Database
stringclasses 1
value | Material ID
stringlengths 12
16
| Reduced Formula
stringclasses 1
value | CIF
stringlengths 761
1.7k
|
|---|---|---|---|
Carbon-24 | C-9603-8567-11 | 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 [2.4288]
_cell_length_b [2.4288]
_cell_length_c [8.3953]
_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 [42.8877]
_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 0.1655 1.0
] |
Carbon-24 | C-176648-5645-38 | 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 [2.4807]
_cell_length_b [5.4651]
_cell_length_c [8.4662]
_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 [114.7800]
_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 0.1375 0.8015 1.0
C C1 4 0.0000 0.2328 0.9803 1.0
C C2 4 0.5000 0.1460 0.0644 1.0
C C3 4 0.5000 0.2342 0.2369 1.0
C C4 2 0.0000 0.0000 0.4310 1.0
C C5 2 0.5000 0.0000 0.3293 1.0
] |
Carbon-24 | C-170384-6522-15 | 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 [C2/m]
_cell_length_a [4.2081]
_cell_length_b [2.4301]
_cell_length_c [8.4834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [85.6222]
_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 0.0671 0.0000 0.1664 1.0
C C1 4 0.0995 0.5000 0.8336 1.0
C C2 4 0.1649 0.0000 0.4997 1.0
] |
Carbon-24 | C-107719-7757-17 | 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 [2.4715]
_cell_length_b [4.7742]
_cell_length_c [6.0926]
_cell_angle_alpha [107.7836]
_cell_angle_beta [98.2550]
_cell_angle_gamma [94.7724]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [67.1247]
_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 0.0661 0.3984 0.2162 1.0
C C1 1 0.0920 0.8579 0.0012 1.0
C C2 1 0.1133 0.0820 0.2442 1.0
C C3 1 0.1732 0.6370 0.4678 1.0
C C4 1 0.2835 0.0925 0.8789 1.0
C C5 1 0.2929 0.4879 0.6631 1.0
C C6 1 0.4986 0.4029 0.0666 1.0
C C7 1 0.5097 0.6560 0.9369 1.0
C C8 1 0.6614 0.0620 0.3777 1.0
C C9 1 0.6945 0.8247 0.4996 1.0
C C10 1 0.7429 0.0703 0.7351 1.0
C C11 1 0.7471 0.3016 0.6154 1.0
] |
Carbon-24 | C-106848-5207-31 | 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 [4.3082]
_cell_length_b [4.3082]
_cell_length_c [2.4723]
_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 [45.8858]
_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 0.1802 0.1802 0.0000 1.0
] |
Carbon-24 | C-157701-8688-13 | 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 [C2/m]
_cell_length_a [4.9842]
_cell_length_b [4.2418]
_cell_length_c [3.6328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [72.5174]
_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 0.1069 0.3197 0.3822 1.0
C C1 4 0.0000 0.1588 0.0000 1.0
] |
Carbon-24 | C-96663-8819-36 | 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 [Immm]
_cell_length_a [2.5222]
_cell_length_b [4.1088]
_cell_length_c [6.8382]
_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 [70.8661]
_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 0.1842 0.1937 1.0
C C1 4 0.0000 0.3350 0.0000 1.0
] |
Carbon-24 | C-170358-474-22 | 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 [2.4520]
_cell_length_b [4.8581]
_cell_length_c [4.9178]
_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 [58.5814]
_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 0.2538 0.0382 1.0
C C1 2 0.0000 0.3286 0.7480 1.0
C C2 2 0.5000 0.2614 0.5760 1.0
C C3 1 0.0000 0.0000 0.2020 1.0
C C4 1 0.0000 0.5000 0.2081 1.0
C C5 1 0.5000 0.0000 0.4052 1.0
C C6 1 0.5000 0.5000 0.3862 1.0
] |
Carbon-24 | C-172919-5077-9 | 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 [4.9783]
_cell_length_b [4.2409]
_cell_length_c [3.6341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [72.4287]
_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 0.1064 0.1801 0.8817 1.0
C C1 4 0.0000 0.3420 0.5000 1.0
] |
Carbon-24 | C-40102-7970-11 | 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 [2.5842]
_cell_length_b [4.6701]
_cell_length_c [5.8933]
_cell_angle_alpha [110.8195]
_cell_angle_beta [96.2541]
_cell_angle_gamma [102.2783]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [63.6175]
_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 0.1057 0.3181 0.0542 1.0
C C1 1 0.1169 0.2800 0.4629 1.0
C C2 1 0.2757 0.6706 0.1574 1.0
C C3 1 0.4042 0.5953 0.5831 1.0
C C4 1 0.4110 0.8092 0.4454 1.0
C C5 1 0.7200 0.7857 0.8170 1.0
C C6 1 0.7914 0.8045 0.0750 1.0
C C7 1 0.9827 0.0842 0.8152 1.0
C C8 1 0.9908 0.1577 0.2100 1.0
C C9 1 0.9966 0.0291 0.5549 1.0
] |
Carbon-24 | C-172963-753-28 | 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 [Cm]
_cell_length_a [9.2497]
_cell_length_b [2.5144]
_cell_length_c [5.8213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [123.0317]
_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 0.0240 0.5000 0.0949 1.0
C C1 2 0.1318 0.0000 0.1962 1.0
C C2 2 0.1429 0.5000 0.5777 1.0
C C3 2 0.1634 0.5000 0.8555 1.0
C C4 2 0.2069 0.0000 0.4912 1.0
C C5 2 0.2297 0.0000 0.0261 1.0
C C6 2 0.3830 0.0000 0.5928 1.0
C C7 2 0.3993 0.0000 0.1820 1.0
C C8 2 0.4635 0.0000 0.4376 1.0
C C9 2 0.4969 0.0000 0.8330 1.0
] |
Carbon-24 | C-141057-8821-1 | 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 [2.4814]
_cell_length_c [4.2176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8319]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9564]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0162 0.5000 0.6826 1.0
C C1 4 0.0599 0.0000 0.1867 1.0
C C2 4 0.2411 0.5000 0.8885 1.0
] |
Carbon-24 | C-170888-2365-47 | 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 [P1]
_cell_length_a [3.2944]
_cell_length_b [4.7736]
_cell_length_c [5.6094]
_cell_angle_alpha [71.0710]
_cell_angle_beta [79.9353]
_cell_angle_gamma [80.3911]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [81.5837]
_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 0.1114 0.4669 0.4691 1.0
C C1 1 0.2188 0.8950 0.6693 1.0
C C2 1 0.3132 0.2105 0.6191 1.0
C C3 1 0.5645 0.1909 0.8016 1.0
