Database
stringclasses 1
value | Material ID
stringlengths 12
16
| Reduced Formula
stringclasses 1
value | CIF
stringlengths 761
1.7k
|
|---|---|---|---|
Carbon-24 | C-193936-350-21 | 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 [8.8496]
_cell_length_b [2.4843]
_cell_length_c [5.4860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [112.3897]
_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 0.0830 0.5000 0.0948 1.0
C C1 4 0.0922 0.0000 0.5183 1.0
C C2 4 0.1326 0.0000 0.2693 1.0
C C3 4 0.1745 0.5000 0.6662 1.0
C C4 4 0.1985 0.5000 0.9507 1.0
] |
Carbon-24 | C-148270-9360-49 | 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 [2.4243]
_cell_length_b [2.4305]
_cell_length_c [5.6573]
_cell_angle_alpha [85.2049]
_cell_angle_beta [87.3267]
_cell_angle_gamma [60.1337]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [28.8054]
_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 0.0475 0.5969 0.2505 1.0
C C1 2 0.3821 0.9292 0.2501 1.0
] |
Carbon-24 | C-126159-6870-46 | 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 [2.4281]
_cell_length_b [2.4281]
_cell_length_c [8.5172]
_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 [43.4869]
_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 0.1660 1.0
] |
Carbon-24 | C-157681-4063-26 | 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 [Pm]
_cell_length_a [3.8018]
_cell_length_b [2.4795]
_cell_length_c [7.6150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [70.7006]
_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 0.0270 0.0000 0.4108 1.0
C C1 1 0.1668 0.5000 0.4884 1.0
C C2 1 0.2662 0.0000 0.8989 1.0
C C3 1 0.4105 0.5000 0.9930 1.0
C C4 1 0.4180 0.5000 0.6385 1.0
C C5 1 0.5036 0.0000 0.7384 1.0
C C6 1 0.6819 0.5000 0.1660 1.0
C C7 1 0.7760 0.0000 0.2607 1.0
C C8 1 0.7867 0.5000 0.9811 1.0
C C9 1 0.8631 0.0000 0.8878 1.0
] |
Carbon-24 | C-170882-2973-44 | 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 [2.4544]
_cell_length_b [5.3129]
_cell_length_c [7.7149]
_cell_angle_alpha [76.6419]
_cell_angle_beta [85.3608]
_cell_angle_gamma [87.5129]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [97.5265]
_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 0.0010 0.5990 0.8606 1.0
C C1 1 0.0178 0.3231 0.4378 1.0
C C2 1 0.0309 0.8444 0.7066 1.0
C C3 1 0.0349 0.4806 0.5724 1.0
C C4 1 0.0949 0.7562 0.5318 1.0
C C5 1 0.4158 0.0563 0.0001 1.0
C C6 1 0.4685 0.5024 0.1466 1.0
C C7 1 0.4826 0.1992 0.8110 1.0
C C8 1 0.4829 0.5766 0.9688 1.0
C C9 1 0.5181 0.0141 0.6877 1.0
C C10 1 0.5439 0.1472 0.4785 1.0
C C11 1 0.6192 0.8810 0.4257 1.0
C C12 1 0.8178 0.8099 0.2567 1.0
C C13 1 0.8956 0.9869 0.0857 1.0
C C14 1 0.9502 0.5164 0.2511 1.0
C C15 1 0.9905 0.3687 0.7644 1.0
] |
Carbon-24 | C-72703-290-9 | 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 [7.1817]
_cell_length_b [2.4638]
_cell_length_c [7.9502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [128.0353]
_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 0.0635 0.0000 0.8629 1.0
C C1 4 0.0888 0.5000 0.9801 1.0
C C2 4 0.1845 0.0000 0.2554 1.0
C C3 4 0.2409 0.0000 0.4554 1.0
C C4 4 0.2495 0.5000 0.1803 1.0
] |
Carbon-24 | C-184070-3159-40 | 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 [8.8517]
_cell_length_b [2.4847]
_cell_length_c [5.4871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [112.4208]
_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 0.0846 0.5000 0.5951 1.0
C C1 4 0.0934 0.0000 0.0175 1.0
C C2 4 0.1327 0.0000 0.7690 1.0
C C3 4 0.1745 0.5000 0.1665 1.0
C C4 4 0.1999 0.5000 0.4509 1.0
] |
Carbon-24 | C-102754-6012-69 | 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 [2.4682]
_cell_length_b [5.2643]
_cell_length_c [8.8154]
_cell_angle_alpha [91.4452]
_cell_angle_beta [93.5473]
_cell_angle_gamma [95.4521]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [113.7490]
_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 0.1810 0.4612 0.2112 1.0
C C1 1 0.2798 0.6225 0.0846 1.0
C C2 1 0.2960 0.6109 0.3554 1.0
C C3 1 0.3089 0.0202 0.8840 1.0
C C4 1 0.3571 0.9156 0.3136 1.0
C C5 1 0.3582 0.0876 0.4600 1.0
C C6 1 0.3651 0.4578 0.9580 1.0
C C7 1 0.3695 0.9038 0.5957 1.0
C C8 1 0.3792 0.1196 0.7218 1.0
C C9 1 0.3866 0.2132 0.0162 1.0
C C10 1 0.5245 0.6029 0.8274 1.0
C C11 1 0.7546 0.8633 0.9113 1.0
C C12 1 0.8031 0.7853 0.0779 1.0
C C13 1 0.8217 0.5488 0.4499 1.0
C C14 1 0.8624 0.9672 0.2157 1.0
C C15 1 0.8651 0.7287 0.5931 1.0
C C16 1 0.8684 0.2574 0.4975 1.0
C C17 1 0.9086 0.2716 0.6759 1.0
C C18 1 0.9494 0.2132 0.1355 1.0
C C19 1 0.9636 0.5529 0.7290 1.0
] |
Carbon-24 | C-170918-845-47 | 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 [P-1]
_cell_length_a [3.3541]
_cell_length_b [4.5092]
_cell_length_c [6.0550]
_cell_angle_alpha [104.2152]
_cell_angle_beta [92.7670]
_cell_angle_gamma [96.7794]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [87.8700]
_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 0.0776 0.8935 0.4137 1.0
C C1 2 0.0918 0.5668 0.4140 1.0
C C2 2 0.2449 0.0307 0.2497 1.0
C C3 2 0.2568 0.3531 0.2470 1.0
C C4 2 0.4383 0.8964 0.0614 1.0
C C5 2 0.4526 0.3804 0.0455 1.0
] |
Carbon-24 | C-134208-315-28 | 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 [Amm2]
_cell_length_a [5.2629]
_cell_length_b [2.5284]
_cell_length_c [10.8105]
_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 '[C24]'
_cell_volume [143.8502]
_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 0.1506 0.0000 0.8766 1.0
C C1 4 0.2251 0.0000 0.4500 1.0
C C2 4 0.2299 0.0000 0.7413 1.0
C C3 4 0.3639 0.0000 0.2097 1.0
C C4 2 0.0000 0.0000 0.5417 1.0
C C5 2 0.0000 0.0000 0.6630 1.0
C C6 2 0.5000 0.0000 0.0892 1.0
C C7 2 0.5000 0.0000 0.5130 1.0
] |
