]
_cell_length_b [4.1168]
_cell_length_c [4.8152]
_cell_angle_alpha [80.8084]
_cell_angle_beta [86.5868]
_cell_angle_gamma [68.5402]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.5772]
_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 0.0491 0.1634 0.9656 1.0
C C1 2 0.1859 0.9989 0.4752 1.0
C C2 2 0.2812 0.1907 0.2000 1.0
C C3 2 0.3249 0.1051 0.7261 1.0
C C4 2 0.3294 0.5381 0.1220 1.0
C C5 2 0.4527 0.6500 0.3830 1.0
] |
Carbon-24 | C-28230-7089-41 | 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 [Immm]
_cell_length_a [2.5137]
_cell_length_b [4.1090]
_cell_length_c [6.8502]
_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 '[C12]'
_cell_volume [70.7552]
_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 0.0000 0.3157 0.1942 1.0
C C1 4 0.0000 0.1655 0.0000 1.0
] |
Carbon-24 | C-176646-2657-17 | 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 [2.5202]
_cell_length_b [4.8231]
_cell_length_c [5.4935]
_cell_angle_alpha [110.3966]
_cell_angle_beta [91.2865]
_cell_angle_gamma [101.7758]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [60.9494]
_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 0.0079 0.7083 0.8188 1.0
C C1 1 0.1379 0.9158 0.0913 1.0
C C2 1 0.2893 0.2631 0.2106 1.0
C C3 1 0.4126 0.4365 0.0264 1.0
C C4 1 0.5882 0.7858 0.1860 1.0
C C5 1 0.7352 0.8875 0.4676 1.0
C C6 1 0.8085 0.1946 0.5813 1.0
C C7 1 0.8114 0.3557 0.3926 1.0
C C8 1 0.8689 0.6800 0.5683 1.0
C C9 1 0.9061 0.4061 0.8529 1.0
] |
Carbon-24 | C-157687-9066-31 | 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 [3.4904]
_cell_length_b [3.9659]
_cell_length_c [5.7038]
_cell_angle_alpha [74.0651]
_cell_angle_beta [76.9812]
_cell_angle_gamma [80.6707]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [73.5454]
_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 0.1205 0.1398 0.2424 1.0
C C1 2 0.1497 0.3514 0.9993 1.0
C C2 2 0.1931 0.6940 0.6092 1.0
C C3 2 0.3229 0.8232 0.3546 1.0
C C4 2 0.3606 0.3792 0.7574 1.0
] |
Carbon-24 | C-126161-9940-12 | 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 [3.5161]
_cell_length_b [3.5161]
_cell_length_c [3.5161]
_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 [43.4703]
_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-142740-3180-33 | 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 [8.6326]
_cell_length_b [2.4578]
_cell_length_c [6.1037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [123.1793]
_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 0.0775 0.0000 0.6064 1.0
C C1 4 0.0922 0.5000 0.7454 1.0
C C2 4 0.2159 0.0000 0.5185 1.0
C C3 4 0.2174 0.5000 0.9496 1.0
] |
Carbon-24 | C-126149-3704-45 | 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 [6.9492]
_cell_length_b [2.4811]
_cell_length_c [4.2164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9795]
_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 0.0176 0.0000 0.6824 1.0
C C1 4 0.0606 0.5000 0.1865 1.0
C C2 4 0.2403 0.0000 0.8888 1.0
] |
Carbon-24 | C-172953-2094-41 | 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 [Cmmm]
_cell_length_a [2.4794]
_cell_length_b [11.2262]
_cell_length_c [2.5364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [70.6009]
_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 0.0000 0.1309 0.5000 1.0
C C1 4 0.0000 0.2114 0.0000 1.0
C C2 4 0.0000 0.4403 0.5000 1.0
] |
Carbon-24 | C-28224-863-24 | 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 [C2/m]
_cell_length_a [6.3335]
_cell_length_b [2.4597]