C C4 1 0.6129 0.7102 0.7572 1.0
C C5 1 0.6505 0.3933 0.9127 1.0
C C6 1 0.7960 0.8952 0.8690 1.0
C C7 1 0.8422 0.2813 0.1421 1.0
C C8 1 0.8553 0.7875 0.1263 1.0
C C9 1 0.8903 0.9701 0.2627 1.0
C C10 1 0.9482 0.4865 0.2489 1.0
C C11 1 0.9963 0.7695 0.5141 1.0
] |
Carbon-24 | C-176679-1286-10 | 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 [3.6545]
_cell_length_b [8.9114]
_cell_length_c [3.1355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [84.8099]
_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 0.1906 0.1745 0.9985 1.0
C C1 4 0.0000 0.4239 0.0000 1.0
] |
Carbon-24 | C-177273-2684-60 | 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 [2.4713]
_cell_length_b [2.5399]
_cell_length_c [7.7332]
_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 [48.5401]
_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 0.0562 1.0
C C1 2 0.2500 0.5000 0.1736 1.0
C C2 2 0.2500 0.5000 0.5457 1.0
C C3 2 0.2500 0.5000 0.7228 1.0
] |
Carbon-24 | C-126179-5885-46 | C | data_[C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6699]
_cell_length_b [4.2432]
_cell_length_c [4.8878]
_cell_angle_alpha [90.0732]
_cell_angle_beta [94.8687]
_cell_angle_gamma [112.6066]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [69.9646]
_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 0.0029 0.0843 0.8817 1.0
C C1 2 0.0286 0.4247 0.8835 1.0
C C2 2 0.0593 0.1122 0.3786 1.0
C C3 2 0.1187 0.6184 0.6254 1.0
C C4 2 0.4842 0.3554 0.4330 1.0
] |
Carbon-24 | C-90835-6350-4 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0176]
_cell_length_b [2.4849]
_cell_length_c [4.0876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9451]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [90.9194]
_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 0.0560 0.5000 0.6541 1.0
C C1 4 0.0581 0.0000 0.8788 1.0
C C2 4 0.2156 0.0000 0.0590 1.0
C C3 4 0.2302 0.5000 0.5847 1.0
] |
Carbon-24 | C-177280-5724-40 | 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 [3.3602]
_cell_length_b [3.7612]
_cell_length_c [4.5640]
_cell_angle_alpha [92.1694]
_cell_angle_beta [90.4421]
_cell_angle_gamma [92.5272]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [57.5821]
_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 0.0008 0.1833 0.5015 1.0
C C1 2 0.2263 0.3120 0.2672 1.0
C C2 2 0.2281 0.6860 0.2681 1.0
C C3 2 0.3720 0.9992 0.1165 1.0
] |
Carbon-24 | C-152607-7999-37 | 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 [C2/m]
_cell_length_a [6.0301]
_cell_length_b [2.4734]
_cell_length_c [8.6881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8478]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [122.6348]
_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 0.0157 0.5000 0.1853 1.0
C C1 4 0.0502 0.0000 0.5797 1.0
C C2 4 0.1013 0.5000 0.6771 1.0
C C3 4 0.1549 0.0000 0.1858 1.0
C C4 4 0.2266 0.5000 0.9483 1.0
] |
Carbon-24 | C-9592-5537-59 | C | data_[C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7454]
_cell_length_b [2.4594]
_cell_length_c [6.6825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [137.8133]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0059 0.5000 0.5369 1.0
C C1 2 0.0450 0.5000 0.9407 1.0
C C2 2 0.1478 0.0000 0.0122 1.0
C C3 2 0.1674 0.0000 0.2490 1.0
C C4 2 0.1931 0.5000 0.5777 1.0
C C5 2 0.2427 0.5000 0.3686 1.0
C C6 2 0.2733 0.0000 0.7033 1.0
C C7 2 0.2794 0.0000 0.9286 1.0
C C8 2 0.4307 0.5000 0.4090 1.0
C C9 2 0.4352 0.0000 0.0766 1.0
C C10 2 0.4490 0.0000 0.7245 1.0
C C11 2 0.4825 0.5000 0.2135 1.0
] |
Carbon-24 | C-13649-661-10 | C | data_[C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.8812]
_cell_length_b [2.4460]
_cell_length_c [4.1668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [170.0024]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0404 0.0000 0.8928 1.0
C C1 2 0.0522 0.5000 0.7123 1.0
C C2 2 0.0715 0.5000 0.4156 1.0
C C3 2 0.0927 0.0000 0.2504 1.0
C C4 2 0.1887 0.0000 0.3016 1.0
C C5 2 0.2107 0.0000 0.6563 1.0
C C6 2 0.2140 0.5000 0.8148 1.0
C C7 2 0.2238 0.5000 0.1725 1.0
C C8 2 0.3135 0.5000 0.2217 1.0
C C9 2 0.3514 0.0000 0.1836 1.0
C C10 2 0.4246 0.0000 0.0524 1.0
C C11 2 0.4582 0.5000 0.9821 1.0
] |
Carbon-24 | C-106848-5207-16 | 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 [C2/m]
_cell_length_a [4.9638]
_cell_length_b [4.4164]
_cell_length_c [4.3390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [95.1165]
_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 0.0110 0.6764 0.1749 1.0
C C1 8 0.2387 0.1778 0.3419 1.0
] |
Carbon-24 | C-189738-7344-30 | 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 [2.4250]
_cell_length_b [4.2055]
_cell_length_c [2.9949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [29.7119]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0000 0.1665 0.0000 1.0
] |
Carbon-24 | C-176635-5996-13 | 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 [3.4072]
_cell_length_b [3.8874]
_cell_length_c [4.6637]
_cell_angle_alpha [83.3541]
_cell_angle_beta [74.4463]
_cell_angle_gamma [71.1469]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [56.2867]
_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 0.1280 0.9446 0.3522 1.0
C C1 2 0.1398 0.0392 0.8590 1.0
C C2 2 0.2119 0.3642 0.9333 1.0
C C3 2 0.4001 0.2221 0.2099 1.0
C C4 2 0.4460 0.5498 0.3448 1.0
] |
Carbon-24 | C-136247-3248-5 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [3.5166]
_cell_length_b [3.5166]
_cell_length_c [3.5166]
_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 [43.4897]
_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-34649-5321-33 | 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 [3.6258]
_cell_length_b [12.5791]
_cell_length_c [2.4661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [99.7505]
_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 0.1369 0.3021 0.8488 1.0
C C1 4 0.0000 0.0516 0.5000 1.0
C C2 4 0.0000 0.1160 0.0000 1.0