Carbon-24 | C-72714-6010-29 | 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 [4.1965]
_cell_length_b [2.4329]
_cell_length_c [3.3303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [28.8787]
_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 0.4995 1.0
] |
Carbon-24 | C-102864-296-36 | 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 [P-1]
_cell_length_a [3.0482]
_cell_length_b [4.7306]
_cell_length_c [6.5060]
_cell_angle_alpha [104.1510]
_cell_angle_beta [92.3200]
_cell_angle_gamma [104.9980]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [87.3297]
_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 0.0823 0.6331 0.0798 1.0
C C1 2 0.0884 0.9487 0.0795 1.0
C C2 2 0.2851 0.6501 0.2864 1.0
C C3 2 0.2892 0.1370 0.2849 1.0
C C4 2 0.3903 0.4448 0.3889 1.0
C C5 2 0.4016 0.9496 0.3977 1.0
] |
Carbon-24 | C-80199-6032-23 | 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 [2.4598]
_cell_length_b [2.5362]
_cell_length_c [6.4489]
_cell_angle_alpha [80.2631]
_cell_angle_beta [88.8125]
_cell_angle_gamma [84.5639]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [39.4740]
_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 0.0005 0.0600 0.3892 1.0
C C1 2 0.4973 0.7735 0.9484 1.0
C C2 2 0.4987 0.8816 0.7179 1.0
] |
Carbon-24 | C-90829-2589-37 | 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 [9.3096]
_cell_length_b [2.4477]
_cell_length_c [5.9827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [135.3177]
_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 0.0295 0.5000 0.7584 1.0
C C1 4 0.0536 0.0000 0.9125 1.0
C C2 4 0.1255 0.5000 0.3591 1.0
C C3 4 0.1408 0.5000 0.6066 1.0
C C4 4 0.2076 0.0000 0.2841 1.0
C C5 4 0.2089 0.0000 0.0322 1.0
] |
Carbon-24 | C-126136-4977-13 | 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 [3.6743]
_cell_length_b [4.8303]
_cell_length_c [4.8897]
_cell_angle_alpha [108.2239]
_cell_angle_beta [104.1842]
_cell_angle_gamma [111.9217]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [69.7264]
_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 0.0623 0.1878 0.5690 1.0
C C1 2 0.1682 0.1653 0.0791 1.0
C C2 2 0.3137 0.3443 0.9210 1.0
C C3 2 0.3760 0.8573 0.5012 1.0
C C4 2 0.3763 0.3157 0.4278 1.0
] |
Carbon-24 | C-177222-86-18 | 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 [2.8707]
_cell_length_b [4.6680]
_cell_length_c [4.6719]
_cell_angle_alpha [76.2318]
_cell_angle_beta [74.3078]
_cell_angle_gamma [85.8260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [58.5382]
_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 0.4979 0.3790 0.1214 1.0
C C1 2 0.4992 0.9064 0.4060 1.0
C C2 2 0.4993 0.0673 0.1165 1.0
C C3 2 0.4998 0.6163 0.5672 1.0
] |
Carbon-24 | C-90825-876-33 | 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 [12.1471]
_cell_length_b [2.4743]
_cell_length_c [3.6961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [107.8299]
_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 0.0546 0.5000 0.0753 1.0
C C1 4 0.1215 0.0000 0.1482 1.0
C C2 4 0.2144 0.0000 0.5178 1.0
C C3 4 0.2149 0.0000 0.9256 1.0
] |
Carbon-24 | C-136208-4716-15 | 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-3m1]
_cell_length_a [2.4829]
_cell_length_b [2.4829]
_cell_length_c [10.2006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [54.4591]
_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 0.0000 0.0752 1.0
C C1 2 0.3333 0.6667 0.2739 1.0
C C2 2 0.3333 0.6667 0.6762 1.0
C C3 2 0.3333 0.6667 0.1242 1.0
C C4 2 0.3333 0.6667 0.5253 1.0
] |
Carbon-24 | C-28250-3871-35 | 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 [R-3m]
_cell_length_a [2.4290]
_cell_length_b [2.4290]
_cell_length_c [8.4479]
_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 [43.1665]
_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 0.3348 1.0
] |
Carbon-24 | C-172930-9950-1 | 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 [Pmma]
_cell_length_a [2.4820]
_cell_length_b [3.8432]
_cell_length_c [3.7399]
_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 [35.6747]
_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 0.2944 0.6181 1.0
C C1 2 0.2500 0.0000 0.8856 1.0
] |
Carbon-24 | C-41262-9862-28 | 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 [8.6786]
_cell_length_b [3.9060]
_cell_length_c [3.7767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [115.5871]
_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 0.0057 0.6061 0.6947 1.0
C C1 4 0.0715 0.9591 0.9433 1.0
C C2 4 0.1296 0.3209 0.9087 1.0
C C3 4 0.1713 0.4949 0.3260 1.0
C C4 4 0.2405 0.8253 0.2715 1.0
] |
Carbon-24 | C-107746-1080-50 | 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 [2.4801]
_cell_length_b [2.4801]
_cell_length_c [24.5257]
_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 [130.6457]
_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 0.0929 1.0
C C1 6 0.0000 0.0000 0.1566 1.0
C C2 6 0.0000 0.0000 0.2605 1.0
C C3 6 0.0000 0.0000 0.3226 1.0
] |
Carbon-24 | C-136249-3748-28 | 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 [P2_1/m]
_cell_length_a [3.6823]
_cell_length_b [2.4743]
_cell_length_c [7.3521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [66.8014]
_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 0.0379 0.7500 0.4445 1.0
C C1 2 0.0565 0.7500 0.9608 1.0
C C2 2 0.2448 0.7500 0.8103 1.0
C C3 2 0.2819 0.2500 0.7063 1.0
C C4 2 0.4458 0.7500 0.4415 1.0
] |
Carbon-24 | C-73637-6506-6 | 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 [I4/mmm]
_cell_length_a [4.3057]
_cell_length_b [4.3057]
_cell_length_c [2.4725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [45.8379]
_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 0.1804 0.1804 0.0000 1.0
] |
