material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| cif.conv
stringlengths 743
4.03k
| atomic_numbers
sequencelengths 6
24
| natoms
int64 6
24
| positions
sequencelengths 6
24
| cell
sequencelengths 3
3
| pbc
sequencelengths 3
3
|
|---|---|---|---|---|---|---|---|---|---|---|
C-102899-3014-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35419000
_cell_length_b 3.35040000
_cell_length_c 7.08565000
_cell_angle_alpha 97.64376000
_cell_angle_beta 68.58592000
_cell_angle_gamma 90.61578000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 73.41022280
_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 0.24313194 0.69970880 0.51219935 1
C C1 1 0.90050846 0.01838772 0.50094780 1
C C2 1 0.43471825 0.35416219 0.17547369 1
C C3 1 0.60787532 -0.06995204 0.38697049 1
C C4 1 0.57808560 0.11239073 0.72643902 1
C C5 1 0.76353099 0.70040021 0.17032792 1
C C6 1 0.22621727 0.79260898 0.73038372 1
C C7 1 0.76342480 0.86591020 0.83981394 1
C C8 1 0.44203775 0.52577799 0.82769728 1
C C9 1 0.27369204 0.28725611 0.40141187 1
C C10 1 0.56199616 0.94622389 1.06338021 1
C C11 1 0.22503681 0.61285800 0.07043161 1
| -154.126964 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35040000
_cell_length_b 3.35419000
_cell_length_c 6.64096215
_cell_angle_alpha 96.63375553
_cell_angle_beta 97.84490468
_cell_angle_gamma 90.61578000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 73.41022280
_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 0.30029120 0.24466871 0.48780065 1.0
C C1 1 0.98161228 0.59854374 0.49905220 1.0
C C2 1 0.64583781 0.38980806 0.82452631 1.0
C C3 1 0.06995204 0.00515419 0.61302951 1.0
C C4 1 0.88760927 0.69547538 0.27356098 1.0
C C5 1 0.29959979 0.06614109 0.82967208 1.0
C C6 1 0.20739102 0.04339901 0.26961628 1.0
C C7 1 0.13408980 0.39676126 0.16018606 1.0
C C8 1 0.47422201 0.73026497 0.17230272 1.0
C C9 1 0.71274389 0.32489609 0.59858813 1.0
C C10 1 0.05377611 0.37462363 0.93661979 1.0
C C11 1 0.38714200 0.70453158 0.92956839 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.24313194,
0.6997088,
0.51219935
],
[
0.90050846,
0.01838772,
0.5009478
],
[
0.43471825,
0.35416219,
0.17547369
],
[
0.60787532,
0.93004796,
0.38697049
],
[
0.5780856,
0.11239073,
0.72643902
],
[
0.76353099,
0.70040021,
0.17032792
],
[
0.22621727,
0.79260898,
0.73038372
],
[
0.7634248,
0.8659102,
0.83981394
],
[
0.44203775,
0.52577799,
0.82769728
],
[
0.27369204,
0.28725611,
0.40141187
],
[
0.56199616,
0.94622389,
0.06338021000000005
],
[
0.22503681,
0.612858,
0.07043161
]
] | [
[
3.122637256982325,
0,
1.2246334624718949
],
[
0.13609651449520754,
3.3178390072918025,
-0.4456480903529204
],
[
0,
0,
7.08565
]
] | [
true,
true,
true
] |
C-170335-8559-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48800000
_cell_length_b 4.30413000
_cell_length_c 5.56156000
_cell_angle_alpha 75.03887000
_cell_angle_beta 77.06834000
_cell_angle_gamma 73.22117000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 54.36643022
_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 0.46619285 0.28722692 -0.01336842 1
C C1 1 0.46523083 0.53719832 0.73670294 1
C C2 1 0.66678420 -0.06299021 -0.06228202 1
C C3 1 0.26755644 0.88697876 0.78765782 1
C C4 1 0.66557798 0.68701440 0.18752668 1
C C5 1 0.86701722 0.33742778 0.13645040 1
C C6 1 0.06482395 0.73708971 0.33751460 1
C C7 1 0.86757440 0.08724839 0.38708550 1
C C8 1 0.26790935 0.13732227 0.53701603 1
C C9 1 0.06475829 0.48720487 0.58681556 1
| -154.548781 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51674102
_cell_length_b 3.51674102
_cell_length_c 3.51674102
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.49317998
_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 1 0.25000000 0.75000000 0.25000000 1.0
C C1 1 0.00000000 0.50000000 0.00000000 1.0
C C2 1 0.25000000 0.25000000 0.75000000 1.0
C C3 1 0.00000000 0.00000000 0.50000000 1.0
C C4 1 0.75000000 0.75000000 0.75000000 1.0
C C5 1 0.50000000 0.50000000 0.50000000 1.0
C C6 1 0.75000000 0.25000000 0.25000000 1.0
C C7 1 0.50000000 0.00000000 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.46619285,
0.28722692,
0.98663158
],
[
0.46523083,
0.53719832,
0.73670294
],
[
0.6667842,
0.93700979,
0.93771798
],
[
0.26755644,
0.88697876,
0.78765782
],
[
0.66557798,
0.6870144,
0.18752668
],
[
0.86701722,
0.33742778,
0.1364504
],
[
0.06482395,
0.73708971,
0.3375146
],
[
0.8675744,
0.08724839,
0.3870855
],
[
0.26790935,
0.13732227,
0.53701603
],
[
0.06475829,
0.48720487,
0.58681556
]
] | [
[
2.4248985572681816,
0,
0.5567863027757519
],
[
1.0197026037384624,
4.031258200717758,
1.1111700931787298
],
[
0,
0,
5.56156
]
] | [
true,
true,
true
] |
C-73655-1582-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43907000
_cell_length_b 4.23987000
_cell_length_c 3.46933000
_cell_angle_alpha 89.97808000
_cell_angle_beta 88.63461000
_cell_angle_gamma 89.86705000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.57252608
_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 1 0.87654654 0.52230707 0.71954491 1
C C1 1 1.02933384 1.02481707 0.40595614 1
C C2 1 -0.03439695 -0.14349258 0.78563572 1
C C3 1 0.30677374 0.85648012 0.12855820 1
C C4 1 0.62369572 0.35889379 -0.02655863 1
C C5 1 0.36970125 0.52169132 0.21226763 1
C C6 1 0.11712942 0.35944158 0.46772146 1
C C7 1 0.68796933 1.02468393 0.06264087 1
| -154.091086 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82647382
_cell_length_b 4.94287939
_cell_length_c 4.23987000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.07897616
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 101.14911720
_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 0.12642541 0.24671685 0.91829336 1.0
C C1 1 0.85961345 0.82711759 0.41578336 1.0
C C2 1 0.14038655 0.17288241 0.58421664 1.0
C C3 1 0.14038655 0.82711759 0.58421664 1.0
C C4 1 0.87357459 0.24671685 0.08170664 1.0
C C5 1 0.12642541 0.75328315 0.91829336 1.0
C C6 1 0.87357459 0.75328315 0.08170664 1.0
C C7 1 0.35961345 0.67288241 0.41578336 1.0
C C8 1 0.62642541 0.74671685 0.91829336 1.0
C C9 1 0.35961345 0.32711759 0.41578336 1.0
C C10 1 0.64038655 0.67288241 0.58421664 1.0
C C11 1 0.64038655 0.32711759 0.58421664 1.0
C C12 1 0.37357459 0.74671685 0.08170664 1.0
C C13 1 0.62642541 0.25328315 0.91829336 1.0
C C14 1 0.37357459 0.25328315 0.08170664 1.0
C C15 1 0.85961345 0.17288241 0.41578336 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.87654654,
0.52230707,
0.71954491
],
[
0.029333840000000055,
0.024817070000000108,
0.40595614
],
[
0.96560305,
0.85650742,
0.78563572
],
[
0.30677374,
0.85648012,
0.1285582
],
[
0.62369572,
0.35889379,
0.97344137
],
[
0.36970125,
0.52169132,
0.21226763
],
[
0.11712942,
0.35944158,
0.46772146
],
[
0.68796933,
0.02468392999999991,
0.06264087
]
] | [
[
3.4380935306006766,
0,
0.08194717653326077
],
[
0.009802382128539016,
4.239858358375095,
0.0016220731949660944
],
[
0,
0,
3.46933
]
] | [
true,
true,
true
] |
C-184035-5891-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92853000