_cell_length_c [5.3279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [82.3536]
_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 0.1152 0.5000 0.0334 1.0
C C1 4 0.2132 0.0000 0.1607 1.0
C C2 4 0.2457 0.0000 0.4366 1.0
] |
Carbon-24 | C-106065-6878-70 | 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 [P1]
_cell_length_a [3.3309]
_cell_length_b [3.9331]
_cell_length_c [9.9153]
_cell_angle_alpha [89.2593]
_cell_angle_beta [85.6349]
_cell_angle_gamma [75.2074]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [125.2246]
_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 1 0.0767 0.6529 0.9323 1.0
C C1 1 0.0815 0.0556 0.2417 1.0
C C2 1 0.0935 0.6262 0.6964 1.0
C C3 1 0.2149 0.4919 0.0618 1.0
C C4 1 0.2311 0.1896 0.3666 1.0
C C5 1 0.2473 0.4373 0.5702 1.0
C C6 1 0.2608 0.4688 0.8141 1.0
C C7 1 0.3311 0.5257 0.3390 1.0
C C8 1 0.4009 0.8554 0.1427 1.0
C C9 1 0.5020 0.5957 0.4658 1.0
C C10 1 0.5813 0.9319 0.4342 1.0
C C11 1 0.5867 0.1572 0.0626 1.0
C C12 1 0.6000 0.1326 0.8113 1.0
C C13 1 0.6438 0.6124 0.2334 1.0
C C14 1 0.6509 0.1157 0.5610 1.0
C C15 1 0.7719 0.9810 0.9301 1.0
C C16 1 0.7757 0.9404 0.6917 1.0
C C17 1 0.8775 0.3253 0.1504 1.0
C C18 1 0.9059 0.7892 0.3137 1.0
C C19 1 0.9207 0.3315 0.4916 1.0
] |
Carbon-24 | C-72754-2980-1 | 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 [P1]
_cell_length_a [2.4306]
_cell_length_b [2.4302]
_cell_length_c [8.5339]
_cell_angle_alpha [83.4699]
_cell_angle_beta [81.8647]
_cell_angle_gamma [59.9729]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [43.1493]
_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 1 0.0279 0.4191 0.5219 1.0
C C1 1 0.2597 0.5109 0.1888 1.0
C C2 1 0.3433 0.5330 0.8562 1.0
C C3 1 0.3612 0.7518 0.5224 1.0
C C4 1 0.6769 0.8661 0.8562 1.0
C C5 1 0.9267 0.1775 0.1888 1.0
] |
Carbon-24 | C-193920-1389-54 | 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 [6.9499]
_cell_length_b [2.4814]
_cell_length_c [4.2187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [70.0543]
_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 0.1828 1.0
C C1 4 0.0602 0.0000 0.6861 1.0
C C2 4 0.2400 0.5000 0.3891 1.0
] |
Carbon-24 | C-176644-8612-23 | 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 [6.3419]
_cell_length_b [2.4587]
_cell_length_c [5.3324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [82.4127]
_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 0.1157 0.5000 0.5331 1.0
C C1 4 0.2138 0.0000 0.6608 1.0
C C2 4 0.2446 0.0000 0.9366 1.0
] |
Carbon-24 | C-184046-597-27 | 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 [Cm]
_cell_length_a [14.3205]
_cell_length_b [2.4723]
_cell_length_c [3.7659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [132.6895]
_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 2 0.0294 0.5000 0.7448 1.0
C C1 2 0.0960 0.5000 0.4531 1.0
C C2 2 0.0979 0.5000 0.0814 1.0
C C3 2 0.1950 0.5000 0.6082 1.0
C C4 2 0.1965 0.5000 0.9957 1.0
C C5 2 0.2514 0.0000 0.5228 1.0
C C6 2 0.2539 0.0000 0.1235 1.0
C C7 2 0.3293 0.0000 0.8488 1.0
C C8 2 0.3842 0.5000 0.8369 1.0
C C9 2 0.4720 0.5000 0.7527 1.0
] |
Carbon-24 | C-113036-345-36 | 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 [12.7698]
_cell_length_b [2.4422]
_cell_length_c [4.1933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [123.9667]
_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 0.0526 0.5000 0.4808 1.0
C C1 4 0.1058 0.0000 0.4745 1.0
C C2 4 0.2277 0.0000 0.5584 1.0
C C3 4 0.2463 0.0000 0.9218 1.0