Carbon-24 | C-90833-5103-10 | 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 [6.3069]
_cell_length_b [2.4450]
_cell_length_c [7.4126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [112.3787]
_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 0.0525 0.5000 0.0939 1.0
C C1 4 0.1015 0.0000 0.1844 1.0
C C2 4 0.1074 0.5000 0.4773 1.0
C C3 4 0.1688 0.0000 0.3830 1.0
] |
Carbon-24 | C-102875-8418-23 | 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 [3.1884]
_cell_length_b [4.3284]
_cell_length_c [4.4451]
_cell_angle_alpha [82.2498]
_cell_angle_beta [73.4272]
_cell_angle_gamma [75.0863]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [56.6907]
_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 0.0022 0.3795 0.1213 1.0
C C1 2 0.1877 0.9073 0.4072 1.0
C C2 2 0.3160 0.6156 0.5676 1.0
C C3 2 0.3178 0.0682 0.1166 1.0
] |
Carbon-24 | C-130530-3416-33 | 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 [Cm]
_cell_length_a [4.2079]
_cell_length_b [2.4289]
_cell_length_c [8.4024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [85.5022]
_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 0.0752 0.0000 0.8216 1.0
C C1 2 0.2423 0.5000 0.8224 1.0
C C2 2 0.2881 0.5000 0.1513 1.0
C C3 2 0.3215 0.0000 0.4914 1.0
C C4 2 0.4545 0.0000 0.1517 1.0
C C5 2 0.4881 0.5000 0.4917 1.0
] |
Carbon-24 | C-113064-8679-11 | 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 [2.4268]
_cell_length_b [2.4251]
_cell_length_c [3.0328]
_cell_angle_alpha [78.2661]
_cell_angle_beta [72.6747]
_cell_angle_gamma [60.1500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C2]'
_cell_volume [14.7453]
_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 0.3336 0.8337 0.9998 1.0
] |
Carbon-24 | C-145350-4405-55 | 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 [6.9024]
_cell_length_b [2.4560]
_cell_length_c [6.5541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [104.9532]
_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 0.0077 0.0000 0.6222 1.0
C C1 4 0.1344 0.5000 0.7101 1.0
C C2 4 0.2189 0.0000 0.4282 1.0
C C3 4 0.2308 0.5000 0.9455 1.0
] |
Carbon-24 | C-150719-574-54 | C | data_[C36]
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 [13.6734]
_cell_length_b [2.4437]
_cell_length_c [7.6054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C36]'
_cell_volume [250.2967]
_cell_formula_units_Z [36]
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 0.0442 0.5000 0.9658 1.0
C C1 2 0.0843 0.0000 0.5870 1.0
C C2 2 0.1030 0.0000 0.9736 1.0
C C3 2 0.1204 0.5000 0.5330 1.0
C C4 2 0.1896 0.5000 0.4139 1.0
C C5 2 0.1978 0.0000 0.9591 1.0
C C6 2 0.2238 0.0000 0.3567 1.0
C C7 2 0.2568 0.5000 0.9654 1.0
C C8 2 0.3110 0.0000 0.2641 1.0
C C9 2 0.3258 0.5000 0.8327 1.0
C C10 2 0.3281 0.5000 0.1599 1.0
C C11 2 0.3677 0.0000 0.7966 1.0
C C12 2 0.3866 0.0000 0.4288 1.0
C C13 2 0.4204 0.5000 0.5019 1.0
C C14 2 0.4334 0.5000 0.1324 1.0
C C15 2 0.4739 0.0000 0.7715 1.0
C C16 2 0.4751 0.0000 0.0970 1.0
C C17 2 0.4932 0.5000 0.6690 1.0
] |
Carbon-24 | C-193926-6320-18 | 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 [P2/m]
_cell_length_a [2.5326]
_cell_length_b [2.4573]
_cell_length_c [6.4322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [39.5395]
_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 0.0669 0.5000 0.6110 1.0
C C1 2 0.1215 0.0000 0.7175 1.0
C C2 2 0.2296 0.0000 0.9479 1.0
] |
Carbon-24 | C-76032-8953-30 | 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 [2.5115]
_cell_length_b [4.8238]
_cell_length_c [5.8693]
_cell_angle_alpha [96.9554]
_cell_angle_beta [98.7577]
_cell_angle_gamma [92.3168]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.6362]
_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 0.0383 0.6217 0.6869 1.0
C C1 1 0.0476 0.9223 0.8130 1.0
C C2 1 0.1256 0.5121 0.9171 1.0
C C3 1 0.1382 0.8016 0.0558 1.0
C C4 1 0.4046 0.1893 0.5236 1.0
C C5 1 0.4947 0.5204 0.5550 1.0
C C6 1 0.5357 0.0878 0.7726 1.0
C C7 1 0.6046 0.5706 0.3230 1.0
C C8 1 0.6341 0.3450 0.9537 1.0
C C9 1 0.6885 0.8308 0.2132 1.0
C C10 1 0.7025 0.3270 0.2066 1.0
C C11 1 0.8087 0.1109 0.3680 1.0
] |
Carbon-24 | C-40110-5594-37 | 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 [4.2105]
_cell_length_b [2.4300]
_cell_length_c [8.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [86.1154]
_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 0.0307 0.0000 0.7139 1.0
C C1 2 0.1098 0.5000 0.3749 1.0
C C2 2 0.2767 0.0000 0.3755 1.0
C C3 2 0.3300 0.5000 0.0411 1.0
C C4 2 0.3641 0.0000 0.7140 1.0
C C5 2 0.4967 0.0000 0.0411 1.0
] |
Carbon-24 | C-106857-1903-9 | 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 [4.2002]
_cell_length_b [2.4322]
_cell_length_c [3.1051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [28.9979]
_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 0.1664 0.0000 0.4992 1.0
] |
Carbon-24 | C-148225-7911-51 | 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 [5.0692]
_cell_length_b [4.2258]
_cell_length_c [4.8292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2319]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [99.3253]
_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 0.1575 0.1818 0.5866 1.0
C C1 8 0.2202 0.3367 0.8714 1.0
] |
Carbon-24 | C-189705-3285-7 | C | data_[C30]
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 [2.4766]
_cell_length_b [2.4766]
_cell_length_c [30.7881]
_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 '[C30]'
_cell_volume [163.5347]
_cell_formula_units_Z [30]
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 0.0233 1.0
C C1 6 0.0000 0.0000 0.1096 1.0
C C2 6 0.0000 0.0000 0.1569 1.0
C C3 6 0.0000 0.0000 0.2405 1.0
C C4 6 0.0000 0.0000 0.2934 1.0
] |