_cell_length_b 4.89066000
_cell_length_c 4.74620000
_cell_angle_alpha 101.65943000
_cell_angle_beta 88.60808000
_cell_angle_gamma 93.73146000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 89.11253419
_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 0.45160455 0.31992290 0.64745158 1
C C1 1 0.09445858 0.21591127 0.66661679 1
C C2 1 0.58572697 0.04904918 0.43536892 1
C C3 1 0.13932279 0.19624753 0.16019657 1
C C4 1 0.17368130 0.69701725 0.10437469 1
C C5 1 -0.10171698 0.17311495 0.92251598 1
C C6 1 0.94211785 0.15415771 0.41573049 1
C C7 1 0.47582287 0.55217085 0.48220442 1
C C8 1 0.68195826 0.90391242 0.90201647 1
C C9 1 0.38938618 0.96251613 0.14361861 1
C C10 1 0.64845204 0.40628122 0.93912461 1
C C11 1 0.35791756 0.46486944 0.18080039 1
C C12 1 0.86676106 0.67158207 0.97830283 1
C C13 1 0.56606607 0.81682880 0.60032054 1
| -154.17485 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92853000
_cell_length_b 4.74620000
_cell_length_c 4.89066000
_cell_angle_alpha 78.34057000
_cell_angle_beta 86.26854000
_cell_angle_gamma 88.60808000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 89.11253419
_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 0.43293879 0.60604133 0.36456314 1.0
C C1 1 0.07579282 0.62525642 0.46857477 1.0
C C2 1 0.56706121 0.39395867 0.63543686 1.0
C C3 1 0.12065703 0.11878632 0.48823851 1.0
C C4 1 0.15501554 0.06296444 0.98746879 1.0
C C5 1 0.87934297 0.88121368 0.51176149 1.0
C C6 1 0.92420718 0.37474358 0.53142523 1.0
C C7 1 0.45715711 0.44079417 0.13231519 1.0
C C8 1 0.66329250 0.86060622 0.78057362 1.0
C C9 1 0.37072042 0.10220836 0.72196991 1.0
C C10 1 0.62927958 0.89779164 0.27803009 1.0
C C11 1 0.33670750 0.13939378 0.21942638 1.0
C C12 1 0.84498446 0.93703556 0.01253121 1.0
C C13 1 0.54284289 0.55920583 0.86768481 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.45160455,
0.3199229,
0.64745158
],
[
0.09445858,
0.21591127,
0.6666666666666666
],
[
0.58572697,
0.04904918,
0.43536892
],
[
0.13932279,
0.19624753,
0.16019657
],
[
0.1736813,
0.69701725,
0.10437469
],
[
0.89828302,
0.17311495,
0.92251598
],
[
0.94211785,
0.15415771,
0.41573049
],
[
0.47582287,
0.55217085,
0.48220442
],
[
0.68195826,
0.90391242,
0.90201647
],
[
0.38938618,
0.96251613,
0.14361861
],
[
0.64845204,
0.40628122,
0.93912461
],
[
0.35791756,
0.46486944,
0.18080039
],
[
0.86676106,
0.67158207,
0.97830283
],
[
0.56606607,
0.8168288,
0.60032054
]
] | [
[
3.927370790305983,
0,
0.09542869773479262
],
[
-0.29436340927919685,
4.780692977322636,
-0.9883724376243753
],
[
0,
0,
4.7462
]
] | [
true,
true,
true
] |
C-102915-7408-61 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28942000
_cell_length_b 3.35576000
_cell_length_c 8.96505000
_cell_angle_alpha 94.97093000
_cell_angle_beta 94.36402000
_cell_angle_gamma 96.71872000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.53889630
_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 0.41186097 1.04763171 0.80796895 1
C C1 1 0.84795852 0.97830199 0.18865734 1
C C2 1 0.63398613 0.77049461 0.05425948 1
C C3 1 0.10865005 0.24653651 0.90787943 1
C C4 1 0.55267946 0.36895766 0.71671572 1
C C5 1 0.76612429 -0.09569841 0.90856405 1
C C6 1 0.39077550 0.51002254 0.31919254 1
C C7 1 0.27590918 0.36870077 0.46337803 1
C C8 1 1.17383138 0.30450978 0.18629976 1
C C9 1 -0.08590638 0.55085571 0.81612379 1
C C10 1 0.31878727 0.44982353 0.05296063 1
C C11 1 0.70901255 0.82889098 0.32308938 1
C C12 1 0.03174043 0.65790072 0.55511141 1
C C13 1 0.66328688 0.32019532 0.55647573 1
C C14 1 0.22753478 0.68024996 0.71549439 1
C C15 1 0.91968809 0.01299882 0.47358765 1
| -154.203044 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28942000
_cell_length_b 3.35576000
_cell_length_c 8.96505000
_cell_angle_alpha 94.97093000
_cell_angle_beta 94.36402000
_cell_angle_gamma 96.71872000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.53889630
_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 0.41186097 0.04763171 0.80796895 1.0
C C1 1 0.84795852 0.97830199 0.18865734 1.0
C C2 1 0.63398613 0.77049461 0.05425948 1.0
C C3 1 0.10865005 0.24653651 0.90787943 1.0
C C4 1 0.55267946 0.36895766 0.71671572 1.0
C C5 1 0.76612429 0.90430159 0.90856405 1.0
C C6 1 0.39077550 0.51002254 0.31919254 1.0
C C7 1 0.27590918 0.36870077 0.46337803 1.0
C C8 1 0.17383138 0.30450978 0.18629976 1.0
C C9 1 0.91409362 0.55085571 0.81612379 1.0
C C10 1 0.31878727 0.44982353 0.05296063 1.0
C C11 1 0.70901255 0.82889098 0.32308938 1.0
C C12 1 0.03174043 0.65790072 0.55511141 1.0
C C13 1 0.66328688 0.32019532 0.55647573 1.0
C C14 1 0.22753478 0.68024996 0.71549439 1.0
C C15 1 0.91968809 0.01299882 0.47358765 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | [
[
0.41186097,
0.047631710000000105,
0.80796895
],
[
0.84795852,
0.97830199,
0.18865734
],
[
0.63398613,
0.77049461,
0.05425948
],
[
0.10865005,
0.24653651,
0.90787943
],
[
0.55267946,
0.36895766,
0.71671572
],
[
0.76612429,
0.90430159,
0.90856405
],
[
0.3907755,
0.51002254,
0.31919254
],
[
0.27590918,
0.36870077,
0.46337803
],
[
0.17383137999999998,
0.30450978,
0.18629976
],
[
0.91409362,
0.55085571,
0.81612379
],
[
0.31878727,
0.44982353,
0.05296063
],
[
0.70901255,
0.82889098,
0.32308938
],
[
0.03174043,
0.65790072,
0.55511141
],
[
0.66328688,
0.32019532,
0.55647573
],
[
0.22753478,
0.68024996,
0.71549439
],
[
0.91968809,
0.01299882,
0.47358765
]
] | [
[
3.2798830926155627,
0,
-0.25030148855844153
],
[
-0.415939926558536,
3.3171625745365656,
-0.29077759402750314
],
[
0,
0,
8.96505
]
] | [
true,
true,
true
] |
C-102891-3492-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43656000
_cell_length_b 7.56112000
_cell_length_c 6.23924000
_cell_angle_alpha 105.67104000
_cell_angle_beta 101.21818000
_cell_angle_gamma 90.03123000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 108.38727186
_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 -0.08910594 0.39874296 0.98803915 1
C C1 1 0.63490487 0.67107429 0.43790564 1
C C2 1 0.56891339 0.29439939 0.30096337 1
C C3 1 0.37919637 0.49284534 0.92161741 1
C C4 1 0.83235936 0.20774273 0.83783800 1
C C5 1 0.30509472 0.11638088 0.78434369 1
C C6 1 0.10932652 0.57943882 0.38435817 1
C C7 1 0.03549327 0.38855884 0.23405694 1
C C8 1 0.95326196 0.79491693 0.05855324 1
C C9 1 0.23689918 0.93646208 0.64672318 1
C C10 1 1.00787563 -0.00817880 0.16750860 1
C C11 1 0.52924496 0.08755633 0.21177353 1
C C12 1 0.69937336 0.36241568 0.55907903 1
C C13 1 0.43086319 0.69998219 0.01340446 1
C C14 1 0.25134355 0.42706968 0.66415216 1
C C15 1 0.70199030 0.84992345 0.57640515 1
| -154.271993 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.24006287
_cell_length_b 2.43656000
_cell_length_c 7.56112000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.99084256
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C32
_cell_volume 216.77461525
_cell_formula_units_Z 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.43770039 0.50000000 0.50509206 1.0