] |
Carbon-24 | C-40095-5757-3 | 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 [C2/m]
_cell_length_a [6.2942]
_cell_length_b [2.4668]
_cell_length_c [5.2418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [81.3872]
_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 0.1118 0.5000 0.4622 1.0
C C1 4 0.2001 0.0000 0.3369 1.0
C C2 4 0.2371 0.0000 0.0621 1.0
] |
Carbon-24 | C-170376-6835-22 | 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 [6.9502]
_cell_length_b [2.4795]
_cell_length_c [4.2189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [70.0032]
_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 0.0180 0.0000 0.1829 1.0
C C1 4 0.0603 0.5000 0.6863 1.0
C C2 4 0.2404 0.0000 0.3885 1.0
] |
Carbon-24 | C-177264-2024-33 | 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 [P2/m]
_cell_length_a [4.1474]
_cell_length_b [2.4861]
_cell_length_c [6.6768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [67.4907]
_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 0.0336 0.5000 0.1100 1.0
C C1 2 0.0926 0.0000 0.8048 1.0
C C2 2 0.1114 0.0000 0.4216 1.0
C C3 2 0.3378 0.5000 0.4223 1.0
C C4 2 0.3883 0.5000 0.1976 1.0
C C5 2 0.4602 0.0000 0.8721 1.0
] |
Carbon-24 | C-76026-3583-14 | 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 [C2/m]
_cell_length_a [9.1097]
_cell_length_b [2.4835]
_cell_length_c [6.6859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [134.7740]
_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 0.0155 0.0000 0.8988 1.0
C C1 4 0.0483 0.5000 0.2491 1.0
C C2 4 0.0512 0.5000 0.6198 1.0
C C3 4 0.1573 0.0000 0.6912 1.0
C C4 4 0.2039 0.0000 0.9415 1.0
C C5 4 0.2311 0.5000 0.4221 1.0
] |
Carbon-24 | C-170904-2880-62 | 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 [Cmcm]
_cell_length_a [2.5620]
_cell_length_b [9.2053]
_cell_length_c [4.1614]
_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 '[C16]'
_cell_volume [98.1438]
_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 0.0000 0.0631 0.0845 1.0
C C1 8 0.0000 0.2087 0.5648 1.0
] |
Carbon-24 | C-96665-6528-11 | 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 [Immm]
_cell_length_a [2.5145]
_cell_length_b [4.1105]
_cell_length_c [6.8518]
_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 '[C12]'
_cell_volume [70.8174]
_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 0.0000 0.3156 0.3059 1.0
C C1 4 0.0000 0.1653 0.5000 1.0
] |
Carbon-24 | C-184068-6075-35 | 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 [2.9649]
_cell_length_b [3.6132]
_cell_length_c [4.8178]
_cell_angle_alpha [68.1991]
_cell_angle_beta [72.6146]
_cell_angle_gamma [79.9052]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [45.6119]
_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 0.0027 0.1361 0.3450 1.0
C C1 2 0.0035 0.5174 0.3442 1.0
C C2 2 0.0044 0.9205 0.1541 1.0
] |
Carbon-24 | C-172949-8358-21 | 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 [C2/m]
_cell_length_a [4.9853]
_cell_length_b [4.2424]
_cell_length_c [3.6342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [72.5491]
_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 0.3198 0.8819 1.0
C C1 4 0.0000 0.1591 0.5000 1.0
] |
Carbon-24 | C-136235-2385-52 | 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 [2.7992]
_cell_length_b [3.6352]
_cell_length_c [4.8164]
_cell_angle_alpha [67.9508]
_cell_angle_beta [77.7317]
_cell_angle_gamma [85.5670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [44.3882]