] |
Carbon-24 | C-107774-3668-41 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7005]
_cell_length_b [4.1987]
_cell_length_c [4.2693]
_cell_angle_alpha [60.7575]
_cell_angle_beta [76.3122]
_cell_angle_gamma [68.3784]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [53.6761]
_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 0.0142 0.3943 0.9173 1.0
C C1 2 0.3844 0.5348 0.1638 1.0
C C2 2 0.4304 0.1953 0.8386 1.0
C C3 2 0.4683 0.1658 0.5010 1.0
] |
Carbon-24 | C-170888-2365-9 | 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 [9.0187]
_cell_length_b [2.4846]
_cell_length_c [4.0872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [90.9121]
_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 0.0572 0.0000 0.8782 1.0
C C1 4 0.0586 0.5000 0.6525 1.0
C C2 4 0.2135 0.0000 0.0589 1.0
C C3 4 0.2295 0.5000 0.5853 1.0
] |
Carbon-24 | C-92154-4888-32 | 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 [8.8005]
_cell_length_b [2.4542]
_cell_length_c [4.1388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [88.1032]
_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 0.0118 0.0000 0.6607 1.0
C C1 4 0.0423 0.5000 0.8537 1.0
C C2 4 0.2122 0.5000 0.9761 1.0
] |
Carbon-24 | C-126143-7642-30 | C | data_[C14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.4729]
_cell_length_b [5.2834]
_cell_length_c [6.7050]
_cell_angle_alpha [67.3100]
_cell_angle_beta [87.7519]
_cell_angle_gamma [83.8748]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C14]'
_cell_volume [80.3627]
_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 0.0072 0.4201 0.2197 1.0
C C1 1 0.0657 0.2853 0.7842 1.0
C C2 1 0.1041 0.7133 0.0525 1.0
C C3 1 0.1366 0.8733 0.2096 1.0
C C4 1 0.1450 0.6316 0.6643 1.0
C C5 1 0.2705 0.6468 0.4303 1.0
C C6 1 0.5348 0.0843 0.5352 1.0
C C7 1 0.5364 0.2391 0.2622 1.0
C C8 1 0.5762 0.1418 0.9046 1.0
C C9 1 0.5906 0.0490 0.1490 1.0
C C10 1 0.6050 0.8226 0.9156 1.0
C C11 1 0.6098 0.7804 0.6975 1.0
C C12 1 0.8608 0.4876 0.4152 1.0
C C13 1 0.9981 0.2165 0.5842 1.0
] |
Carbon-24 | C-72726-1363-12 | 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 [6.9473]
_cell_length_b [2.4811]
_cell_length_c [4.2213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [70.0085]
_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 0.5000 0.1825 1.0
C C1 4 0.0606 0.0000 0.6864 1.0
C C2 4 0.2404 0.5000 0.3891 1.0
] |
Carbon-24 | C-157691-3994-44 | 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 [2.4774]
_cell_length_b [2.4774]
_cell_length_c [18.4422]
_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 [98.0257]
_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 0.2355 1.0
C C1 6 0.0000 0.0000 0.3192 1.0
C C2 6 0.0000 0.0000 0.4587 1.0
] |
Carbon-24 | C-92142-9665-21 | 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 [Imma]
_cell_length_a [2.4852]
_cell_length_b [12.7127]
_cell_length_c [3.8592]
_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 [121.9273]
_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 8 0.0000 0.0373 0.8597 1.0
C C1 8 0.0000 0.1617 0.8653 1.0
C C2 4 0.0000 0.2500 0.1349 1.0
] |
Carbon-24 | C-130501-2246-34 | 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 [3.2580]
_cell_length_b [4.4594]
_cell_length_c [4.6487]
_cell_angle_alpha [88.5778]
_cell_angle_beta [88.1760]
_cell_angle_gamma [71.0821]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [63.8514]
_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 0.0170 0.1589 0.0013 1.0
C C1 2 0.1587 0.3527 0.5000 1.0
C C2 2 0.3303 0.1760 0.2331 1.0
C C3 2 0.3468 0.1820 0.7668 1.0
C C4 2 0.4424 0.6677 0.0020 1.0
] |
Carbon-24 | C-137397-5627-41 | 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 [2.4592]
_cell_length_b [6.7443]
_cell_length_c [7.0853]
_cell_angle_alpha [116.0217]
_cell_angle_beta [98.1307]
_cell_angle_gamma [93.9467]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C18]'
_cell_volume [103.4027]
_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 0.1058 0.0969 0.8508 1.0
C C1 1 0.2351 0.5333 0.8703 1.0
C C2 1 0.2378 0.2123 0.0899 1.0
C C3 1 0.2785 0.6184 0.1173 1.0
C C4 1 0.3125 0.4630 0.2187 1.0
C C5 1 0.4646 0.7683 0.8645 1.0
C C6 1 0.4647 0.0455 0.5203 1.0
C C7 1 0.4688 0.2754 0.5188 1.0
C C8 1 0.5926 0.1583 0.7648 1.0
C C9 1 0.6485 0.3943 0.7691 1.0
C C10 1 0.6957 0.9058 0.0918 1.0
C C11 1 0.7675 0.1428 0.1742 1.0
C C12 1 0.8152 0.7700 0.1993 1.0
C C13 1 0.8869 0.5099 0.3690 1.0
C C14 1 0.9133 0.3068 0.4125 1.0
C C15 1 0.9139 0.9000 0.4382 1.0
C C16 1 0.9352 0.7404 0.5325 1.0
C C17 1 0.9832 0.8330 0.7653 1.0
] |
Carbon-24 | C-130505-1819-18 | 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 [R-3m]
_cell_length_a [2.4269]
_cell_length_b [2.4269]
_cell_length_c [8.4384]
_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 [43.0428]
_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 0.1669 1.0
] |
Carbon-24 | C-40106-2927-39 | 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 [2.4503]
_cell_length_b [4.9020]
_cell_length_c [9.7365]
_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 [116.9501]
_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 0.1631 0.6580 1.0
C C1 4 0.0000 0.2377 0.8040 1.0
C C2 4 0.5000 0.2341 0.5722 1.0
C C3 2 0.0000 0.0000 0.3757 1.0
C C4 2 0.0000 0.0000 0.8981 1.0
C C5 2 0.5000 0.0000 0.4700 1.0
C C6 2 0.5000 0.0000 0.9947 1.0
] |
Carbon-24 | C-193952-2283-36 | 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 [3.6043]
_cell_length_b [4.8727]
_cell_length_c [5.3178]
_cell_angle_alpha [85.5747]
_cell_angle_beta [72.1881]
_cell_angle_gamma [76.5679]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C14]'
_cell_volume [86.4829]
_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 0.0251 0.3849 0.0359 1.0
C C1 1 0.1116 0.5605 0.3436 1.0
C C2 1 0.1452 0.3972 0.7452 1.0
C C3 1 0.2230 0.0448 0.4103 1.0
C C4 1 0.2760 0.8785 0.8114 1.0
C C5 1 0.3370 0.2779 0.1989 1.0