C C1 1 0.16263364 0.50000000 0.77742339 1.0
C C2 1 0.09416251 0.50000000 0.40074849 1.0
C C3 1 0.40583749 0.00000000 0.59925151 1.0
C C4 1 0.36259982 0.50000000 0.31409183 1.0
C C5 1 0.33736636 0.00000000 0.22257661 1.0
C C6 1 0.13740018 0.00000000 0.68590817 1.0
C C7 1 0.06229961 0.00000000 0.49490794 1.0
C C8 1 0.97295744 0.00000000 0.90126603 1.0
C C9 1 0.26704241 0.00000000 0.04281118 1.0
C C10 1 0.02704256 0.00000000 0.09873397 1.0
C C11 1 0.04956759 0.50000000 0.19390543 1.0
C C12 1 0.22322033 0.50000000 0.46876478 1.0
C C13 1 0.95043241 0.50000000 0.80609457 1.0
C C14 1 0.27677967 0.00000000 0.53123522 1.0
C C15 1 0.23295759 0.50000000 0.95718882 1.0
C C16 1 0.93770039 0.00000000 0.50509206 1.0
C C17 1 0.66263364 0.00000000 0.77742339 1.0
C C18 1 0.59416250 0.00000000 0.40074849 1.0
C C19 1 0.90583750 0.50000000 0.59925151 1.0
C C20 1 0.86259982 0.00000000 0.31409183 1.0
C C21 1 0.83736636 0.50000000 0.22257661 1.0
C C22 1 0.63740018 0.50000000 0.68590817 1.0
C C23 1 0.56229961 0.50000000 0.49490794 1.0
C C24 1 0.47295744 0.50000000 0.90126603 1.0
C C25 1 0.76704241 0.50000000 0.04281118 1.0
C C26 1 0.52704256 0.50000000 0.09873397 1.0
C C27 1 0.54956759 0.00000000 0.19390543 1.0
C C28 1 0.72322033 0.00000000 0.46876478 1.0
C C29 1 0.45043241 0.00000000 0.80609457 1.0
C C30 1 0.77677967 0.50000000 0.53123522 1.0
C C31 1 0.73295759 0.00000000 0.95718882 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | [
[
0.91089406,
0.39874296,
0.98803915
],
[
0.63490487,
0.67107429,
0.43790564
],
[
0.56891339,
0.29439939,
0.30096337
],
[
0.37919637,
0.49284534,
0.92161741
],
[
0.83235936,
0.20774273,
0.837838
],
[
0.30509472,
0.11638088,
0.78434369
],
[
0.10932652,
0.57943882,
0.38435817
],
[
0.03549327,
0.38855884,
0.23405694
],
[
0.95326196,
0.79491693,
0.05855324
],
[
0.23689918,
0.93646208,
0.64672318
],
[
0.007875630000000022,
0.9918212,
0.1675086
],
[
0.52924496,
0.08755633,
0.21177353
],
[
0.69937336,
0.36241568,
0.55907903
],
[
0.43086319,
0.69998219,
0.01340446
],
[
0.25134355,
0.42706968,
0.66415216
],
[
0.7019903,
0.84992345,
0.57640515
]
] | [
[
2.3900058060374194,
0,
-0.47402202555094997
],
[
-0.40927384997459476,
7.268547576696102,
-2.042363017544186
],
[
0,
0,
6.23924
]
] | [
true,
true,
true
] |
C-53816-1600-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42852000
_cell_length_b 4.16186000
_cell_length_c 7.07838000
_cell_angle_alpha 94.08904000
_cell_angle_beta 90.03230000
_cell_angle_gamma 89.98077000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.36019130
_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 0.49321751 0.16531748 0.91861249 1
C C1 1 -0.00711273 0.65984756 0.34182504 1
C C2 1 -0.00666179 0.01419625 0.37664913 1
C C3 1 0.49323630 0.42134148 1.06084127 1
C C4 1 0.99192704 0.76624543 0.71744149 1
C C5 1 0.99312069 1.02252540 0.85946879 1
C C6 1 0.99320774 0.52667319 0.14063840 1
C C7 1 0.49334643 0.17167791 0.40155045 1
C C8 1 0.49183534 0.65999598 0.63787017 1
C C9 1 0.49291597 0.52580592 0.43659437 1
| -154.277713 | 11 | 11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16186000
_cell_length_b 2.42852000
_cell_length_c 7.07838000
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.08904000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.36020577
_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 0.92860396 0.75000000 0.47042815 1.0
C C1 1 0.43407388 0.25000000 0.04721560 1.0
C C2 1 0.07972519 0.25000000 0.01239151 1.0
C C3 1 0.67257996 0.75000000 0.32819937 1.0
C C4 1 0.32742004 0.25000000 0.67180063 1.0
C C5 1 0.07139604 0.25000000 0.52957185 1.0
C C6 1 0.56724825 0.25000000 0.24840224 1.0
C C7 1 0.92027481 0.75000000 0.98760849 1.0
C C8 1 0.43275175 0.75000000 0.75159776 1.0
C C9 1 0.56592612 0.75000000 0.95278440 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.49321751,
0.16531748,
0.91861249
],
[
0.99288727,
0.65984756,
0.34182504
],
[
0.99333821,
0.01419625,
0.37664913
],
[
0.4932363,
0.42134148,
0.06084127000000006
],
[
0.99192704,
0.76624543,
0.71744149
],
[
0.99312069,
0.022525399999999918,
0.85946879
],
[
0.99320774,
0.52667319,
0.1406384
],
[
0.49334643,
0.17167791,
0.40155045
],
[
0.49183534,
0.65999598,
0.63787017
],
[
0.49291597,
0.52580592,
0.43659437
]
] | [
[
2.428519614102951,
0,
-0.0013690570668870498
],
[
0.0012295314494530358,
4.151265558950288,
-0.2967682714266611
],
[
0,
0,
7.07838
]
] | [
true,
true,
true
] |
C-126151-6380-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42671000
_cell_length_b 4.22793000
_cell_length_c 4.22935000
_cell_angle_alpha 92.80415000
_cell_angle_beta 90.05670000
_cell_angle_gamma 90.01157000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.34098040
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00277023 0.93121216 0.36741772 1
C C1 1 0.49923021 0.49757282 0.80151508 1
C C2 1 0.50095072 0.84746130 0.86097354 1
C C3 1 0.00077980 -0.00905257 0.71738397 1
C C4 1 0.50262244 0.90779898 0.21071961 1
C C5 1 0.99914400 0.34084822 -0.22166442 1
| -154.30479 | 63 | 63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83208386
_cell_length_b 6.12473549
_cell_length_c 2.42671000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.68201087
_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 0.29539774 0.21704868 0.75000000 1.0
C C1 1 0.29539774 0.78295132 0.25000000 1.0
C C2 1 0.50000000 0.92839534 0.25000000 1.0
C C3 1 0.50000000 0.07160466 0.75000000 1.0
C C4 1 0.20460226 0.28295132 0.25000000 1.0
C C5 1 0.20460226 0.71704868 0.75000000 1.0
C C6 1 0.79539774 0.71704868 0.75000000 1.0
C C7 1 0.79539774 0.28295132 0.25000000 1.0
C C8 1 0.00000000 0.42839534 0.25000000 1.0
C C9 1 0.00000000 0.57160466 0.75000000 1.0
C C10 1 0.70460226 0.78295132 0.25000000 1.0
C C11 1 0.70460226 0.21704868 0.75000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.00277023,
0.93121216,
0.36741772
],
[
0.49923021,
0.49757282,
0.80151508
],
[
0.50095072,
0.8474613,
0.86097354
],
[
0.0007798,
0.99094743,
0.71738397
],
[
0.50262244,
0.90779898,
0.21071961
],
[
0.999144,
0.34084822,
0.77833558
]
] | [
[
2.426708811747596,
0,
-0.002401475915178654
],
[
-0.0010584543042112086,
4.222867329067846,
-0.2068392749597598
],
[
0,
0,
4.22935
]
] | [
true,
true,
true
] |
C-96694-8817-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43026000
_cell_length_b 2.43004000
_cell_length_c 8.46468000
_cell_angle_alpha 82.89315000
_cell_angle_beta 88.83775000
_cell_angle_gamma 120.01656000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.75530865
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.61087585 0.47804066 0.87168670 1
C C1 1 0.71421585 0.76468643 0.53595735 1
C C2 1 0.38097636 0.09848884 0.53529746 1
C C3 1 0.47535865 0.28094120 0.20268432 1
C C4 1 1.14208608 0.61414701 0.20268259 1
C C5 1 -0.05578860 0.14457457 0.87168898 1
| -154.457915 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42954171
_cell_length_b 2.43004000
_cell_length_c 8.46340528