Carbon-24 | C-136243-305-44 | 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 [8.9270]
_cell_length_b [3.6492]
_cell_length_c [2.6716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [86.4791]
_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 0.1727 0.3077 0.9972 1.0
C C1 4 0.0777 0.0000 0.9972 1.0
] |
Carbon-24 | C-130501-2246-15 | 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 [8.3204]
_cell_length_b [5.4976]
_cell_length_c [4.3274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C28]'
_cell_volume [171.1253]
_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 8 0.0038 0.1377 0.1793 1.0
C C1 8 0.1587 0.2575 0.5001 1.0
C C2 8 0.1848 0.1573 0.8526 1.0
C C3 4 0.0810 0.5000 0.4955 1.0
] |
Carbon-24 | C-193934-9379-48 | C | data_[C40]
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 [2.4463]
_cell_length_b [12.5214]
_cell_length_c [8.8098]
_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 '[C40]'
_cell_volume [269.8499]
_cell_formula_units_Z [40]
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 0.0521 0.3783 1.0
C C1 8 0.0000 0.1160 0.9069 1.0
C C2 8 0.0000 0.1405 0.0707 1.0
C C3 8 0.0000 0.1580 0.6418 1.0
C C4 8 0.0000 0.2133 0.7959 1.0
] |
Carbon-24 | C-130522-136-30 | 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 [4.2172]
_cell_length_b [2.4212]
_cell_length_c [3.1195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [29.1211]
_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 0.1669 0.0000 0.9990 1.0
] |
Carbon-24 | C-13655-7913-48 | 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 [9.0178]
_cell_length_b [2.4845]
_cell_length_c [4.0877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [90.9094]
_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 0.0563 0.0000 0.8786 1.0
C C1 4 0.0580 0.5000 0.6525 1.0
C C2 4 0.2138 0.0000 0.0596 1.0
C C3 4 0.2278 0.5000 0.5844 1.0
] |
Carbon-24 | C-157674-4910-37 | 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 [2.4813]
_cell_length_c [4.2176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [70.0162]
_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 0.0181 0.0000 0.1825 1.0
C C1 4 0.0604 0.5000 0.6863 1.0
C C2 4 0.2406 0.0000 0.3889 1.0
] |
Carbon-24 | C-80168-1847-40 | 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 [4.6428]
_cell_length_b [4.9673]
_cell_length_c [4.1134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [90.7564]
_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 0.2404 0.3825 1.0
C C1 4 0.0277 0.5000 0.8276 1.0
C C2 4 0.1153 0.0000 0.1691 1.0
] |
Carbon-24 | C-145327-8310-35 | 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 [13.8132]
_cell_length_b [2.4759]
_cell_length_c [4.2335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1291]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [140.4073]
_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 0.0098 0.5000 0.8337 1.0
C C1 4 0.0294 0.0000 0.3629 1.0
C C2 4 0.1217 0.5000 0.8117 1.0
C C3 4 0.1283 0.0000 0.6031 1.0
C C4 4 0.2243 0.5000 0.0514 1.0
C C5 4 0.2364 0.0000 0.5785 1.0
] |
Carbon-24 | C-57162-5454-12 | 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 [C222_1]
_cell_length_a [3.3642]
_cell_length_b [15.9090]
_cell_length_c [3.4885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [C]
_chemical_formula_sum '[C32]'
_cell_volume [186.7091]
_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 8 0.1685 0.1985 0.0961 1.0
C C1 8 0.1750 0.3907 0.5858 1.0
C C2 4 0.0000 0.0554 0.2500 1.0
C C3 4 0.0000 0.2444 0.7500 1.0
C C4 4 0.0000 0.4410 0.2500 1.0
C C5 4 0.2293 0.0000 0.5000 1.0
] |
Carbon-24 | C-106844-7188-30 | 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 [3.9548]
_cell_length_b [4.9255]
_cell_length_c [5.8979]
_cell_angle_alpha [69.2496]
_cell_angle_beta [78.7349]
_cell_angle_gamma [86.5431]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [105.3618]
_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 0.0292 0.4831 0.2525 1.0
C C1 1 0.0543 0.9574 0.3402 1.0
C C2 1 0.1054 0.9614 0.9401 1.0
C C3 1 0.2296 0.7694 0.1884 1.0
C C4 1 0.2697 0.2258 0.3032 1.0
C C5 1 0.3321 0.1823 0.7585 1.0
C C6 1 0.4238 0.2468 0.5101 1.0
C C7 1 0.5243 0.3539 0.8366 1.0
C C8 1 0.5886 0.2886 0.0850 1.0
C C9 1 0.5941 0.7317 0.2014 1.0
C C10 1 0.6798 0.4885 0.4266 1.0
C C11 1 0.7161 0.5500 0.6376 1.0
C C12 1 0.8035 0.5506 0.0574 1.0
C C13 1 0.8041 0.0134 0.1440 1.0
C C14 1 0.9281 0.7833 0.6072 1.0
C C15 1 0.9765 0.7726 0.8305 1.0
] |
Carbon-24 | C-142740-3180-53 | 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 [8.0908]
_cell_length_b [2.4337]
_cell_length_c [5.9605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [91.5329]
_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 0.0384 0.0000 0.7841 1.0
C C1 4 0.0753 0.5000 0.9686 1.0
C C2 4 0.1887 0.0000 0.4968 1.0
C C3 4 0.2066 0.0000 0.7558 1.0
] |
Carbon-24 | C-157670-1845-23 | 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 [2.4734]
_cell_length_b [5.4594]
_cell_length_c [4.2337]
_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 [57.1683]
_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 0.1536 0.4340 1.0
C C1 2 0.0000 0.2382 0.7735 1.0
C C2 2 0.5000 0.1338 0.9309 1.0
C C3 2 0.5000 0.2394 0.2623 1.0
C C4 1 0.0000 0.5000 0.9099 1.0
C C5 1 0.5000 0.5000 0.1316 1.0
] |
Carbon-24 | C-40114-7976-26 | 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 [6.3144]
_cell_length_b [2.4635]
_cell_length_c [5.2849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [82.0779]
_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 0.0359 1.0
C C1 4 0.2069 0.5000 0.1616 1.0
C C2 4 0.2419 0.5000 0.4370 1.0
] |
Carbon-24 | C-53828-4519-40 | 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 [P-1]
_cell_length_a [3.3361]