C C6 1 0.3893 0.1120 0.6286 1.0
C C7 1 0.3929 0.7292 0.3716 1.0
C C8 1 0.4154 0.6166 0.6542 1.0
C C9 1 0.7682 0.1933 0.1630 1.0
C C10 1 0.7928 0.1721 0.4713 1.0
C C11 1 0.8328 0.6698 0.1762 1.0
C C12 1 0.8381 0.4546 0.5878 1.0
C C13 1 0.9568 0.9144 0.0283 1.0
] |
Carbon-24 | C-193944-7687-5 | 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 [Cmmm]
_cell_length_a [2.4722]
_cell_length_b [5.9709]
_cell_length_c [5.1869]
_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 [76.5658]
_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 0.0000 0.2191 1.0
C C1 4 0.0000 0.1806 0.0000 1.0
C C2 4 0.0000 0.5000 0.3717 1.0
] |
Carbon-24 | C-57131-7379-8 | 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 [16.8063]
_cell_length_b [2.4289]
_cell_length_c [2.6117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [106.5352]
_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 0.0191 0.0000 0.2666 1.0
C C1 4 0.1067 0.0000 0.2968 1.0
C C2 4 0.1471 0.5000 0.3493 1.0
C C3 4 0.2300 0.5000 0.4701 1.0
] |
Carbon-24 | C-170342-4227-24 | 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 [6.3126]
_cell_length_b [2.4657]
_cell_length_c [5.2654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [81.9052]
_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 0.1134 0.0000 0.0367 1.0
C C1 4 0.2032 0.5000 0.1626 1.0
C C2 4 0.2390 0.5000 0.4374 1.0
] |
Carbon-24 | C-189726-6424-36 | C | data_[C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.5162]
_cell_length_b [4.7824]
_cell_length_c [5.0874]
_cell_angle_alpha [91.1562]
_cell_angle_beta [90.4083]
_cell_angle_gamma [101.2734]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [60.0228]
_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 0.2690 0.8723 0.3361 1.0
C C1 1 0.3077 0.1112 0.5407 1.0
C C2 1 0.3340 0.6234 0.4934 1.0
C C3 1 0.3690 0.3671 0.3808 1.0
C C4 1 0.4099 0.3411 0.0832 1.0
C C5 1 0.5561 0.7337 0.7364 1.0
C C6 1 0.5823 0.6369 0.9817 1.0
C C7 1 0.7666 0.8871 0.1640 1.0
C C8 1 0.7737 0.0532 0.7104 1.0
C C9 1 0.8490 0.1642 0.9987 1.0
] |
Carbon-24 | C-41266-1576-46 | 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 [Cmmm]
_cell_length_a [2.4727]
_cell_length_b [5.9695]
_cell_length_c [5.1870]
_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 [76.5639]
_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 0.0000 0.3719 1.0
C C1 4 0.0000 0.3192 0.0000 1.0
C C2 4 0.0000 0.5000 0.2190 1.0
] |
Carbon-24 | C-27857-3804-2 | 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 [3.2712]
_cell_length_b [3.4331]
_cell_length_c [9.4628]
_cell_angle_alpha [87.6074]
_cell_angle_beta [85.5800]
_cell_angle_gamma [79.5370]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C18]'
_cell_volume [104.1491]
_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 0.0231 0.3370 0.2643 1.0
C C1 1 0.0506 0.1386 0.7149 1.0
C C2 1 0.1307 0.1881 0.4108 1.0
C C3 1 0.2022 0.2172 0.9689 1.0
C C4 1 0.2095 0.5461 0.4916 1.0
C C5 1 0.2714 0.5673 0.0303 1.0
C C6 1 0.3366 0.4126 0.6376 1.0
C C7 1 0.4061 0.7688 0.7227 1.0
C C8 1 0.4153 0.4342 0.1791 1.0
C C9 1 0.4886 0.8217 0.4101 1.0
C C10 1 0.5784 0.6559 0.8700 1.0
C C11 1 0.6469 0.0061 0.9316 1.0
C C12 1 0.6574 0.6981 0.2637 1.0
C C13 1 0.6973 0.0493 0.6369 1.0
C C14 1 0.7741 0.0685 0.1870 1.0
C C15 1 0.8429 0.9078 0.4910 1.0
C C16 1 0.8929 0.2877 0.8559 1.0
C C17 1 0.9570 0.9369 0.0455 1.0
] |
Carbon-24 | C-184062-776-18 | 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 [Cm]
_cell_length_a [6.1156]
_cell_length_b [12.0148]
_cell_length_c [2.4533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C28]'
_cell_volume [177.3617]
_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 0.1541 0.3899 0.2254 1.0
C C1 4 0.1772 0.2667 0.1611 1.0
C C2 4 0.2041 0.2101 0.6569 1.0
C C3 4 0.2558 0.4384 0.7814 1.0
C C4 4 0.2793 0.0953 0.6237 1.0
C C5 4 0.4163 0.0645 0.1743 1.0
C C6 2 0.1064 0.0000 0.5094 1.0
C C7 2 0.4695 0.5000 0.9328 1.0
] |
Carbon-24 | C-152560-3717-17 | 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 [4.9805]
_cell_length_b [4.2438]
_cell_length_c [3.6279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [72.4406]
_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 0.1062 0.1805 0.3815 1.0
C C1 4 0.0000 0.3415 0.0000 1.0
] |
Carbon-24 | C-176644-8612-38 | 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 [3.0022]
_cell_length_b [3.6357]
_cell_length_c [4.5616]
_cell_angle_alpha [101.0060]
_cell_angle_beta [103.8298]
_cell_angle_gamma [108.5541]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [43.8632]
_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 0.1519 0.6362 0.6543 1.0
C C1 2 0.1531 0.0182 0.6551 1.0
C C2 2 0.3450 0.4211 0.8450 1.0
] |
Carbon-24 | C-73641-9983-31 | 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 [4.2608]
_cell_length_b [2.5004]
_cell_length_c [4.8390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [48.0232]
_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 0.1685 0.0000 0.8702 1.0
C C1 2 0.2135 0.0000 0.2107 1.0
C C2 2 0.3528 0.5000 0.8441 1.0
C C3 2 0.4183 0.5000 0.3363 1.0
] |
Carbon-24 | C-189736-8326-27 | 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 [C2/m]
_cell_length_a [8.7924]
_cell_length_b [2.4504]
_cell_length_c [3.9231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [84.3382]
_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 0.0342 0.0000 0.8542 1.0
C C1 4 0.0630 0.5000 0.6669 1.0
C C2 4 0.2168 0.5000 0.5333 1.0
] |
Carbon-24 | C-142748-3187-32 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [2.6082]
_cell_length_b [7.6953]
_cell_length_c [2.4718]
_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 '[C8]'
_cell_volume [49.6129]
_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 0.0000 0.3135 0.5000 1.0
C C1 4 0.0000 0.4104 0.0000 1.0
] |
Carbon-24 | C-193936-350-11 | 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 [C2/m]