_cell_angle_alpha 88.86902329
_cell_angle_beta 98.22191172
_cell_angle_gamma 119.98722647
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.75530865
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.51743745 0.86716481 0.12831330 1.0
C C1 1 0.74982680 0.05047058 0.46404265 1.0
C C2 1 0.08372618 0.71751248 0.46470254 1.0
C C3 1 0.32195703 0.80558255 0.79731568 1.0
C C4 1 0.65523133 0.47206093 0.79731741 1.0
C C5 1 0.18409962 0.20036317 0.12831102 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.61087585,
0.47804066,
0.8716867
],
[
0.71421585,
0.76468643,
0.53595735
],
[
0.38097636,
0.09848884,
0.53529746
],
[
0.47535865,
0.2809412,
0.20268432
],
[
0.1420860799999999,
0.61414701,
0.20268259
],
[
0.9442114,
0.14457457,
0.87168898
]
] | [
[
2.4297600095653737,
0,
0.04929466012536992
],
[
-1.221977791671228,
2.078816337904981,
0.3006448262013374
],
[
0,
0,
8.46468
]
] | [
true,
true,
true
] |
C-130538-6665-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46114000
_cell_length_b 4.48759000
_cell_length_c 3.63303000
_cell_angle_alpha 73.61521000
_cell_angle_beta 63.43724000
_cell_angle_gamma 95.34507000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 33.28902323
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.02059493 0.18166153 1.03260630 1
C C1 1 0.48932004 0.50385554 0.64505119 1
C C2 1 0.18195704 0.50385633 0.37144668 1
C C3 1 0.32777088 0.18151535 0.30655348 1
C C4 1 0.45183969 0.73688379 0.89199469 1
C C5 1 0.05636562 0.94742477 0.78703726 1
| -154.202837 | 15 | 15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35549243
_cell_length_b 8.32476672
_cell_length_c 2.46114000
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.43618660
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 66.57804703
_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 0.36302641 0.16924885 0.45943844 1.0
C C1 1 0.13697359 0.33075115 0.54056156 1.0
C C2 1 0.86302641 0.33075115 0.95943844 1.0
C C3 1 0.63697359 0.16924885 0.04056156 1.0
C C4 1 0.50000000 0.44685999 0.75000000 1.0
C C5 1 0.50000000 0.55314001 0.25000000 1.0
C C6 1 0.86302641 0.66924885 0.45943844 1.0
C C7 1 0.63697359 0.83075115 0.54056156 1.0
C C8 1 0.36302641 0.83075115 0.95943844 1.0
C C9 1 0.13697359 0.66924885 0.04056156 1.0
C C10 1 0.00000000 0.94685999 0.75000000 1.0
C C11 1 0.00000000 0.05314001 0.25000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.0205949299999999,
0.18166153,
0.03260630000000009
],
[
0.48932004,
0.50385554,
0.64505119
],
[
0.18195704,
0.50385633,
0.37144668
],
[
0.32777088,
0.18151535,
0.30655348
],
[
0.45183969,
0.73688379,
0.89199469
],
[
0.05636562,
0.94742477,
0.78703726
]
] | [
[
2.201354548742867,
0,
1.1005672402579898
],
[
-1.1002508973880363,
4.16238332182561,
1.2658898265981977
],
[
0,
0,
3.63303
]
] | [
true,
true,
true
] |
C-9620-6892-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47255000
_cell_length_b 3.28750000
_cell_length_c 7.74822000
_cell_angle_alpha 100.59176000
_cell_angle_beta 61.41717000
_cell_angle_gamma 67.88095000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.82172559
_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 1 0.25886478 0.63313267 0.64730389 1
C C1 1 0.71759345 0.17412188 0.82759585 1
C C2 1 0.03753782 0.49326754 0.50805674 1
C C3 1 0.75909787 0.13277826 0.14730220 1
C C4 1 0.21815198 0.67346641 0.32759582 1
C C5 1 0.07825063 0.45293380 0.82776482 1
C C6 1 0.53730473 0.99362196 0.00805844 1
C C7 1 0.57880915 0.95227833 0.32776478 1
| -154.331471 | 139 | 139 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30490251
_cell_length_b 4.30490251
_cell_length_c 2.47255000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.82175553
_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 1 0.81959958 0.18040042 0.50000000 1.0
C C1 1 0.68040042 0.68040042 0.00000000 1.0
C C2 1 0.68040042 0.31959958 0.00000000 1.0
C C3 1 0.81959958 0.81959958 0.50000000 1.0
C C4 1 0.31959958 0.68040042 0.00000000 1.0
C C5 1 0.18040042 0.18040042 0.50000000 1.0
C C6 1 0.18040042 0.81959958 0.50000000 1.0
C C7 1 0.31959958 0.31959958 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.25886478,
0.63313267,
0.64730389
],
[
0.71759345,
0.17412188,
0.82759585
],
[
0.03753782,
0.49326754,
0.50805674
],
[
0.75909787,
0.13277826,
0.1473022
],
[
0.21815198,
0.67346641,
0.32759582
],
[
0.07825063,
0.4529338,
0.82776482
],
[
0.53730473,
0.99362196,
0.00805844
],
[
0.57880915,
0.95227833,
0.32776478
]
] | [
[
2.1712113982841807,
0,
1.1829389529729981
],
[
1.7388756755009669,
2.7237508981270326,
-0.6042753346805083
],
[
0,
0,
7.74822
]
] | [
true,
true,
true
] |
C-130524-1316-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48769000
_cell_length_b 4.30521000
_cell_length_c 5.56066000
_cell_angle_alpha 75.00319000
_cell_angle_beta 77.08032000
_cell_angle_gamma 73.19565000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 54.35244101
_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 0.10520393 0.34946802 0.31774099 1
C C1 1 0.30222867 0.74931502 0.51802590 1
C C2 1 0.30306776 0.49946048 0.76755852 1
C C3 1 -0.09756084 0.94900886 0.11881828 1
C C4 1 0.50464848 0.14898361 0.71860804 1
C C5 1 -0.09794018 0.69917253 0.36818409 1
C C6 1 0.70385335 0.54965980 0.91737954 1
C C7 1 0.10518665 0.09902777 0.56852226 1
C C8 1 0.50338675 0.89887452 -0.03116231 1
C C9 1 0.70460873 0.29951769 0.16777329 1
| -154.548107 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51643921
_cell_length_b 3.51643921
_cell_length_c 3.51643921
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.48198297
_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 1 0.50000000 0.00000000 0.00000000 1.0
C C1 1 0.25000000 0.75000000 0.25000000 1.0
C C2 1 0.50000000 0.50000000 0.50000000 1.0
C C3 1 0.25000000 0.25000000 0.75000000 1.0
C C4 1 0.00000000 0.00000000 0.50000000 1.0
C C5 1 0.75000000 0.75000000 0.75000000 1.0
C C6 1 0.00000000 0.50000000 0.00000000 1.0
C C7 1 0.75000000 0.25000000 0.25000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.10520393,
0.34946802,
0.31774099
],
[
0.30222867,
0.74931502,
0.5180259
],
[
0.30306776,
0.49946048,
0.76755852
],
[
0.90243916,
0.94900886,
0.11881828
],
[
0.50464848,
0.14898361,
0.71860804
],
[
0.90205982,
0.69917253,
0.36818409
],
[
0.70385335,
0.5496598,
0.91737954
],
[
0.10518665,
0.09902777,
0.56852226
],
[
0.50338675,
0.89887452,
0.96883769
],
[
0.70460873,
0.29951769,
0.16777329
]
] | [
[
2.4247127707750513,
0,
0.5562099561679688
],
[
1.02143130626012,
4.031182054986588,
1.1140388100267662
],
[
0,
0,
5.56066
]
] | [
true,
true,
true
] |
C-13681-3389-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47388000
_cell_length_b 4.11790000
_cell_length_c 4.28084000
_cell_angle_alpha 89.98792000
_cell_angle_beta 90.00758000
_cell_angle_gamma 89.96324000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.60972205
_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 1 0.29240511 0.74953708 0.08781662 1
C C1 1 0.29235227 0.24944534 0.42113884 1