_cell_length_b [4.8407]
_cell_length_c [4.8631]
_cell_angle_alpha [69.6817]
_cell_angle_beta [88.0913]
_cell_angle_gamma [77.3447]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [71.7806]
_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 0.1060 0.1958 0.1115 1.0
C C1 2 0.1466 0.6762 0.1461 1.0
C C2 2 0.2539 0.3628 0.2591 1.0
C C3 2 0.2566 0.8811 0.2581 1.0
C C4 2 0.4991 0.8516 0.5000 1.0
] |
Carbon-24 | C-92111-7590-50 | 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 [Cm]
_cell_length_a [8.8503]
_cell_length_b [2.4525]
_cell_length_c [5.3627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [115.7985]
_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 0.0189 0.0000 0.4497 1.0
C C1 2 0.0554 0.5000 0.0822 1.0
C C2 2 0.0981 0.0000 0.9357 1.0
C C3 2 0.1013 0.5000 0.3644 1.0
C C4 2 0.2575 0.5000 0.4575 1.0
C C5 2 0.2696 0.0000 0.8792 1.0
C C6 2 0.3149 0.5000 0.7283 1.0
C C7 2 0.3711 0.5000 0.2820 1.0
C C8 2 0.3797 0.0000 0.1157 1.0
C C9 2 0.4844 0.5000 0.7093 1.0
] |
Carbon-24 | C-47616-513-46 | 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 [11.0174]
_cell_length_b [2.4266]
_cell_length_c [7.6506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [163.8234]
_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 0.0424 0.5000 0.6154 1.0
C C1 4 0.0809 0.0000 0.7272 1.0
C C2 4 0.1441 0.0000 0.1138 1.0
C C3 4 0.1683 0.5000 0.2183 1.0
C C4 4 0.1952 0.0000 0.9683 1.0
C C5 4 0.2304 0.5000 0.4414 1.0
] |
Carbon-24 | C-184031-5230-42 | 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 [2.4817]
_cell_length_c [4.2232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9860]
_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 0.0163 0.5000 0.6823 1.0
C C1 4 0.0613 0.0000 0.1869 1.0
C C2 4 0.2394 0.5000 0.8894 1.0
] |
Carbon-24 | C-142773-2815-8 | 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 [2.5228]
_cell_length_b [4.3063]
_cell_length_c [4.4547]
_cell_angle_alpha [103.0905]
_cell_angle_beta [97.5561]
_cell_angle_gamma [94.6207]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [46.4228]
_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 0.0631 0.8586 0.0770 1.0
C C1 2 0.2378 0.0384 0.4160 1.0
C C2 2 0.4252 0.3718 0.3847 1.0
C C3 2 0.4758 0.3413 0.0438 1.0
] |
Carbon-24 | C-126181-8319-55 | 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 [6.9483]
_cell_length_b [2.4818]
_cell_length_c [4.2185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9836]
_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 0.0172 0.0000 0.6826 1.0
C C1 4 0.0615 0.5000 0.1873 1.0
C C2 4 0.2399 0.0000 0.8888 1.0
] |
Carbon-24 | C-53820-5674-9 | 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 [6.9457]
_cell_length_b [2.4812]
_cell_length_c [4.2195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9584]
_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 0.0164 0.0000 0.6823 1.0
C C1 4 0.0604 0.5000 0.1868 1.0
C C2 4 0.2394 0.0000 0.8888 1.0
] |
Carbon-24 | C-193926-6320-40 | 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 [2.4673]
_cell_length_b [4.1727]
_cell_length_c [8.2089]
_cell_angle_alpha [90.4885]
_cell_angle_beta [91.2748]
_cell_angle_gamma [90.0372]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [84.4883]
_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 0.1744 0.1231 0.9576 1.0
C C1 1 0.3514 0.0132 0.6293 1.0
C C2 1 0.3522 0.6786 0.6335 1.0
C C3 1 0.4128 0.6955 0.2792 1.0
C C4 1 0.4134 0.3619 0.2818 1.0
C C5 1 0.6731 0.1232 0.9582 1.0
C C6 1 0.8513 0.1786 0.6290 1.0
C C7 1 0.8522 0.5135 0.6335 1.0
C C8 1 0.9129 0.8615 0.2803 1.0
C C9 1 0.9135 0.1958 0.2834 1.0
] |
Carbon-24 | C-141057-8821-36 | 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 [9.3166]
_cell_length_b [4.2986]
_cell_length_c [3.3710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [134.6342]
_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 0.1345 0.1778 0.9631 1.0
C C1 8 0.2411 0.3237 0.6928 1.0
C C2 4 0.0000 0.3427 0.0000 1.0
] |
Carbon-24 | C-9603-8567-38 | 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 [P1]
_cell_length_a [2.4828]
_cell_length_b [4.9263]
_cell_length_c [6.1362]
_cell_angle_alpha [109.4380]
_cell_angle_beta [96.4185]
_cell_angle_gamma [97.2441]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.2539]
_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 0.0424 0.3152 0.4682 1.0
C C1 1 0.3378 0.6019 0.0833 1.0
C C2 1 0.3403 0.7856 0.9255 1.0
C C3 1 0.3686 0.0516 0.1417 1.0
C C4 1 0.3883 0.8729 0.3043 1.0
C C5 1 0.5908 0.2256 0.7841 1.0
C C6 1 0.6175 0.4290 0.6138 1.0
C C7 1 0.7919 0.4190 0.0455 1.0
C C8 1 0.8044 0.7522 0.7759 1.0
C C9 1 0.9092 0.2387 0.1992 1.0
C C10 1 0.9477 0.9806 0.4459 1.0
C C11 1 0.9859 0.0259 0.6997 1.0
] |
Carbon-24 | C-148252-2749-42 | 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 [I4/mmm]
_cell_length_a [4.3066]
_cell_length_b [4.3066]
_cell_length_c [2.4738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [45.8816]
_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 0.1805 0.8195 0.0000 1.0
] |
Carbon-24 | C-40089-3949-22 | 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 [3.3010]
_cell_length_b [3.6403]
_cell_length_c [4.0654]
_cell_angle_alpha [113.3480]
_cell_angle_beta [99.0186]
_cell_angle_gamma [93.4929]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [43.8883]
_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 0.1545 0.0768 0.6530 1.0
C C1 2 0.3469 0.4833 0.8465 1.0
C C2 2 0.3472 0.8636 0.8462 1.0
] |
Carbon-24 | C-13694-2590-56 | 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 [2.4241]
_cell_length_b [2.4309]
_cell_length_c [3.0527]
_cell_angle_alpha [70.4781]
_cell_angle_beta [86.3488]
_cell_angle_gamma [60.0836]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C2]'