_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 0.4989 0.3635 0.1546 1.0
C C1 2 0.4993 0.9826 0.1538 1.0
C C2 2 0.4999 0.4230 0.6543 1.0
] |
Carbon-24 | C-176661-8591-10 | 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 [4.9833]
_cell_length_b [4.2420]
_cell_length_c [3.6343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [72.5112]
_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 0.1060 0.1802 0.8814 1.0
C C1 4 0.0000 0.3407 0.5000 1.0
] |
Carbon-24 | C-130215-2506-32 | C | data_[C22]
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 [2.4875]
_cell_length_b [6.3656]
_cell_length_c [8.4749]
_cell_angle_alpha [107.8888]
_cell_angle_beta [90.1298]
_cell_angle_gamma [99.4705]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C22]'
_cell_volume [125.7673]
_cell_formula_units_Z [22]
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 0.0149 0.4861 0.6605 1.0
C C1 1 0.0304 0.5483 0.5000 1.0
C C2 1 0.1279 0.6835 0.0310 1.0
C C3 1 0.1794 0.7964 0.5386 1.0
C C4 1 0.1853 0.6878 0.2034 1.0
C C5 1 0.2245 0.9371 0.0458 1.0
C C6 1 0.2330 0.9257 0.7142 1.0
C C7 1 0.2921 0.1357 0.2118 1.0
C C8 1 0.3133 0.1182 0.3779 1.0
C C9 1 0.3489 0.1778 0.7346 1.0
C C10 1 0.4067 0.3144 0.9244 1.0
C C11 1 0.5621 0.5679 0.9361 1.0
C C12 1 0.5715 0.5999 0.7617 1.0
C C13 1 0.6901 0.6869 0.2900 1.0
C C14 1 0.6976 0.8572 0.7872 1.0
C C15 1 0.7076 0.8494 0.4584 1.0
C C16 1 0.7501 0.9873 0.9633 1.0
C C17 1 0.8068 0.0927 0.4606 1.0
C C18 1 0.8402 0.2705 0.1933 1.0
C C19 1 0.8427 0.4794 0.3303 1.0
C C20 1 0.8648 0.2436 0.0022 1.0
C C21 1 0.8774 0.2357 0.6492 1.0
] |
Carbon-24 | C-90856-6520-12 | 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 [6.9053]
_cell_length_b [2.4564]
_cell_length_c [6.4722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [104.7019]
_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 0.0045 0.0000 0.1237 1.0
C C1 4 0.1294 0.5000 0.2104 1.0
C C2 4 0.2206 0.0000 0.9274 1.0
C C3 4 0.2266 0.5000 0.4468 1.0
] |
Carbon-24 | C-96694-8817-5 | 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 [6.9489]
_cell_length_b [2.4787]
_cell_length_c [4.2200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9498]
_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 0.0175 0.0000 0.6825 1.0
C C1 4 0.0610 0.5000 0.1863 1.0
C C2 4 0.2401 0.0000 0.8889 1.0
] |
Carbon-24 | C-113036-345-18 | 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 [4.2012]
_cell_length_b [2.4269]
_cell_length_c [2.8789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [29.1760]
_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 0.1665 0.5000 0.9998 1.0
] |
Carbon-24 | C-80195-4794-49 | 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 [C2/m]
_cell_length_a [4.2068]
_cell_length_b [2.4269]
_cell_length_c [5.7473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8376]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [58.1282]
_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 0.0562 0.0000 0.7477 1.0
C C1 4 0.1050 0.5000 0.2516 1.0
] |
Carbon-24 | C-184082-7687-17 | 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]
_cell_length_a [3.3591]
_cell_length_b [15.8952]
_cell_length_c [3.3211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [C]
_chemical_formula_sum '[C28]'
_cell_volume [176.0147]
_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 0.1493 0.6702 0.1650 1.0
C C1 4 0.1537 0.5840 0.3366 1.0
C C2 4 0.1591 0.3956 0.6581 1.0
C C3 4 0.1657 0.2438 0.6595 1.0