C C2 1 0.79224341 0.87519254 0.92111962 1
C C3 1 0.79239618 0.24953060 0.92114766 1
C C4 1 0.29234586 0.37519462 0.08780090 1
C C5 1 0.79227967 0.37511617 0.58780390 1
C C6 1 0.79234399 0.74945307 0.58782270 1
C C7 1 0.29220631 0.87511080 0.42111508 1
| -154.524179 | 194 | 194 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47212830
_cell_length_b 2.47212830
_cell_length_c 4.11790000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 21.79457674
_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 1 0.66666667 0.33333333 0.43716984 1.0
C C1 1 0.33333333 0.66666667 0.93716984 1.0
C C2 1 0.33333333 0.66666667 0.56283016 1.0
C C3 1 0.66666667 0.33333333 0.06283016 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.29240511,
0.74953708,
0.08781662
],
[
0.29235227,
0.24944534,
0.42113884
],
[
0.79224341,
0.87519254,
0.92111962
],
[
0.79239618,
0.2495306,
0.92114766
],
[
0.29234586,
0.37519462,
0.0878009
],
[
0.79227967,
0.37511617,
0.5878039
],
[
0.79234399,
0.74945307,
0.5878227
],
[
0.29220631,
0.8751108,
0.42111508
]
] | [
[
2.4738799783508036,
0,
-0.00032728432189382123
],
[
0.0026420894730292046,
4.117899060879332,
0.0008682006258434628
],
[
0,
0,
4.28084
]
] | [
true,
true,
true
] |
C-13919-5282-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43024000
_cell_length_b 3.89105000
_cell_length_c 5.80219000
_cell_angle_alpha 125.95168000
_cell_angle_beta 97.90865000
_cell_angle_gamma 93.00517000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.38138009
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.26996303 0.71555737 0.90311755 1
C C1 1 0.93662970 0.38222404 0.23645088 1
C C2 1 0.49141110 0.60484396 0.34626682 1
C C3 1 0.15807777 0.27151063 0.67960015 1
C C4 1 0.60329636 0.04889071 0.56978421 1
C C5 1 0.82474444 -0.06182271 0.01293349 1
| -154.456974 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21033420
_cell_length_b 2.42617083
_cell_length_c 3.05705333
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.15794584
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.92152552
_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 1 0.66621793 0.50000000 0.49850598 1.0
C C1 1 0.33378207 0.50000000 0.50149402 1.0
C C2 1 0.16621793 0.00000000 0.49850598 1.0
C C3 1 0.83378207 0.00000000 0.50149402 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.26996303,
0.71555737,
0.90311755
],
[
0.9366297,
0.38222404,
0.23645088
],
[
0.4914111,
0.60484396,
0.34626682
],
[
0.15807777,
0.27151063,
0.67960015
],
[
0.60329636,
0.04889071,
0.56978421
],
[
0.82474444,
0.93817729,
0.01293349
]
] | [
[
2.4071252626929867,
0,
-0.334386643431252
],
[
-0.523295948350135,
3.106080642727925,
-2.284446211625744
],
[
0,
0,
5.80219
]
] | [
true,
true,
true
] |
C-34615-6034-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45612000
_cell_length_b 3.66575000
_cell_length_c 6.55442000
_cell_angle_alpha 71.98757000
_cell_angle_beta 89.99526000
_cell_angle_gamma 70.39721000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.51281398
_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 1 0.95771739 0.22166407 0.83103109 1
C C1 1 0.23581682 0.66577185 0.50765663 1
C C2 1 0.44838090 0.24446683 0.31154895 1
C C3 1 0.22062576 0.69640702 0.26286127 1
C C4 1 -0.13694921 0.41266731 0.59446727 1
C C5 1 0.59507112 -0.05117193 0.17505331 1
C C6 1 0.50003298 0.13702634 0.93835502 1
C C7 1 0.01147244 1.11862791 0.45721105 1
| -154.28551 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90657538
_cell_length_b 2.45612000
_cell_length_c 6.55442000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.16069643
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 105.02564252
_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 0.77116107 0.50000000 0.55366197 1.0
C C1 1 0.99321496 0.00000000 0.87703643 1.0
C C2 1 0.28256245 0.50000000 0.07314411 1.0
C C3 1 0.50678504 0.50000000 0.12296357 1.0
C C4 1 0.86666269 0.50000000 0.79022579 1.0
C C5 1 0.13333731 0.50000000 0.20977421 1.0
C C6 1 0.72883893 0.00000000 0.44633803 1.0
C C7 1 0.21743755 0.00000000 0.92685589 1.0
C C8 1 0.27116107 0.00000000 0.55366197 1.0
C C9 1 0.49321496 0.50000000 0.87703643 1.0
C C10 1 0.78256245 0.00000000 0.07314411 1.0
C C11 1 0.00678504 0.00000000 0.12296357 1.0
C C12 1 0.36666269 0.00000000 0.79022579 1.0
C C13 1 0.63333731 0.00000000 0.20977421 1.0
C C14 1 0.22883893 0.50000000 0.44633803 1.0
C C15 1 0.71743755 0.50000000 0.92685589 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.95771739,
0.22166407,
0.83103109
],
[
0.23581682,
0.66577185,
0.50765663
],
[
0.4483809,
0.24446683,
0.31154895
],
[
0.22062576,
0.69640702,
0.26286127
],
[
0.86305079,
0.41266731,
0.59446727
],
[
0.59507112,
0.94882807,
0.17505331
],
[
0.50003298,
0.13702634,
0.93835502
],
[
0.01147244,
0.11862791000000006,
0.45721105
]
] | [
[
2.4561199915951297,
0,
0.00020319138487462208
],
[
1.229755978414959,
3.2619811281292432,
1.1335353615045882
],
[
0,
0,
6.55442
]
] | [
true,
true,
true
] |
C-80157-890-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47430000
_cell_length_b 4.11739000
_cell_length_c 4.94679000
_cell_angle_alpha 89.96643000
_cell_angle_beta 59.97249000
_cell_angle_gamma 90.00190000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.63227963
_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 1 0.59312488 0.05573210 0.35731787 1
C C1 1 0.59256264 0.05578560 0.85734980 1
C C2 1 0.59309066 0.68095860 0.85704668 1
C C3 1 0.59363808 0.68081546 0.35701323 1
C C4 1 0.25931335 0.18092026 0.69059704 1
C C5 1 0.26021637 0.55570194 0.19038589 1
C C6 1 0.25988623 0.18084181 0.19051885 1
C C7 1 0.25965509 0.55580432 0.69046934 1
| -154.522796 | 194 | 194 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47310695
_cell_length_b 2.47310695
_cell_length_c 4.11739000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 21.80913455
_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 1 0.33333333 0.66666667 0.93743591 1.0
C C1 1 0.33333333 0.66666667 0.56256409 1.0
C C2 1 0.66666667 0.33333333 0.06256409 1.0
C C3 1 0.66666667 0.33333333 0.43743591 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.59312488,
0.0557321,
0.35731787
],
[
0.59256264,
0.0557856,
0.8573498
],
[
0.59309066,
0.6809586,
0.85704668
],
[
0.59363808,
0.68081546,
0.35701323
],
[
0.25931335,
0.18092026,
0.69059704
],
[
0.26021637,
0.55570194,
0.19038589
],
[
0.25988623,
0.18084181,
0.19051885
],
[
0.25965509,
0.55580432,
0.69046934
]
] | [
[
2.1422124043147033,
0,
1.2381787047111652
],
[
-0.0015520530343604735,
4.117389000752894,
0.002412407607792277
],
[
0,
0,
4.94679
]
] | [
true,
true,
true
] |
C-56503-8782-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06421000
_cell_length_b 3.61711000
_cell_length_c 10.11083000
_cell_angle_alpha 91.25333000
_cell_angle_beta 125.00875000
_cell_angle_gamma 88.64636000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 91.75748166
_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 1.15745137 0.80482575 0.23523825 1