_cell_volume [14.5782]
_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 0.1665 0.1666 0.9994 1.0
] |
Carbon-24 | C-126187-3348-35 | 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 [2.4414]
_cell_length_b [4.6149]
_cell_length_c [6.3323]
_cell_angle_alpha [93.9376]
_cell_angle_beta [90.5094]
_cell_angle_gamma [105.3036]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [68.6253]
_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 0.0136 0.5439 0.1075 1.0
C C1 2 0.0875 0.6654 0.7118 1.0
C C2 2 0.1732 0.8616 0.1873 1.0
C C3 2 0.2540 0.9926 0.7808 1.0
C C4 2 0.4558 0.4151 0.4091 1.0
] |
Carbon-24 | C-170340-7457-42 | 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 [2.4289]
_cell_length_b [2.4289]
_cell_length_c [8.3934]
_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 [42.8845]
_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 0.1660 1.0
] |
Carbon-24 | C-172933-8739-44 | 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 [2.4295]
_cell_length_b [2.4299]
_cell_length_c [8.4166]
_cell_angle_alpha [88.8082]
_cell_angle_beta [88.4955]
_cell_angle_gamma [60.0032]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [43.0149]
_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 0.0558 0.6329 0.8643 1.0
C C1 1 0.1839 0.5313 0.2040 1.0
C C2 1 0.3889 0.9663 0.8633 1.0
C C3 1 0.4658 0.8917 0.5358 1.0
C C4 1 0.7997 0.2245 0.5348 1.0
C C5 1 0.8510 0.1976 0.2050 1.0
] |
Carbon-24 | C-92128-7037-4 | 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 [6.9476]
_cell_length_b [2.4807]
_cell_length_c [4.2184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9727]
_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 0.0159 0.0000 0.6826 1.0
C C1 4 0.0624 0.5000 0.1864 1.0
C C2 4 0.2388 0.0000 0.8893 1.0
] |
Carbon-24 | C-40138-885-49 | 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 [3.8733]
_cell_length_b [4.2248]
_cell_length_c [4.5648]
_cell_angle_alpha [77.8119]
_cell_angle_beta [84.7229]
_cell_angle_gamma [86.7647]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [72.6521]
_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 0.0530 0.0520 0.3525 1.0
C C1 2 0.0763 0.0763 0.8622 1.0
C C2 2 0.2959 0.2937 0.2157 1.0
C C3 2 0.3078 0.3053 0.8930 1.0
C C4 2 0.4925 0.4950 0.3388 1.0
] |
Carbon-24 | C-57115-1468-17 | 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 [C222_1]
_cell_length_a [5.4374]
_cell_length_b [6.5289]
_cell_length_c [2.4629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [87.4323]
_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 0.2370 0.3168 0.6308 1.0
C C1 4 0.0000 0.4315 0.7500 1.0
C C2 4 0.0819 0.0000 0.0000 1.0
] |
Carbon-24 | C-53810-7621-4 | 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 [6.3421]
_cell_length_b [2.4571]
_cell_length_c [5.3311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [82.2297]
_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 0.1159 0.0000 0.0324 1.0
C C1 4 0.2158 0.5000 0.1605 1.0
C C2 4 0.2459 0.5000 0.4364 1.0
] |
Carbon-24 | C-80191-3962-17 | 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 [4.0594]
_cell_length_b [2.4865]
_cell_length_c [4.6954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [45.5569]
_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 0.1005 0.0000 0.3875 1.0
C C1 2 0.1326 0.0000 0.9206 1.0
C C2 2 0.3257 0.5000 0.3822 1.0
C C3 2 0.3338 0.5000 0.0351 1.0
] |
Carbon-24 | C-193948-359-34 | 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 [3.5169]
_cell_length_b [3.5169]
_cell_length_c [3.3204]
_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 [35.5667]
_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 0.2321 0.4642 0.2500 1.0
] |
Carbon-24 | C-170908-5383-54 | 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 [12.9755]
_cell_length_b [2.5037]
_cell_length_c [6.7278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C32]'
_cell_volume [187.8042]
_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 0.0371 0.0000 0.5701 1.0
C C1 2 0.0556 0.5000 0.9201 1.0
C C2 2 0.0561 0.0000 0.3489 1.0
C C3 2 0.0957 0.5000 0.7242 1.0
C C4 2 0.1320 0.5000 0.3700 1.0
C C5 2 0.1579 0.5000 0.1716 1.0
C C6 2 0.2246 0.0000 0.2010 1.0
C C7 2 0.2251 0.5000 0.7809 1.0
C C8 2 0.2483 0.5000 0.6053 1.0
C C9 2 0.3084 0.0000 0.1187 1.0
C C10 2 0.3257 0.5000 0.0213 1.0
C C11 2 0.3538 0.0000 0.3630 1.0
C C12 2 0.3695 0.5000 0.6697 1.0
C C13 2 0.4052 0.5000 0.4930 1.0
C C14 2 0.4539 0.5000 0.0925 1.0
C C15 2 0.4794 0.5000 0.9011 1.0
] |
Carbon-24 | C-152589-5332-25 | 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 [C2/m]
_cell_length_a [8.8569]
_cell_length_b [2.4847]
_cell_length_c [5.4868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [112.4571]
_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 0.0852 0.0000 0.5939 1.0
C C1 4 0.0916 0.5000 0.0180 1.0
C C2 4 0.1346 0.5000 0.7688 1.0
C C3 4 0.1738 0.0000 0.1659 1.0
C C4 4 0.1983 0.0000 0.4513 1.0
] |
Carbon-24 | C-170892-2455-42 | 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 [2.5105]
_cell_length_b [4.2974]
_cell_length_c [6.3978]
_cell_angle_alpha [98.6818]
_cell_angle_beta [93.3727]
_cell_angle_gamma [92.9940]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [67.9841]
_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 0.2114 0.2215 0.3706 1.0
C C1 2 0.2392 0.5408 0.2969 1.0
C C2 2 0.2459 0.2784 0.6118 1.0
C C3 2 0.2640 0.5724 0.0589 1.0
C C4 2 0.3121 0.9708 0.7012 1.0
C C5 2 0.4852 0.9171 0.0771 1.0
] |
Carbon-24 | C-189726-6424-3 | 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 [Cmcm]
_cell_length_a [5.7990]
_cell_length_b [6.1568]
_cell_length_c [2.4266]
_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 [86.6366]