_cell_length_a [6.9471]
_cell_length_b [2.4814]
_cell_length_c [4.2190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.9776]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0162 0.5000 0.1825 1.0
C C1 4 0.0622 0.0000 0.6867 1.0
C C2 4 0.2392 0.5000 0.3892 1.0
] |
Carbon-24 | C-193940-9208-15 | 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 [P1]
_cell_length_a [3.3138]
_cell_length_b [3.3940]
_cell_length_c [5.3387]
_cell_angle_alpha [98.8278]
_cell_angle_beta [98.3977]
_cell_angle_gamma [92.5781]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [58.5577]
_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 0.0638 0.5236 0.2241 1.0
C C1 1 0.1474 0.0812 0.8048 1.0
C C2 1 0.2694 0.9053 0.3753 1.0
C C3 1 0.3522 0.3130 0.0567 1.0
C C4 1 0.4817 0.9758 0.6503 1.0
C C5 1 0.5625 0.0185 0.2072 1.0
C C6 1 0.6890 0.6470 0.0504 1.0
C C7 1 0.7936 0.7206 0.7880 1.0
C C8 1 0.8403 0.3076 0.6502 1.0
C C9 1 0.9365 0.2182 0.3767 1.0
] |
Carbon-24 | C-96665-6528-46 | 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 [C2/m]
_cell_length_a [4.1943]
_cell_length_b [7.2337]
_cell_length_c [2.6019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [74.2047]
_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 0.1723 0.3306 0.5331 1.0
C C1 4 0.1206 0.0000 0.3354 1.0
] |
Carbon-24 | C-80168-1847-15 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [2.4820]
_cell_length_b [10.2236]
_cell_length_c [3.6662]
_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 '[C16]'
_cell_volume [93.0310]
_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 0.0605 0.6306 1.0
C C1 8 0.0000 0.1728 0.3694 1.0
] |
Carbon-24 | C-96680-6628-15 | 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 [7.1906]
_cell_length_b [2.4640]
_cell_length_c [7.8863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [128.8461]
_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 0.0680 0.5000 0.3630 1.0
C C1 4 0.0888 0.0000 0.4798 1.0
C C2 4 0.1765 0.5000 0.7542 1.0
C C3 4 0.2382 0.5000 0.9549 1.0
C C4 4 0.2434 0.0000 0.6786 1.0
] |
Carbon-24 | C-184072-584-51 | 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 [2.4813]
_cell_length_b [3.8487]
_cell_length_c [3.7364]
_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 [35.6816]
_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 0.2953 0.6184 1.0
C C1 2 0.2500 0.0000 0.8853 1.0
] |
Carbon-24 | C-152587-3980-28 | 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 [3.6416]
_cell_length_b [8.9154]
_cell_length_c [2.6647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [85.7813]
_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 0.1917 0.3265 0.9987 1.0
C C1 4 0.0000 0.0772 0.0000 1.0
] |
Carbon-24 | C-170364-9439-1 | 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 [2.4721]
_cell_length_b [5.9692]
_cell_length_c [5.1859]
_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 [76.5263]
_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 0.0000 0.2191 1.0
C C1 4 0.0000 0.1811 0.0000 1.0
C C2 4 0.0000 0.5000 0.3718 1.0
] |
Carbon-24 | C-72703-290-38 | 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 [2.8797]
_cell_length_b [3.6373]
_cell_length_c [4.8160]
_cell_angle_alpha [67.7961]
_cell_angle_beta [79.1960]
_cell_angle_gamma [70.0500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [43.8016]
_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 0.4971 0.4833 0.6542 1.0
C C1 2 0.4987 0.1372 0.3461 1.0
C C2 2 0.5000 0.0776 0.8455 1.0
] |
Carbon-24 | C-106893-7976-17 | C | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [2.4263]
_cell_length_b [4.2063]
_cell_length_c [2.9679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [29.6399]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0000 0.1666 0.5000 1.0
] |
Carbon-24 | C-13685-851-1 | 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 [8.5124]
_cell_length_b [2.4571]
_cell_length_c [6.9096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [129.5244]
_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 0.0892 0.0000 0.6029 1.0
C C1 4 0.1138 0.5000 0.7300 1.0
C C2 4 0.2185 0.5000 0.9429 1.0
C C3 4 0.2218 0.0000 0.5209 1.0
] |
Carbon-24 | C-9614-2905-39 | 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 [2.5115]
_cell_length_b [4.7708]
_cell_length_c [8.4364]
_cell_angle_alpha [99.9000]
_cell_angle_beta [91.3607]
_cell_angle_gamma [102.3747]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [97.0729]
_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 0.0078 0.4634 0.0987 1.0
C C1 1 0.0161 0.0097 0.9477 1.0
C C2 1 0.0194 0.8976 0.5850 1.0
C C3 1 0.0353 0.4946 0.9422 1.0
C C4 1 0.0491 0.1561 0.1229 1.0
C C5 1 0.0584 0.2199 0.8493 1.0
C C6 1 0.1477 0.1874 0.6868 1.0
C C7 1 0.3155 0.4807 0.4550 1.0
C C8 1 0.3163 0.4641 0.6298 1.0
C C9 1 0.4786 0.8216 0.4800 1.0
C C10 1 0.4850 0.8379 0.2999 1.0
C C11 1 0.5726 0.1201 0.2298 1.0
C C12 1 0.7684 0.4057 0.3553 1.0
C C13 1 0.9118 0.6518 0.6902 1.0
C C14 1 0.9148 0.6478 0.2487 1.0
C C15 1 0.9799 0.7267 0.8690 1.0
] |
Carbon-24 | C-145350-4405-17 | 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 [Cmcm]
_cell_length_a [5.9394]
_cell_length_b [5.9950]
_cell_length_c [2.4258]
_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 [86.3751]
_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 0.2036 0.2817 0.7500 1.0
C C1 4 0.0000 0.4254 0.7500 1.0
] |
Carbon-24 | C-170910-1502-65 | 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 [Imma]
_cell_length_a [2.4810]
_cell_length_b [10.2139]
_cell_length_c [3.6702]
_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 '[C16]'
_cell_volume [93.0067]
_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 0.0609 0.8697 1.0
C C1 8 0.0000 0.1731 0.1305 1.0
] |
Carbon-24 | C-106833-6336-49 | 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 [4.2026]
_cell_length_b [2.4321]