C C1 1 0.87467249 0.11438582 0.13884551 1
C C2 1 1.15790292 0.42324984 0.23546494 1
C C3 1 -0.09602182 0.61480619 0.48589828 1
C C4 1 1.12481362 0.42326882 0.88824921 1
C C5 1 0.61632831 0.30498513 0.39067534 1
C C6 1 0.61568102 -0.07641805 0.39054094 1
C C7 1 0.66443651 0.92325662 0.73342581 1
C C8 1 0.12508993 0.80494368 0.88830160 1
C C9 1 0.41076237 0.11457559 0.98454287 1
C C10 1 0.37465529 0.61444572 0.63837569 1
C C11 1 0.66436148 0.30466259 0.73329735 1
| -154.15554 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72179807
_cell_length_b 3.61711000
_cell_length_c 3.06421000
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.28484636
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 91.78783402
_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 0.82772045 0.69081621 0.15229101 1.0
C C1 1 0.92337765 0.00000000 0.34287635 1.0
C C2 1 0.82772045 0.30918379 0.15229101 1.0
C C3 1 0.57662235 0.50000000 0.65712365 1.0
C C4 1 0.67227955 0.80918379 0.84770899 1.0
C C5 1 0.67227955 0.19081621 0.84770899 1.0
C C6 1 0.32772045 0.19081621 0.15229101 1.0
C C7 1 0.42337765 0.50000000 0.34287635 1.0
C C8 1 0.32772045 0.80918379 0.15229101 1.0
C C9 1 0.07662235 0.00000000 0.65712365 1.0
C C10 1 0.17227955 0.30918379 0.84770899 1.0
C C11 1 0.17227955 0.69081621 0.84770899 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.15745136999999998,
0.80482575,
0.23523825
],
[
0.87467249,
0.11438582,
0.13884551
],
[
0.15790291999999995,
0.42324984,
0.23546494
],
[
0.90397818,
0.61480619,
0.48589828
],
[
0.12481362000000007,
0.42326882,
0.88824921
],
[
0.61632831,
0.30498513,
0.39067534
],
[
0.61568102,
0.92358195,
0.39054094
],
[
0.66443651,
0.92325662,
0.73342581
],
[
0.12508993,
0.80494368,
0.8883016
],
[
0.41076237,
0.11457559,
0.98454287
],
[
0.37465529,
0.61444572,
0.63837569
],
[
0.66436148,
0.30466259,
0.73329735
]
] | [
[
2.5097854484905815,
0,
-1.7579419577008033
],
[
0.0489075568439939,
3.6159138957136685,
-0.07911701314099769
],
[
0,
0,
10.11083
]
] | [
true,
true,
true
] |
C-57150-429-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49090000
_cell_length_b 4.07499000
_cell_length_c 7.09563000
_cell_angle_alpha 84.14261000
_cell_angle_beta 100.13014000
_cell_angle_gamma 89.99234000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.51844270
_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 0.24426740 1.11045935 0.70590493 1
C C1 1 0.57737260 0.52261065 0.37673013 1
C C2 1 0.76220946 0.62585745 0.73968093 1
C C3 1 0.39575400 0.88716525 1.01406590 1
C C4 1 0.78201801 0.26299792 0.77957820 1
C C5 1 0.14125182 1.00026350 0.50564406 1
C C6 1 0.64614042 0.77846386 0.51531114 1
C C7 1 0.29853418 0.77785880 0.81385381 1
C C8 1 -0.03872802 0.36604367 0.14285753 1
C C9 1 0.89093938 0.10994156 1.00413444 1
C C10 1 0.46506453 0.58066768 0.15079489 1
C C11 1 1.07334813 0.30739930 0.36913282 1
| -154.287681 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.97003046
_cell_length_b 2.49090000
_cell_length_c 4.07499000
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.95185319
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 141.03689698
_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 1 0.52713339 0.00000000 0.16630028 1.0
C C1 1 0.69172079 0.50000000 0.57845158 1.0
C C2 1 0.51024539 0.50000000 0.68169838 1.0
C C3 1 0.87305290 0.50000000 0.94300618 1.0
C C4 1 0.48975461 0.50000000 0.31830162 1.0
C C5 1 0.62694710 0.00000000 0.05699382 1.0
C C6 1 0.62243028 0.50000000 0.83430479 1.0
C C7 1 0.47286661 0.00000000 0.83369972 1.0
C C8 1 0.80827921 0.00000000 0.42154842 1.0
C C9 1 0.87756972 0.00000000 0.16569521 1.0
C C10 1 0.80468841 0.50000000 0.63650861 1.0
C C11 1 0.69531159 0.00000000 0.36349139 1.0
C C12 1 0.02713339 0.50000000 0.16630028 1.0
C C13 1 0.19172079 0.00000000 0.57845158 1.0
C C14 1 0.01024539 0.00000000 0.68169838 1.0
C C15 1 0.37305290 0.00000000 0.94300618 1.0
C C16 1 0.98975461 0.00000000 0.31830162 1.0
C C17 1 0.12694710 0.50000000 0.05699382 1.0
C C18 1 0.12243028 0.00000000 0.83430479 1.0
C C19 1 0.97286661 0.50000000 0.83369972 1.0
C C20 1 0.30827921 0.50000000 0.42154842 1.0
C C21 1 0.37756972 0.50000000 0.16569521 1.0
C C22 1 0.30468841 0.00000000 0.63650861 1.0
C C23 1 0.19531159 0.50000000 0.36349139 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.2442674,
0.11045934999999996,
0.70590493
],
[
0.5773726,
0.52261065,
0.37673013
],
[
0.76220946,
0.62585745,
0.73968093
],
[
0.395754,
0.88716525,
0.014065900000000076
],
[
0.78201801,
0.26299792,
0.7795782
],
[
0.14125182,
0.0002634999999999721,
0.50564406
],
[
0.64614042,
0.77846386,
0.51531114
],
[
0.29853418,
0.7778588,
0.81385381
],
[
0.96127198,
0.36604367,
0.14285753
],
[
0.89093938,
0.10994156,
0.0041344400000000725
],
[
0.46506453,
0.58066768,
0.15079489
],
[
0.07334813000000007,
0.3073993,
0.36913282
]
] | [
[
2.45206884542406,
0,
-0.4381109303597869
],
[
0.07485580512194374,
4.053023223620513,
0.41586398898237503
],
[
0,
0,
7.09563
]
] | [
true,
true,
true
] |
C-41304-5896-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51794000
_cell_length_b 3.51762000
_cell_length_c 4.83335000
_cell_angle_alpha 68.68341000
_cell_angle_beta 111.32778000
_cell_angle_gamma 59.96456000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.52032758
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.64233197 0.31471153 0.86143148 1
C C1 1 0.30920222 0.34317958 0.52811328 1
C C2 1 0.60637574 0.27833002 0.36137680 1
C C3 1 0.67118940 -0.01860934 0.19471792 1
C C4 1 0.24389269 0.94506310 0.69458250 1
C C5 1 0.27278498 -0.08354100 1.02814293 1
| -154.407127 | 178 | 178 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51691773
_cell_length_b 3.51691773
_cell_length_c 3.31561582
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.51560787
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.53637573 0.76818787 0.08333333 1.0
C C1 1 0.23181213 0.46362427 0.75000000 1.0
C C2 1 0.46362427 0.23181213 0.58333333 1.0
C C3 1 0.23181213 0.76818787 0.41666667 1.0
C C4 1 0.76818787 0.23181213 0.91666667 1.0
C C5 1 0.76818787 0.53637573 0.25000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.64233197,
0.31471153,
0.86143148
],
[
0.30920222,
0.34317958,
0.52811328
],
[
0.60637574,
0.27833002,
0.3613768
],
[
0.6711894,
0.98139066,
0.19471792
],
[
0.24389269,
0.9450631,
0.6945825
],
[
0.27278498,
0.916459,
0.02814293000000001
]
] | [
[
3.2770138608968646,
0,
-1.2794850523119925
],
[
2.3894100883580394,
2.24259287979034,
1.2787286927126085
],
[
0,
0,
4.83335
]
] | [
true,
true,
true
] |
C-148252-2749-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41937000
_cell_length_b 3.96679000
_cell_length_c 5.48968000
_cell_angle_alpha 74.95662000
_cell_angle_beta 86.61353000
_cell_angle_gamma 70.30158000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.66852293
_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 0.23930340 0.92957498 0.81984051 1