C C4 4 0.1668 0.8206 0.1614 1.0
C C5 4 0.1695 0.9767 0.1724 1.0
C C6 2 0.0000 0.0332 0.5000 1.0
C C7 2 0.0000 0.5278 0.0000 1.0
] |
Carbon-24 | C-189713-5516-45 | 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 [3.4103]
_cell_length_b [3.6333]
_cell_length_c [4.0434]
_cell_angle_alpha [95.7854]
_cell_angle_beta [99.7692]
_cell_angle_gamma [114.4704]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [44.1135]
_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 0.1572 0.0789 0.1541 1.0
C C1 2 0.3471 0.4826 0.3459 1.0
C C2 2 0.3474 0.8653 0.3464 1.0
] |
Carbon-24 | C-40112-2876-53 | 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 [Cm]
_cell_length_a [4.2082]
_cell_length_b [2.4300]
_cell_length_c [8.4423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [85.4250]
_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 0.0044 0.0000 0.2198 1.0
C C1 4 0.0793 0.5000 0.8932 1.0
C C2 4 0.1145 0.0000 0.5532 1.0
] |
Carbon-24 | C-130507-2037-47 | 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 [6.9452]
_cell_length_b [2.4811]
_cell_length_c [4.2207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9262]
_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 0.0166 0.5000 0.6822 1.0
C C1 4 0.0617 0.0000 0.1869 1.0
C C2 4 0.2397 0.5000 0.8891 1.0
] |
Carbon-24 | C-145343-7716-14 | 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 [2.4257]
_cell_length_b [2.4257]
_cell_length_c [8.2535]
_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 [42.0576]
_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 0.1662 1.0
] |
Carbon-24 | C-142771-2182-40 | 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 [R-3m]
_cell_length_a [2.4791]
_cell_length_b [2.4791]
_cell_length_c [24.5296]
_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 '[C24]'
_cell_volume [130.5649]
_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 6 0.0000 0.0000 0.0937 1.0
C C1 6 0.0000 0.0000 0.1557 1.0
C C2 6 0.0000 0.0000 0.2606 1.0
C C3 6 0.0000 0.0000 0.3225 1.0
] |
Carbon-24 | C-136239-2356-49 | 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 [5.9712]
_cell_length_b [5.9490]
_cell_length_c [2.4257]
_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 [86.1665]
_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 0.2047 0.2820 0.7500 1.0
C C1 4 0.0000 0.4254 0.7500 1.0
] |
Carbon-24 | C-142785-5183-17 | 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 [P1]
_cell_length_a [2.5847]
_cell_length_b [4.7937]
_cell_length_c [5.9766]
_cell_angle_alpha [97.8636]
_cell_angle_beta [99.6826]
_cell_angle_gamma [104.9226]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.2614]
_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 0.0251 0.5968 0.3302 1.0
C C1 1 0.0499 0.7824 0.9628 1.0
C C2 1 0.1199 0.2785 0.9640 1.0
C C3 1 0.1327 0.0624 0.1231 1.0
C C4 1 0.1890 0.5731 0.0963 1.0
C C5 1 0.2915 0.8704 0.7587 1.0
C C6 1 0.5094 0.2023 0.8092 1.0
C C7 1 0.5163 0.3813 0.6143 1.0
C C8 1 0.5908 0.7505 0.3120 1.0
C C9 1 0.6985 0.7064 0.7325 1.0
C C10 1 0.7088 0.0638 0.2731 1.0
C C11 1 0.9362 0.3395 0.4611 1.0
] |
Carbon-24 | C-141049-5998-15 | 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 [3.1143]
_cell_length_b [4.3133]
_cell_length_c [5.8861]
_cell_angle_alpha [79.4843]
_cell_angle_beta [80.1986]
_cell_angle_gamma [69.7494]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [72.4412]
_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 0.1245 0.6615 0.3830 1.0
C C1 2 0.1288 0.3333 0.3839 1.0