_cell_length_c [5.6916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [56.9709]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0507 0.0000 0.2458 1.0
C C1 4 0.1039 0.5000 0.7527 1.0
] |
Carbon-24 | C-96672-9795-46 | 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 [4.1997]
_cell_length_b [2.4290]
_cell_length_c [3.2151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [28.0276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1661 0.5000 0.4984 1.0
] |
Carbon-24 | C-142787-7243-45 | 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 [2.5229]
_cell_length_b [4.3069]
_cell_length_c [4.4538]
_cell_angle_alpha [103.1062]
_cell_angle_beta [97.5346]
_cell_angle_gamma [94.6224]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [46.4207]
_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 0.0640 0.3596 0.0762 1.0
C C1 2 0.2364 0.5386 0.4164 1.0
C C2 2 0.4266 0.8717 0.3854 1.0
C C3 2 0.4747 0.8407 0.0442 1.0
] |
Carbon-24 | C-176663-4376-39 | 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 [8.8511]
_cell_length_b [2.4543]
_cell_length_c [5.3597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [115.8280]
_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 0.1284 0.5000 0.2352 1.0
C C1 2 0.1404 0.0000 0.6556 1.0
C C2 2 0.1861 0.5000 0.5053 1.0
C C3 2 0.2415 0.5000 0.0587 1.0
C C4 2 0.2509 0.0000 0.8931 1.0
C C5 2 0.3558 0.5000 0.4870 1.0
C C6 2 0.3895 0.5000 0.2274 1.0
C C7 2 0.4263 0.0000 0.8601 1.0
C C8 2 0.4689 0.5000 0.7137 1.0
C C9 2 0.4720 0.0000 0.1419 1.0
] |
Carbon-24 | C-106877-349-46 | 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 [11.7715]
_cell_length_b [2.4392]
_cell_length_c [6.2454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [157.0835]
_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 0.0085 0.0000 0.8982 1.0
C C1 4 0.0301 0.5000 0.8156 1.0
C C2 4 0.0644 0.5000 0.6192 1.0
C C3 4 0.1504 0.0000 0.6611 1.0
C C4 4 0.2300 0.0000 0.5262 1.0
C C5 4 0.2387 0.0000 0.9385 1.0
] |
Carbon-24 | C-193913-8104-43 | 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 [6.7388]
_cell_length_c [8.3425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [140.0006]
_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 0.1854 0.0940 1.0
C C1 8 0.0000 0.0000 0.1970 1.0
] |
Carbon-24 | C-136258-6886-20 | 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 [P2/m]
_cell_length_a [4.6735]
_cell_length_b [2.5094]
_cell_length_c [4.9778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [58.0239]
_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 0.0727 0.5000 0.3896 1.0
C C1 2 0.0956 0.5000 0.8853 1.0
C C2 2 0.2767 0.0000 0.9273 1.0
C C3 2 0.3952 0.5000 0.3709 1.0
C C4 2 0.4481 0.0000 0.2090 1.0
] |
Carbon-24 | C-157693-2980-15 | 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 [Pm]
_cell_length_a [4.5387]
_cell_length_b [2.4420]
_cell_length_c [5.4161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [58.4657]
_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 0.1937 0.0000 0.5642 1.0
C C1 1 0.2271 0.5000 0.9959 1.0
C C2 1 0.2987 0.5000 0.7358 1.0
C C3 1 0.3952 0.0000 0.1310 1.0
C C4 1 0.3987 0.0000 0.3987 1.0
C C5 1 0.6552 0.5000 0.7491 1.0
C C6 1 0.6795 0.0000 0.5842 1.0
C C7 1 0.7686 0.0000 0.1468 1.0
C C8 1 0.8630 0.5000 0.0107 1.0
C C9 1 0.8901 0.0000 0.4267 1.0
] |
Carbon-24 | C-9622-7780-8 | C | data_[C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3488]
_cell_length_b [2.4364]
_cell_length_c [8.0234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [174.8453]
_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 0.0002 0.5000 0.1050 1.0
C C1 4 0.0518 0.0000 0.2138 1.0
C C2 4 0.2672 0.5000 0.0491 1.0
C C3 4 0.2722 0.0000 0.9657 1.0
C C4 4 0.3254 0.5000 0.2628 1.0
C C5 4 0.3421 0.5000 0.7642 1.0
] |
Carbon-24 | C-141061-9666-15 | 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 [P-1]
_cell_length_a [2.9088]
_cell_length_b [3.6382]
_cell_length_c [4.8179]
_cell_angle_alpha [67.8019]
_cell_angle_beta [76.5059]
_cell_angle_gamma [69.5362]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [43.9269]
_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 0.4957 0.9836 0.1546 1.0
C C1 2 0.4999 0.6368 0.8461 1.0
C C2 2 0.5000 0.4220 0.6547 1.0
] |
Carbon-24 | C-152601-7805-26 | 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 [Cm]
_cell_length_a [4.2080]
_cell_length_b [2.4290]
_cell_length_c [8.4959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [85.5155]
_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 0.1340 0.0000 0.9130 1.0
C C1 2 0.2142 0.5000 0.5832 1.0
C C2 2 0.2658 0.0000 0.2416 1.0
C C3 2 0.3809 0.0000 0.5834 1.0
C C4 2 0.4326 0.5000 0.2418 1.0
C C5 2 0.4671 0.0000 0.9123 1.0
] |
Carbon-24 | C-80157-890-25 | 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 [3.3752]
_cell_length_b [4.1898]
_cell_length_c [4.6632]
_cell_angle_alpha [65.1943]
_cell_angle_beta [78.8196]
_cell_angle_gamma [75.6213]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [57.6827]
_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 0.0657 0.9329 0.8844 1.0
C C1 2 0.0953 0.9071 0.4066 1.0
C C2 2 0.3781 0.6204 0.8786 1.0
C C3 2 0.3842 0.6173 0.5673 1.0
] |
Carbon-24 | C-113064-8679-51 | 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 [4.2027]
_cell_length_b [2.4318]
_cell_length_c [5.6572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [57.7238]
_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 0.0388 0.5000 0.2495 1.0
C C1 4 0.1309 0.0000 0.7503 1.0
] |
Carbon-24 | C-142803-3273-22 | 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 [P1]
_cell_length_a [2.4743]
_cell_length_b [4.8711]
_cell_length_c [5.7670]
_cell_angle_alpha [94.7310]
_cell_angle_beta [96.9316]
_cell_angle_gamma [94.2217]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [68.5173]
_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 0.1933 0.5650 0.2934 1.0
C C1 1 0.1958 0.7730 0.5177 1.0
C C2 1 0.1994 0.3081 0.4152 1.0