C C1 1 0.94855129 0.58049747 0.65084859 1
C C2 1 1.14868794 0.58147863 0.88223749 1
C C3 1 0.97812713 0.30449964 0.31840304 1
C C4 1 0.84135406 0.24832884 0.73733927 1
C C5 1 0.57895787 0.29417994 -0.04239178 1
C C6 1 0.20952522 0.53554576 0.43002776 1
C C7 1 0.29188990 0.91190547 0.32463092 1
C C8 1 0.63985289 0.24785556 0.50576663 1
C C9 1 0.54959014 0.89916949 0.57014450 1
C C10 1 0.80950942 0.52598112 0.06930230 1
C C11 1 0.49660834 0.91901450 0.06331767 1
| -154.186068 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41937000
_cell_length_b 3.96679000
_cell_length_c 5.48968000
_cell_angle_alpha 105.04338000
_cell_angle_beta 86.61353000
_cell_angle_gamma 109.69842000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.66852293
_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 0.15514337 0.51520275 0.37515199 1.0
C C1 1 0.44589548 0.16612523 0.54414392 1.0
C C2 1 0.24575883 0.16710639 0.31275502 1.0
C C3 1 0.41631964 0.89012740 0.87658947 1.0
C C4 1 0.55410452 0.83387477 0.45585608 1.0
C C5 1 0.81548890 0.87980770 0.23738429 1.0
C C6 1 0.18451110 0.12019230 0.76261571 1.0
C C7 1 0.10255687 0.49753324 0.87036159 1.0
C C8 1 0.75424117 0.83289361 0.68724498 1.0
C C9 1 0.84485663 0.48479725 0.62484801 1.0
C C10 1 0.58368036 0.10987260 0.12341053 1.0
C C11 1 0.89744313 0.50246676 0.12963841 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.2393034,
0.92957498,
0.81984051
],
[
0.94855129,
0.58049747,
0.65084859
],
[
0.14868794000000007,
0.58147863,
0.88223749
],
[
0.97812713,
0.30449964,
0.31840304
],
[
0.84135406,
0.24832884,
0.73733927
],
[
0.57895787,
0.29417994,
0.95760822
],
[
0.20952522,
0.53554576,
0.43002776
],
[
0.2918899,
0.91190547,
0.32463092
],
[
0.63985289,
0.24785556,
0.50576663
],
[
0.54959014,
0.89916949,
0.5701445
],
[
0.80950942,
0.52598112,
0.0693023
],
[
0.49660834,
0.9190145,
0.06331767
]
] | [
[
3.413399112788259,
0,
0.2019843897837759
],
[
1.2784975753799896,
3.6112087654579725,
1.0295815199035934
],
[
0,
0,
5.48968
]
] | [
true,
true,
true
] |
C-34627-4459-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45664000
_cell_length_b 4.26449000
_cell_length_c 6.78457000
_cell_angle_alpha 108.44956000
_cell_angle_beta 100.65216000
_cell_angle_gamma 89.19456000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 66.18689733
_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 0.47495957 0.28358431 0.99651729 1
C C1 1 0.58617564 0.04737351 0.64551848 1
C C2 1 0.17852724 0.23795761 0.75709001 1
C C3 1 0.62233344 0.68321859 0.64682107 1
C C4 1 0.74693089 0.77213812 0.32084554 1
C C5 1 1.14087582 0.60365180 0.75818891 1
C C6 1 0.16435437 0.27484112 0.32776730 1
C C7 1 0.62894233 0.65255096 0.08186701 1
C C8 1 0.03742263 1.14818136 0.07465751 1
C C9 1 0.30637138 -0.01787554 0.40562727 1
C C10 1 1.10525111 0.77787260 0.99704479 1
C C11 1 0.68154167 0.48821026 0.40599294 1
| -154.152276 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89146414
_cell_length_b 12.63678038
_cell_length_c 2.45664000
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.33891723
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 132.37383288
_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 1 0.61399084 0.10242485 0.23797341 1.0
C C1 1 0.67470223 0.27792426 0.01196933 1.0
C C2 1 0.53990390 0.22213849 0.34060516 1.0
C C3 1 0.03990390 0.27786151 0.34060516 1.0
C C4 1 0.78760115 0.44026073 0.80177653 1.0
C C5 1 0.17470223 0.22207574 0.01196933 1.0
C C6 1 0.28835904 0.43679985 0.88857181 1.0
C C7 1 0.78760115 0.55973927 0.80177653 1.0
C C8 1 0.28835904 0.56320015 0.88857181 1.0
C C9 1 0.62000568 0.39786986 0.11713143 1.0
C C10 1 0.12000568 0.10213014 0.11713143 1.0
C C11 1 0.11399084 0.39757515 0.23797341 1.0
C C12 1 0.11399084 0.60242485 0.23797341 1.0
C C13 1 0.17470223 0.77792426 0.01196933 1.0
C C14 1 0.03990390 0.72213849 0.34060516 1.0
C C15 1 0.53990390 0.77786151 0.34060516 1.0
C C16 1 0.28760115 0.94026072 0.80177653 1.0
C C17 1 0.67470223 0.72207574 0.01196933 1.0
C C18 1 0.78835904 0.93679984 0.88857181 1.0
C C19 1 0.28760115 0.05973927 0.80177653 1.0
C C20 1 0.78835904 0.06320015 0.88857181 1.0
C C21 1 0.12000568 0.89786986 0.11713143 1.0
C C22 1 0.62000568 0.60213014 0.11713143 1.0
C C23 1 0.61399084 0.89757515 0.23797341 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.47495957,
0.28358431,
0.99651729
],
[
0.58617564,
0.04737351,
0.64551848
],
[
0.17852724,
0.23795761,
0.75709001
],
[
0.62233344,
0.68321859,
0.64682107
],
[
0.74693089,
0.77213812,
0.32084554
],
[
0.14087581999999998,
0.6036518,
0.75818891
],
[
0.16435437,
0.27484112,
0.3277673
],
[
0.62894233,
0.65255096,
0.08186701
],
[
0.03742263,
0.14818135999999993,
0.07465751
],
[
0.30637138,
0.98212446,
0.40562727
],
[
0.10525110999999998,
0.7778726,
0.99704479
],
[
0.68154167,
0.48821026,
0.40599294
]
] | [
[
2.4143059001603304,
0,
-0.4541003303797704
],
[
-0.19284164876751478,
4.0407073680551555,
-1.3495817960929255
],
[
0,
0,
6.78457
]
] | [
true,
true,
true
] |
C-72740-7131-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51681000
_cell_length_b 4.83543000
_cell_length_c 3.51884000
_cell_angle_alpha 43.30161000
_cell_angle_beta 59.98143000
_cell_angle_gamma 68.63560000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.53488257
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.35976130 0.79069176 0.23390385 1
C C1 1 0.35995502 0.45749509 0.87114315 1
C C2 1 0.82358888 0.29103051 0.80577659 1
C C3 1 0.82326499 0.95737685 -0.16487694 1
C C4 1 0.05519232 0.12410047 0.20467717 1
C C5 1 0.12835909 0.62416422 0.16817587 1
| -154.408952 | 178 | 178 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51682400
_cell_length_b 3.51682400
_cell_length_c 3.31632553
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.52131651
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.53613833 0.76806917 0.58333333 1.0
C C1 1 0.23193083 0.46386167 0.25000000 1.0
C C2 1 0.46386167 0.23193083 0.08333333 1.0
C C3 1 0.76806917 0.53613833 0.75000000 1.0
C C4 1 0.23193083 0.76806917 0.91666667 1.0
C C5 1 0.76806917 0.23193083 0.41666667 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.3597613,
0.79069176,
0.23390385
],
[
0.35995502,
0.45749509,
0.87114315
],
[
0.82358888,
0.29103051,
0.80577659
],
[
0.82326499,
0.95737685,
0.83512306
],
[
0.05519232,
0.12410047,
0.20467717
],
[
0.12835909,
0.62416422,
0.16817587
]
] | [
[
3.0450767278285853,
0,
1.7593920250293158
],
[
0.0012130726074272417,
3.3163253009698477,
3.5190010388606163
],
[
0,
0,
3.51884
]
] | [
true,
true,
true
] |
C-148284-9021-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48448000
_cell_length_b 4.67699000
_cell_length_c 4.08630000
_cell_angle_alpha 83.31197000
_cell_angle_beta 89.99443000
_cell_angle_gamma 105.40794000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.44036618
_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 1 0.36011384 0.62021337 0.88882307 1
C C1 1 1.01614079 0.93238530 0.48222713 1