C C2 2 0.3020 0.8356 0.1948 1.0
C C3 2 0.3130 0.1613 0.1989 1.0
C C4 2 0.4903 0.6679 0.9975 1.0
] |
Carbon-24 | C-41278-5784-21 | 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 [C2/m]
_cell_length_a [6.9480]
_cell_length_b [2.4813]
_cell_length_c [4.2179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9916]
_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 0.0179 0.0000 0.6828 1.0
C C1 4 0.0613 0.5000 0.1864 1.0
C C2 4 0.2406 0.0000 0.8895 1.0
] |
Carbon-24 | C-90839-8747-34 | 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 [2.4311]
_cell_length_b [2.6078]
_cell_length_c [8.4754]
_cell_angle_alpha [92.0688]
_cell_angle_beta [96.8698]
_cell_angle_gamma [95.4099]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [53.0481]
_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 0.0265 0.7576 0.5389 1.0
C C1 2 0.1121 0.8065 0.7124 1.0
C C2 2 0.2696 0.0314 0.0402 1.0
C C3 2 0.3499 0.1460 0.2063 1.0
] |
Carbon-24 | C-28242-4049-9 | 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 [6.3084]
_cell_length_b [2.4662]
_cell_length_c [5.2575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3102]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [81.7727]
_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 0.1123 0.0000 0.0379 1.0
C C1 4 0.2031 0.5000 0.1623 1.0
C C2 4 0.2408 0.5000 0.4372 1.0
] |
Carbon-24 | C-76036-7014-60 | 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 [2.4293]
_cell_length_b [2.4293]
_cell_length_c [8.4111]
_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 [42.9862]
_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 0.3339 1.0
] |
Carbon-24 | C-152565-20-3 | 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 [2.4543]
_cell_length_b [4.5883]
_cell_length_c [7.6032]
_cell_angle_alpha [74.4381]
_cell_angle_beta [83.8526]
_cell_angle_gamma [75.9581]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C14]'
_cell_volume [79.9369]
_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 0.0238 0.0568 0.4423 1.0
C C1 1 0.1730 0.8695 0.3042 1.0
C C2 1 0.2682 0.4869 0.6251 1.0
C C3 1 0.3079 0.5363 0.4215 1.0
C C4 1 0.3220 0.1456 0.7141 1.0
C C5 1 0.5152 0.9754 0.5637 1.0
C C6 1 0.6300 0.1663 0.0099 1.0
C C7 1 0.6955 0.6459 0.6752 1.0
C C8 1 0.7069 0.8872 0.1803 1.0
C C9 1 0.7940 0.0268 0.8376 1.0
C C10 1 0.8133 0.6789 0.8594 1.0
C C11 1 0.8823 0.5443 0.1625 1.0
C C12 1 0.8922 0.3957 0.3602 1.0
C C13 1 0.9944 0.3951 0.0093 1.0
] |
Carbon-24 | C-134201-7830-1 | 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 [12.1949]
_cell_length_b [2.4290]
_cell_length_c [4.1540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [117.1194]
_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 0.0504 0.0000 0.9455 1.0
C C1 4 0.1000 0.5000 0.9002 1.0
C C2 4 0.2202 0.5000 0.9010 1.0
C C3 4 0.2421 0.5000 0.5706 1.0
] |
Carbon-24 | C-92142-9665-26 | 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 [3.5159]
_cell_length_b [3.5159]
_cell_length_c [3.5159]
_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 [43.4626]
_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-145389-5770-45 | 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 [2.5063]
_cell_length_b [3.9470]
_cell_length_c [4.7808]
_cell_angle_alpha [86.8464]
_cell_angle_beta [81.6748]
_cell_angle_gamma [79.8822]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [46.0468]
_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 0.0109 0.3751 0.8814 1.0
C C1 2 0.0751 0.4204 0.3773 1.0