_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 0.2053 0.2843 0.2500 1.0
C C1 4 0.0000 0.4286 0.2500 1.0
] |
Carbon-24 | C-28236-2280-9 | 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 [2.4256]
_cell_length_b [2.4294]
_cell_length_c [3.0593]
_cell_angle_alpha [69.2376]
_cell_angle_beta [73.2646]
_cell_angle_gamma [60.0063]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C2]'
_cell_volume [14.4624]
_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 0.3336 0.8339 0.4990 1.0
] |
Carbon-24 | C-136223-1797-15 | 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 [Imma]
_cell_length_a [2.6104]
_cell_length_b [3.6777]
_cell_length_c [8.1756]
_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 '[C12]'
_cell_volume [78.4896]
_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 0.0626 0.0805 1.0
C C1 4 0.0000 0.2500 0.8031 1.0
] |
Carbon-24 | C-106859-2905-17 | 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 [P6_3/mmc]
_cell_length_a [2.4730]
_cell_length_b [2.4730]
_cell_length_c [4.1174]
_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 [21.8077]
_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 0.5625 1.0
] |
Carbon-24 | C-170882-2973-16 | 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 [P-1]
_cell_length_a [4.4175]
_cell_length_b [4.7569]
_cell_length_c [5.8388]
_cell_angle_alpha [108.2000]
_cell_angle_beta [93.4622]
_cell_angle_gamma [93.8638]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [115.8596]
_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 2 0.0397 0.1170 0.8029 1.0
C C1 2 0.0986 0.6292 0.0620 1.0
C C2 2 0.1237 0.4296 0.4672 1.0
C C3 2 0.1626 0.1321 0.3196 1.0
C C4 2 0.3689 0.1209 0.8074 1.0
C C5 2 0.3930 0.5914 0.5431 1.0
C C6 2 0.4299 0.6287 0.0615 1.0
C C7 2 0.4849 0.1241 0.3131 1.0
] |
Carbon-24 | C-189722-5605-4 | 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 [2.5026]
_cell_length_b [4.6252]
_cell_length_c [7.2894]
_cell_angle_alpha [92.2294]
_cell_angle_beta [95.7751]
_cell_angle_gamma [95.0090]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C14]'
_cell_volume [83.5285]
_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 0.1084 0.7346 0.1570 1.0
C C1 1 0.3738 0.4817 0.6893 1.0
C C2 1 0.3871 0.2321 0.8077 1.0
C C3 1 0.3921 0.9525 0.7074 1.0
C C4 1 0.4533 0.7152 0.8404 1.0
C C5 1 0.6979 0.9302 0.2101 1.0
C C6 1 0.7922 0.0482 0.4096 1.0
C C7 1 0.8444 0.5410 0.5775 1.0
C C8 1 0.8451 0.3546 0.4111 1.0
C C9 1 0.8506 0.8862 0.5831 1.0
C C10 1 0.8527 0.2108 0.1156 1.0
C C11 1 0.9145 0.2969 0.9270 1.0
C C12 1 0.9736 0.4447 0.2387 1.0
C C13 1 0.9914 0.6448 0.9491 1.0
] |
Carbon-24 | C-80186-3462-26 | 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 [4.0632]
_cell_length_b [4.7536]
_cell_length_c [4.7824]
_cell_angle_alpha [100.2514]
_cell_angle_beta [96.1328]
_cell_angle_gamma [101.8404]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [87.9718]
_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 0.0920 0.2502 0.9105 1.0
C C1 2 0.1210 0.7496 0.8774 1.0
C C2 2 0.2134 0.0116 0.7860 1.0
C C3 2 0.2148 0.4878 0.7858 1.0
C C4 2 0.4197 0.0952 0.5794 1.0
C C5 2 0.4197 0.4047 0.5801 1.0
] |
Carbon-24 | C-92140-8673-23 | 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 [6.5091]
_cell_length_b [12.2447]
_cell_length_c [2.4579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [C]
_chemical_formula_sum '[C28]'
_cell_volume [189.3024]
_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 0.0536 0.6639 0.2737 1.0
C C1 4 0.1215 0.2140 0.0876 1.0
C C2 4 0.1270 0.0422 0.6153 1.0
C C3 4 0.1325 0.3388 0.1269 1.0
C C4 4 0.1954 0.9855 0.1826 1.0
C C5 4 0.2093 0.3896 0.6964 1.0
C C6 4 0.2101 0.1606 0.6366 1.0
] |
Carbon-24 | C-141037-8469-27 | 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 [C2/m]
_cell_length_a [6.8656]
_cell_length_b [2.4466]
_cell_length_c [8.4853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [138.2405]
_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 0.0023 0.5000 0.5855 1.0
C C1 4 0.0037 0.0000 0.6658 1.0
C C2 4 0.0216 0.0000 0.8419 1.0
C C3 4 0.0585 0.5000 0.0925 1.0
C C4 4 0.2420 0.0000 0.9452 1.0
] |
Carbon-24 | C-13661-7792-20 | 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 [2.5810]
_cell_length_b [4.2495]
_cell_length_c [4.6423]
_cell_angle_alpha [81.5942]
_cell_angle_beta [78.7207]
_cell_angle_gamma [74.9405]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [47.9722]
_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 0.0935 0.8164 0.0312 1.0
C C1 2 0.3027 0.6608 0.7550 1.0
C C2 2 0.3970 0.3024 0.7845 1.0
C C3 2 0.4759 0.8373 0.5012 1.0
] |
Carbon-24 | C-28224-863-19 | 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 [6.7638]
_cell_length_b [2.4874]
_cell_length_c [7.7388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [120.9273]
_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 0.0117 0.5000 0.1070 1.0
C C1 4 0.1210 0.0000 0.5227 1.0
C C2 4 0.1437 0.0000 0.1813 1.0
C C3 4 0.2123 0.5000 0.9381 1.0
C C4 4 0.2467 0.5000 0.6142 1.0
] |
Carbon-24 | C-96694-8817-46 | 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 [5.9697]
_cell_length_b [5.9588]
_cell_length_c [2.4252]
_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 [86.2704]
_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 0.2029 0.2827 0.7500 1.0
C C1 4 0.0000 0.4255 0.7500 1.0
] |
Carbon-24 | C-41273-2006-36 | 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 [6.2609]
_cell_length_b [2.4709]
_cell_length_c [5.1677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [79.7236]
_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 0.1097 0.0000 0.9586 1.0
C C1 4 0.1921 0.5000 0.8338 1.0
C C2 4 0.2340 0.5000 0.5603 1.0
] |