C C3 1 0.2555 0.6338 0.7601 1.0
C C4 1 0.2839 0.3294 0.6787 1.0
C C5 1 0.5130 0.1620 0.0854 1.0
C C6 1 0.6442 0.1486 0.3398 1.0
C C7 1 0.6726 0.5370 0.1328 1.0
C C8 1 0.7077 0.9429 0.5163 1.0
C C9 1 0.7878 0.7135 0.9132 1.0
C C10 1 0.7988 0.1600 0.7266 1.0
C C11 1 0.9249 0.0438 0.9600 1.0
] |
Carbon-24 | C-134183-9440-50 | 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 [2.4944]
_cell_length_b [6.3723]
_cell_length_c [6.3500]
_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 [100.9317]
_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 0.1099 0.5276 1.0
C C1 8 0.0000 0.3034 0.1330 1.0
] |
Carbon-24 | C-193918-9298-26 | 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 [P-1]
_cell_length_a [4.6888]
_cell_length_b [4.7082]
_cell_length_c [4.9264]
_cell_angle_alpha [62.1444]
_cell_angle_beta [71.4781]
_cell_angle_gamma [77.3711]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C14]'
_cell_volume [90.8520]
_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 2 0.0722 0.1429 0.9150 1.0
C C1 2 0.1130 0.3477 0.5535 1.0
C C2 2 0.1301 0.0987 0.4223 1.0
C C3 2 0.2074 0.2458 0.0689 1.0
C C4 2 0.4118 0.9131 0.4946 1.0
C C5 2 0.4405 0.4458 0.9189 1.0
C C6 2 0.4525 0.4164 0.4296 1.0
] |
Carbon-24 | C-134208-315-61 | 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 [11.6912]
_cell_length_b [2.4830]
_cell_length_c [5.4509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [143.7078]
_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 0.0094 0.5000 0.1481 1.0
C C1 4 0.0873 0.0000 0.2647 1.0
C C2 4 0.1328 0.5000 0.9246 1.0
C C3 4 0.1538 0.0000 0.5558 1.0
C C4 4 0.1738 0.0000 0.1015 1.0
C C5 4 0.1854 0.5000 0.7136 1.0
] |
Carbon-24 | C-193944-7687-35 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3185]
_cell_length_b [2.4629]
_cell_length_c [5.2972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [82.2097]
_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 0.1134 0.5000 0.0353 1.0
C C1 4 0.2082 0.0000 0.1613 1.0
C C2 4 0.2433 0.0000 0.4368 1.0
] |
Carbon-24 | C-142751-9264-15 | 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 [P1]
_cell_length_a [2.5116]
_cell_length_b [4.7419]
_cell_length_c [6.0084]
_cell_angle_alpha [94.1977]
_cell_angle_beta [96.6199]
_cell_angle_gamma [102.5676]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [69.0189]
_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 0.0369 0.3182 0.1391 1.0
C C1 1 0.0870 0.2845 0.3873 1.0
C C2 1 0.1993 0.6708 0.1755 1.0
C C3 1 0.2290 0.8513 0.9742 1.0
C C4 1 0.4510 0.1907 0.0220 1.0
C C5 1 0.5517 0.2597 0.7926 1.0
C C6 1 0.5533 0.9989 0.6449 1.0
C C7 1 0.6344 0.5075 0.7070 1.0
C C8 1 0.6424 0.7886 0.8221 1.0
C C9 1 0.6747 0.4622 0.4641 1.0
C C10 1 0.7683 0.7220 0.3241 1.0
C C11 1 0.9847 0.9942 0.4883 1.0
] |
Carbon-24 | C-193948-359-27 | 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 [3.4324]
_cell_length_b [4.7023]
_cell_length_c [6.0797]
_cell_angle_alpha [70.5593]
_cell_angle_beta [88.9445]
_cell_angle_gamma [69.5500]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C14]'
_cell_volume [86.1682]
_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 0.0404 0.2334 0.4490 1.0
C C1 1 0.0642 0.6739 0.6504 1.0
C C2 1 0.0860 0.9735 0.6769 1.0
C C3 1 0.2826 0.6367 0.2654 1.0
C C4 1 0.2915 0.3078 0.2814 1.0
C C5 1 0.3101 0.9297 0.0765 1.0
C C6 1 0.4796 0.8761 0.8540 1.0
C C7 1 0.5125 0.4651 0.6693 1.0
C C8 1 0.5915 0.0694 0.1937 1.0
C C9 1 0.6736 0.5240 0.4370 1.0
C C10 1 0.7109 0.1058 0.7943 1.0
C C11 1 0.7651 0.5492 0.8265 1.0
C C12 1 0.8655 0.1732 0.9995 1.0
C C13 1 0.8879 0.7580 0.3880 1.0
] |
Carbon-24 | C-28238-1215-25 | 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 [4.2673]
_cell_length_b [2.4827]
_cell_length_c [5.5640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [C]
_chemical_formula_sum '[C10]'
_cell_volume [56.9271]
_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 0.1083 0.7500 0.0035 1.0
C C1 2 0.1586 0.7500 0.7442 1.0
C C2 2 0.2093 0.2500 0.3805 1.0
C C3 2 0.3050 0.2500 0.6634 1.0
C C4 2 0.3291 0.7500 0.2696 1.0
] |
Carbon-24 | C-13677-4233-52 | 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 [9.0260]
_cell_length_b [2.4852]
_cell_length_c [4.0854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [90.9777]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0564 0.5000 0.8792 1.0
C C1 4 0.0574 0.0000 0.6532 1.0
C C2 4 0.2132 0.5000 0.0598 1.0
C C3 4 0.2277 0.0000 0.5847 1.0
] |
Carbon-24 | C-126169-9026-34 | 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 [Cm]
_cell_length_a [11.4736]
_cell_length_b [2.4786]
_cell_length_c [7.6122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C28]'
_cell_volume [173.7534]
_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 2 0.0125 0.0000 0.4040 1.0
C C1 2 0.0289 0.5000 0.9799 1.0
C C2 2 0.0569 0.5000 0.7126 1.0
C C3 2 0.0757 0.5000 0.5338 1.0
C C4 2 0.1213 0.0000 0.0329 1.0
C C5 2 0.1390 0.0000 0.8432 1.0
C C6 2 0.2441 0.5000 0.6992 1.0
C C7 2 0.2703 0.0000 0.8370 1.0
C C8 2 0.2737 0.0000 0.2343 1.0
C C9 2 0.3419 0.5000 0.6363 1.0
C C10 2 0.3491 0.5000 0.2680 1.0
C C11 2 0.4259 0.0000 0.7058 1.0
C C12 2 0.4268 0.0000 0.0488 1.0
C C13 2 0.4443 0.5000 0.1696 1.0
] |
Carbon-24 | C-106837-6296-53 | 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 [7.2330]
_cell_length_b [2.4844]
_cell_length_c [5.2224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [92.6044]
_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 0.0264 0.5000 0.1433 1.0
C C1 4 0.1008 0.0000 0.5289 1.0
C C2 4 0.1380 0.0000 0.2493 1.0
C C3 4 0.1480 0.5000 0.6941 1.0
] |
Carbon-24 | C-142775-4731-31 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8978]
_cell_length_b [2.4566]
_cell_length_c [6.3755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [103.9400]
_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 0.0009 0.0000 0.6249 1.0
C C1 4 0.1231 0.5000 0.7116 1.0