C C2 2 0.2626 0.0501 0.4075 1.0
C C3 2 0.4449 0.8634 0.1241 1.0
] |
Carbon-24 | C-136237-3205-17 | 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 [6.9468]
_cell_length_b [2.4815]
_cell_length_c [4.2189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9602]
_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 0.0152 0.5000 0.6825 1.0
C C1 4 0.0633 0.0000 0.1869 1.0
C C2 4 0.2379 0.5000 0.8890 1.0
] |
Carbon-24 | C-152585-9341-10 | 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 [4.8522]
_cell_length_b [10.9256]
_cell_length_c [3.1854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [144.1557]
_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 0.2416 0.3789 0.5033 1.0
C C1 4 0.0000 0.1770 0.5000 1.0
C C2 4 0.0000 0.3045 0.5000 1.0
C C3 4 0.1477 0.5000 0.4956 1.0
] |
Carbon-24 | C-41318-6901-36 | 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 [6.9458]
_cell_length_b [2.4812]
_cell_length_c [4.2221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9535]
_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 0.0165 0.0000 0.6824 1.0
C C1 4 0.0620 0.5000 0.1871 1.0
C C2 4 0.2399 0.0000 0.8892 1.0
] |
Carbon-24 | C-170329-7952-29 | 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 [6.2925]
_cell_length_b [2.4652]
_cell_length_c [5.2360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [81.2207]
_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 0.1118 0.5000 0.9618 1.0
C C1 4 0.2002 0.0000 0.8366 1.0
C C2 4 0.2380 0.0000 0.5622 1.0
] |
Carbon-24 | C-102883-8617-8 | 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 [3.4467]
_cell_length_b [3.4810]
_cell_length_c [4.6156]
_cell_angle_alpha [68.4130]
_cell_angle_beta [89.9147]
_cell_angle_gamma [85.2332]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [51.2897]
_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 0.1289 0.3282 0.0682 1.0
C C1 2 0.1863 0.0721 0.4116 1.0
C C2 2 0.3881 0.1702 0.9059 1.0
C C3 2 0.4715 0.2706 0.5789 1.0
] |
Carbon-24 | C-170912-4239-34 | 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 [2.5335]
_cell_length_b [3.7668]
_cell_length_c [5.0547]
_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 [48.2389]
_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 0.2994 0.7703 1.0
C C1 2 0.5000 0.1932 0.9299 1.0
C C2 2 0.5000 0.3218 0.2061 1.0
C C3 1 0.0000 0.0000 0.5609 1.0
C C4 1 0.5000 0.0000 0.3904 1.0
] |
Carbon-24 | C-72718-9015-40 | 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 [2.4582]
_cell_length_b [4.5871]
_cell_length_c [7.5320]
_cell_angle_alpha [100.0535]
_cell_angle_beta [96.4798]
_cell_angle_gamma [103.2374]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C14]'
_cell_volume [80.3628]
_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 0.0118 0.4634 0.4390 1.0
C C1 1 0.0119 0.7389 0.1155 1.0
C C2 1 0.1658 0.3927 0.6300 1.0
C C3 1 0.2041 0.0733 0.1977 1.0
C C4 1 0.2740 0.2754 0.0661 1.0
C C5 1 0.3676 0.6627 0.8019 1.0
C C6 1 0.4714 0.5964 0.1804 1.0
C C7 1 0.5455 0.6291 0.3883 1.0
C C8 1 0.5522 0.0042 0.7830 1.0
C C9 1 0.6136 0.1552 0.6269 1.0
C C10 1 0.6506 0.9562 0.4550 1.0
C C11 1 0.7263 0.2587 0.9460 1.0
C C12 1 0.7794 0.1441 0.3199 1.0
C C13 1 0.8738 0.5979 0.9100 1.0
] |
Carbon-24 | C-184076-5045-45 | 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 [2.4832]
_cell_length_b [3.8448]
_cell_length_c [3.7418]
_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 [35.7243]
_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 0.2947 0.1177 1.0