Carbon-24 | C-152591-5216-13 | 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 [5.8931]
_cell_length_b [6.0461]
_cell_length_c [2.4251]
_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 [86.4071]
_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 0.2041 0.2824 0.2500 1.0
C C1 4 0.0000 0.4262 0.2500 1.0
] |
Carbon-24 | C-56499-9815-14 | 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 [P-1]
_cell_length_a [2.5274]
_cell_length_b [4.2947]
_cell_length_c [4.7103]
_cell_angle_alpha [68.4024]
_cell_angle_beta [78.2296]
_cell_angle_gamma [85.0869]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [46.5364]
_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 0.0166 0.1367 0.5645 1.0
C C1 2 0.0738 0.9443 0.8864 1.0
C C2 2 0.2685 0.5909 0.9128 1.0
C C3 2 0.4499 0.6477 0.5546 1.0
] |
Carbon-24 | C-107771-927-47 | 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 [Pmn2_1]
_cell_length_a [2.4851]
_cell_length_b [6.4964]
_cell_length_c [4.1576]
_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 [67.1219]
_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 0.0757 0.4407 1.0
C C1 2 0.0000 0.2968 0.5675 1.0
C C2 2 0.0000 0.3992 0.2446 1.0
C C3 2 0.0000 0.6378 0.2449 1.0
C C4 2 0.0000 0.6937 0.5928 1.0
C C5 2 0.0000 0.9207 0.7173 1.0
] |
Carbon-24 | C-130546-1595-35 | 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 [10.8871]
_cell_length_b [2.4481]
_cell_length_c [5.3129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [125.5003]
_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 0.0060 0.5000 0.7578 1.0
C C1 4 0.0654 0.0000 0.3168 1.0
C C2 4 0.1561 0.5000 0.8754 1.0
C C3 4 0.2161 0.0000 0.5197 1.0
C C4 4 0.2172 0.0000 0.8091 1.0
] |
Carbon-24 | C-47664-5276-59 | 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 [2.4253]
_cell_length_b [2.4316]
_cell_length_c [5.6052]
_cell_angle_alpha [84.8814]
_cell_angle_beta [84.4119]
_cell_angle_gamma [60.0661]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [28.4790]
_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 0.1697 0.0898 0.7488 1.0
C C1 2 0.4960 0.5772 0.2522 1.0
] |
Carbon-24 | C-152607-7999-24 | 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 [Fmmm]
_cell_length_a [2.4903]
_cell_length_b [6.7419]
_cell_length_c [8.3343]
_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 [139.9239]
_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 0.0940 1.0
C C1 8 0.0000 0.0000 0.1968 1.0
] |
Carbon-24 | C-126159-6870-8 | 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 [2.4781]
_cell_length_b [2.4781]
_cell_length_c [18.4406]
_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 [98.0698]
_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 0.2364 1.0
C C1 6 0.0000 0.0000 0.3186 1.0
C C2 6 0.0000 0.0000 0.4595 1.0
] |
Carbon-24 | C-40097-8776-48 | 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 [Imma]
_cell_length_a [2.4585]
_cell_length_b [2.5442]
_cell_length_c [12.0209]
_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 '[C12]'
_cell_volume [75.1896]
_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 0.2500 0.6044 1.0
C C1 4 0.0000 0.2500 0.7192 1.0
C C2 4 0.0000 0.2500 0.9584 1.0
] |
Carbon-24 | C-141018-4458-20 | 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 [2.4735]
_cell_length_b [5.4592]
_cell_length_c [4.2350]
_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 [57.1870]
_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 0.2596 0.5607 1.0
C C1 2 0.0000 0.3655 0.2291 1.0
C C2 2 0.5000 0.2609 0.0717 1.0
C C3 2 0.5000 0.3465 0.7325 1.0
C C4 1 0.0000 0.0000 0.4307 1.0
C C5 1 0.5000 0.0000 0.2095 1.0
] |
Carbon-24 | C-106873-5485-32 | 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 [I4/mcm]
_cell_length_a [4.8570]
_cell_length_b [4.8570]
_cell_length_c [4.1297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [97.4230]
_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 16 0.1501 0.3499 0.1852 1.0
] |
Carbon-24 | C-189724-308-19 | 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 [2.5011]
_cell_length_b [4.2547]
_cell_length_c [7.7776]
_cell_angle_alpha [82.1992]
_cell_angle_beta [84.3745]
_cell_angle_gamma [87.4022]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C14]'
_cell_volume [81.5598]
_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 0.0086 0.3404 0.3579 1.0
C C1 1 0.0604 0.9709 0.3582 1.0
C C2 1 0.1406 0.1202 0.8157 1.0
C C3 1 0.1433 0.9258 0.9854 1.0
C C4 1 0.1467 0.8616 0.5446 1.0
C C5 1 0.1495 0.5599 0.9818 1.0
C C6 1 0.2140 0.4456 0.8082 1.0
C C7 1 0.3191 0.5475 0.6151 1.0
C C8 1 0.5434 0.4902 0.2652 1.0
C C9 1 0.5774 0.8612 0.2653 1.0
C C10 1 0.6170 0.4070 0.0794 1.0
C C11 1 0.6182 0.0324 0.0810 1.0
C C12 1 0.8826 0.3795 0.5511 1.0
C C13 1 0.9930 0.0714 0.6521 1.0
] |
Carbon-24 | C-28236-2280-32 | 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 [2.4274]
_cell_length_b [5.3380]
_cell_length_c [5.4667]
_cell_angle_alpha [105.8340]
_cell_angle_beta [94.2500]
_cell_angle_gamma [90.3307]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [67.9331]
_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 0.2036 0.1652 0.2551 1.0
C C1 2 0.2100 0.6887 0.2753 1.0
C C2 2 0.2343 0.9720 0.4087 1.0
C C3 2 0.2968 0.4453 0.7593 1.0
C C4 2 0.3019 0.7166 0.7754 1.0
] |
Carbon-24 | C-106837-6296-52 | 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 [9.0249]
_cell_length_b [2.4852]
_cell_length_c [4.0872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [91.0021]
_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 0.0544 0.5000 0.8780 1.0
C C1 4 0.0600 0.0000 0.6532 1.0
C C2 4 0.2118 0.5000 0.0594 1.0
C C3 4 0.2306 0.0000 0.5851 1.0
] |
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