C C2 4 0.2220 0.5000 0.9478 1.0
C C3 4 0.2229 0.0000 0.4273 1.0
] |
Carbon-24 | C-145397-8330-33 | 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 [6.2803]
_cell_length_b [2.4479]
_cell_length_c [7.6283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [113.4987]
_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 0.0498 0.5000 0.5955 1.0
C C1 4 0.0939 0.0000 0.6873 1.0
C C2 4 0.1040 0.5000 0.9755 1.0
C C3 4 0.1606 0.0000 0.8841 1.0
] |
Carbon-24 | C-90813-2847-52 | 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 [3.7017]
_cell_length_b [4.2041]
_cell_length_c [4.2692]
_cell_angle_alpha [60.7309]
_cell_angle_beta [76.2663]
_cell_angle_gamma [68.3860]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [53.7463]
_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 0.0148 0.3940 0.4176 1.0
C C1 2 0.3846 0.5341 0.6637 1.0
C C2 2 0.4295 0.1950 0.3389 1.0
C C3 2 0.4712 0.1658 0.0005 1.0
] |
Carbon-24 | C-134166-3936-11 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9045]
_cell_length_b [2.4570]
_cell_length_c [6.5015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [104.8158]
_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 0.0056 0.5000 0.6222 1.0
C C1 4 0.1308 0.0000 0.7098 1.0
C C2 4 0.2198 0.5000 0.4268 1.0
C C3 4 0.2281 0.0000 0.9468 1.0
] |
Carbon-24 | C-47620-4862-38 | 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 [2.4642]
_cell_length_b [4.0616]
_cell_length_c [6.9085]
_cell_angle_alpha [100.3829]
_cell_angle_beta [99.9905]
_cell_angle_gamma [91.8483]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [66.8374]
_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 0.0433 0.7791 0.0195 1.0
C C1 1 0.1265 0.8268 0.5479 1.0
C C2 1 0.1542 0.6852 0.3327 1.0
C C3 1 0.1655 0.9758 0.2330 1.0
C C4 1 0.4764 0.2305 0.8611 1.0
C C5 1 0.5321 0.3582 0.6527 1.0
C C6 1 0.5324 0.5498 0.0225 1.0
C C7 1 0.6245 0.4992 0.2473 1.0
C C8 1 0.6803 0.7405 0.6583 1.0
C C9 1 0.7174 0.1714 0.3048 1.0
C C10 1 0.9371 0.9958 0.8608 1.0
C C11 1 0.9679 0.1986 0.5394 1.0
] |
Carbon-24 | C-9624-7158-41 | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [2.4657]
_cell_length_b [10.9137]
_cell_length_c [3.3646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [88.8642]
_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 0.2128 0.1193 0.3657 1.0
C C1 4 0.0000 0.2093 0.0000 1.0
C C2 4 0.2407 0.5000 0.8639 1.0
] |
Carbon-24 | C-106083-2333-69 | 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 [14.8428]
_cell_length_b [2.4470]
_cell_length_c [9.1007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C48]'
_cell_volume [321.4495]
_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 0.0182 0.5000 0.1140 1.0
C C1 2 0.0244 0.5000 0.2836 1.0
C C2 2 0.0393 0.0000 0.0314 1.0
C C3 2 0.0693 0.0000 0.3627 1.0
C C4 2 0.0864 0.0000 0.5332 1.0
C C5 2 0.1033 0.5000 0.6103 1.0
C C6 2 0.1410 0.0000 0.0145 1.0
C C7 2 0.1600 0.0000 0.3091 1.0
C C8 2 0.1668 0.5000 0.7648 1.0
C C9 2 0.1724 0.0000 0.8641 1.0
C C10 2 0.1868 0.5000 0.2553 1.0
C C11 2 0.1930 0.5000 0.0937 1.0
C C12 2 0.2713 0.5000 0.7321 1.0
C C13 2 0.2766 0.0000 0.9493 1.0
C C14 2 0.2873 0.5000 0.0465 1.0
C C15 2 0.2941 0.5000 0.5856 1.0
C C16 2 0.3144 0.0000 0.5266 1.0
C C17 2 0.3156 0.0000 0.8132 1.0
C C18 2 0.3502 0.0000 0.3968 1.0
C C19 2 0.3541 0.5000 0.3252 1.0
C C20 2 0.3763 0.5000 0.1747 1.0
C C21 2 0.4178 0.0000 0.8500 1.0
C C22 2 0.4331 0.0000 0.1743 1.0
C C23 2 0.4620 0.5000 0.8904 1.0
] |
Carbon-24 | C-13669-3058-8 | 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 [3.2363]
_cell_length_b [4.3429]
_cell_length_c [4.5485]
_cell_angle_alpha [80.7283]
_cell_angle_beta [71.5097]
_cell_angle_gamma [74.4554]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [58.2063]
_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 0.0009 0.8795 0.1210 1.0
C C1 2 0.1864 0.4062 0.4063 1.0
C C2 2 0.3150 0.1148 0.5667 1.0
C C3 2 0.3168 0.5675 0.1162 1.0
] |
Carbon-24 | C-13659-6798-35 | 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 [Cm]
_cell_length_a [15.5148]
_cell_length_b [2.4535]
_cell_length_c [5.0348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [182.0948]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0118 0.5000 0.8388 1.0
C C1 2 0.0393 0.0000 0.7462 1.0
C C2 2 0.0864 0.0000 0.5557 1.0
C C3 2 0.1121 0.5000 0.4585 1.0
C C4 2 0.1679 0.5000 0.2967 1.0
C C5 2 0.2177 0.0000 0.2900 1.0
C C6 2 0.2890 0.0000 0.1507 1.0
C C7 2 0.2947 0.0000 0.5699 1.0
C C8 2 0.3254 0.5000 0.1035 1.0
C C9 2 0.3257 0.5000 0.6887 1.0
C C10 2 0.3992 0.5000 0.9750 1.0
C C11 2 0.4504 0.0000 0.9815 1.0
] |
Carbon-24 | C-47620-4862-11 | 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 [14.0316]
_cell_length_b [2.4873]
_cell_length_c [3.8776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C24]'
_cell_volume [134.9982]
_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 0.0437 0.0000 0.1391 1.0
C C1 4 0.0444 0.5000 0.3819 1.0
C C2 4 0.1258 0.0000 0.9020 1.0
C C3 4 0.1278 0.5000 0.6632 1.0
C C4 4 0.2268 0.0000 0.0639 1.0
C C5 4 0.2351 0.5000 0.5827 1.0
] |
Carbon-24 | C-40116-9251-38 | 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 [4.9830]
_cell_length_b [4.2630]
_cell_length_c [5.5730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2415]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C]
_chemical_formula_sum '[C20]'
_cell_volume [118.3830]
_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 0.0124 0.1806 0.7663 1.0
C C1 8 0.2412 0.3184 0.6235 1.0
C C2 4 0.0000 0.3426 0.0000 1.0
] |
Carbon-24 | C-72703-290-31 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7219]
_cell_length_b [7.6369]
_cell_length_c [2.4750]
_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 [70.3473]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.2043 0.1942 0.2500 1.0
C C1 4 0.0000 0.4447 0.7500 1.0
] |
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