C C1 2 0.2500 0.0000 0.3857 1.0
] |
Carbon-24 | C-80155-5756-9 | 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 [4.0596]
_cell_length_b [2.4874]
_cell_length_c [4.6975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [45.6097]
_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 0.1669 0.0000 0.4649 1.0
C C1 2 0.1743 0.0000 0.1181 1.0
C C2 2 0.3681 0.5000 0.5797 1.0
C C3 2 0.4002 0.5000 0.1133 1.0
] |
Carbon-24 | C-184066-1258-10 | 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 [5.7885]
_cell_length_b [6.1749]
_cell_length_c [2.4270]
_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 [86.7490]
_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 0.2057 0.2158 0.2500 1.0
C C1 4 0.0000 0.0711 0.2500 1.0
] |
Carbon-24 | C-80188-9960-35 | 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 [4.6427]
_cell_length_b [4.9667]
_cell_length_c [4.1119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [90.7195]
_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 0.0958 0.2403 0.3828 1.0
C C1 4 0.0278 0.5000 0.8273 1.0
C C2 4 0.1161 0.0000 0.1691 1.0
] |
Carbon-24 | C-13921-7340-24 | 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 [3.8788]
_cell_length_b [4.2466]
_cell_length_c [4.5747]
_cell_angle_alpha [87.6745]
_cell_angle_beta [73.9260]
_cell_angle_gamma [87.2395]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [72.2955]
_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 0.0518 0.0532 0.3537 1.0
C C1 2 0.0793 0.0754 0.8617 1.0
C C2 2 0.2925 0.2956 0.2167 1.0
C C3 2 0.3035 0.3078 0.8931 1.0
C C4 2 0.4935 0.4949 0.3413 1.0
] |
Carbon-24 | C-172945-2721-19 | 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 [6.9489]
_cell_length_b [2.4813]
_cell_length_c [4.2169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9968]
_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 0.0192 0.5000 0.6828 1.0
C C1 4 0.0618 0.0000 0.1864 1.0
C C2 4 0.2391 0.5000 0.8889 1.0
] |
Carbon-24 | C-47646-615-25 | 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 [4.4741]
_cell_length_b [5.0262]
_cell_length_c [6.4783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [143.3891]
_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 0.1059 0.2422 0.9270 1.0
C C1 4 0.0067 0.5000 0.7962 1.0
C C2 4 0.0685 0.0000 0.4103 1.0
C C3 4 0.1151 0.5000 0.5906 1.0
C C4 4 0.1458 0.0000 0.7934 1.0
] |
Carbon-24 | C-150717-6846-38 | 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 [2.4924]
_cell_length_b [6.1264]
_cell_length_c [6.7761]
_cell_angle_alpha [88.0444]
_cell_angle_beta [85.5085]
_cell_angle_gamma [81.5223]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C18]'
_cell_volume [101.9923]
_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 0.0673 0.3387 0.4417 1.0
C C1 1 0.0841 0.5196 0.7845 1.0
C C2 1 0.1003 0.3098 0.6719 1.0
C C3 1 0.1240 0.4886 0.0130 1.0
C C4 1 0.1653 0.0998 0.4084 1.0
C C5 1 0.1961 0.7178 0.0489 1.0
C C6 1 0.2304 0.0448 0.1990 1.0
C C7 1 0.2709 0.8055 0.2137 1.0
C C8 1 0.3061 0.8582 0.8749 1.0
C C9 1 0.3089 0.6857 0.4015 1.0
C C10 1 0.5296 0.4411 0.3484 1.0
C C11 1 0.5519 0.6654 0.7322 1.0
C C12 1 0.6329 0.3835 0.1084 1.0
C C13 1 0.6445 0.1621 0.7031 1.0
C C14 1 0.6817 0.0141 0.5149 1.0
C C15 1 0.7189 0.1292 0.0904 1.0
C C16 1 0.7251 0.7577 0.5214 1.0
C C17 1 0.7372 0.0123 0.8821 1.0
] |
Subsets and Splits
No saved queries yet
Save your SQL queries to embed, download, and access them later. Queries will appear here once saved.