C C2 1 -0.47026855 -0.03806556 0.95724849 1
C C3 1 0.85893361 0.61759010 0.66409844 1
C C4 1 0.74278624 0.39082787 0.42159621 1
C C5 1 0.24173433 0.38915611 0.19530635 1
C C6 1 0.58785959 0.07603095 0.60141209 1
C C7 1 0.07189185 0.04819997 0.12673772 1
| -154.365008 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01778484
_cell_length_b 2.48448000
_cell_length_c 4.08630000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.94011836
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.88073324
_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 0.05918976 0.50000000 0.15324164 1.0
C C1 1 0.21527572 0.00000000 0.55983758 1.0
C C2 1 0.23005029 0.50000000 0.08481622 1.0
C C3 1 0.05787812 0.00000000 0.37796627 1.0
C C4 1 0.94212188 0.00000000 0.62203373 1.0
C C5 1 0.94081024 0.50000000 0.84675836 1.0
C C6 1 0.78472428 0.00000000 0.44016242 1.0
C C7 1 0.76994971 0.50000000 0.91518378 1.0
C C8 1 0.55918976 0.00000000 0.15324164 1.0
C C9 1 0.71527572 0.50000000 0.55983758 1.0
C C10 1 0.73005029 0.00000000 0.08481622 1.0
C C11 1 0.55787812 0.50000000 0.37796627 1.0
C C12 1 0.44212188 0.50000000 0.62203373 1.0
C C13 1 0.44081024 0.00000000 0.84675836 1.0
C C14 1 0.28472428 0.50000000 0.44016242 1.0
C C15 1 0.26994971 0.00000000 0.91518378 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.36011384,
0.62021337,
0.88882307
],
[
0.016140789999999905,
0.9323853,
0.48222713
],
[
0.52973145,
0.9619344400000001,
0.95724849
],
[
0.85893361,
0.6175901,
0.66409844
],
[
0.74278624,
0.39082787,
0.42159621
],
[
0.24173433,
0.38915611,
0.19530635
],
[
0.58785959,
0.07603095,
0.60141209
],
[
0.07189185,
0.04819997,
0.12673772
]
] | [
[
2.4844799882599315,
0,
0.00024152832365350124
],
[
-1.242681114843717,
4.47585565140068,
0.5446974341185837
],
[
0,
0,
4.0863
]
] | [
true,
true,
true
] |
C-184066-1258-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99634000
_cell_length_b 4.20848000
_cell_length_c 4.20818000
_cell_angle_alpha 120.00628000
_cell_angle_beta 77.72189000
_cell_angle_gamma 115.05272000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.62964228
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.89098052 0.21063296 0.57494749 1
C C1 1 -0.10900719 0.54396640 0.24161194 1
C C2 1 0.89882989 0.21333456 0.24160776 1
C C3 1 -0.10115670 0.88000142 0.57493952 1
C C4 1 0.89099393 0.87729983 0.90827925 1
C C5 1 -0.10116899 0.54666798 0.90827507 1
| -154.420572 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42952671
_cell_length_b 2.42952671
_cell_length_c 8.15323932
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.67774152
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.83455184 1.0
C C1 1 0.33333333 0.66666667 0.83211482 1.0
C C2 1 0.66666667 0.33333333 0.16788518 1.0
C C3 1 0.00000000 0.00000000 0.16544816 1.0
C C4 1 0.33333333 0.66666667 0.50121851 1.0
C C5 1 0.66666667 0.33333333 0.49878149 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.89098052,
0.21063296,
0.57494749
],
[
0.89099281,
0.5439664,
0.24161194
],
[
0.89882989,
0.21333456,
0.24160776
],
[
0.8988433,
0.88000142,
0.57493952
],
[
0.89099393,
0.87729983,
0.90827925
],
[
0.89883101,
0.54666798,
0.90827507
]
] | [
[
2.9278043913766862,
0,
0.6371929389403115
],
[
-1.3657620402766957,
3.378829779734615,
-2.1046394653996594
],
[
0,
0,
4.20818
]
] | [
true,
true,
true
] |
C-130499-1826-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44952000
_cell_length_b 4.90246000
_cell_length_c 5.45202000
_cell_angle_alpha 116.71599000
_cell_angle_beta 89.98469000
_cell_angle_gamma 90.02295000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.48217445
_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 0.66833532 0.69207778 0.76673033 1
C C1 1 0.16832773 0.86545621 0.44021690 1
C C2 1 0.16826278 0.20940009 0.59660333 1
C C3 1 0.66819120 0.43729944 0.05874881 1
C C4 1 0.66859442 0.91229782 0.05843033 1
C C5 1 0.66837578 0.24678618 0.20262063 1
C C6 1 0.66812032 0.36545342 0.76679325 1
C C7 1 0.16838385 0.67821528 0.59611949 1
C C8 1 0.66841796 0.76886211 0.24671659 1
C C9 1 0.16830325 0.34133977 0.39132884 1
| -154.213557 | 38 | 38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90246000
_cell_length_b 9.73998967
_cell_length_c 2.44952000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 116.96435891
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.16331218 0.23796473 0.50000000 1.0
C C1 1 0.50000000 0.07470801 0.00000000 1.0
C C2 1 0.76569799 0.15290123 0.00000000 1.0
C C3 1 0.26252460 0.88397397 0.50000000 1.0
C C4 1 0.73747540 0.88397397 0.50000000 1.0
C C5 1 0.00000000 0.95590988 0.50000000 1.0
C C6 1 0.83668782 0.23796473 0.50000000 1.0
C C7 1 0.23430201 0.15290123 0.00000000 1.0
C C8 1 0.50000000 0.97795786 0.50000000 1.0
C C9 1 0.00000000 0.05026398 0.00000000 1.0
C C10 1 0.66331218 0.73796473 0.50000000 1.0
C C11 1 0.00000000 0.57470801 0.00000000 1.0
C C12 1 0.26569799 0.65290123 0.00000000 1.0
C C13 1 0.76252460 0.38397397 0.50000000 1.0
C C14 1 0.23747540 0.38397397 0.50000000 1.0
C C15 1 0.50000000 0.45590988 0.50000000 1.0
C C16 1 0.33668782 0.73796473 0.50000000 1.0
C C17 1 0.73430201 0.65290123 0.00000000 1.0
C C18 1 0.00000000 0.47795786 0.50000000 1.0
C C19 1 0.50000000 0.55026398 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.66833532,
0.69207778,
0.76673033
],
[
0.16832773,
0.86545621,
0.4402169
],
[
0.16826278,
0.20940009,
0.59660333
],
[
0.6681912,
0.43729944,
0.05874881
],
[
0.66859442,
0.91229782,
0.05843033
],
[
0.66837578,
0.24678618,
0.20262063
],
[
0.66812032,
0.36545342,
0.76679325
],
[
0.16838385,
0.67821528,
0.59611949
],
[
0.66841796,
0.76886211,
0.24671659
],
[
0.16830325,
0.34133977,
0.39132884
]
] | [
[
2.4495199125507465,
0,
0.0006545360072319387
],
[
-0.0013747672437565196,
4.379102365548221,
-2.203990615602751
],
[
0,
0,
5.45202
]
] | [
true,
true,
true
] |
C-76040-1153-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45518000
_cell_length_b 6.70579000
_cell_length_c 6.70163000
_cell_angle_alpha 92.55710000
_cell_angle_beta 76.42307000
_cell_angle_gamma 75.53011000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 103.22272539
_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 0.01330145 0.51149465 0.38465559 1
C C1 1 0.29751761 0.16469419 0.49885609 1
C C2 1 0.54954682 0.91643492 0.73413686 1
C C3 1 0.61548962 0.93835744 0.49291236 1
C C4 1 0.78647257 0.47451051 0.75968431 1
C C5 1 0.37602067 0.83376654 0.15300880 1
C C6 1 0.43465563 0.61425183 0.38425338 1
C C7 1 0.31324337 0.29024940 0.35280642 1
C C8 1 0.94030082 0.82498511 0.04787235 1
C C9 1 0.61887655 0.23763772 0.13514627 1
C C10 1 0.41616737 0.15066355 0.81061019 1
C C11 1 -0.05635126 0.24322648 0.71517317 1
C C12 1 0.20603647 0.21291146 1.03366456 1
C C13 1 0.21473410 0.57924718 0.77818669 1
C C14 1 1.25011161 0.84162285 0.38541663 1
C C15 1 0.06691419 0.81230276 0.81427122 1
| -154.082118 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45518000
_cell_length_b 6.53971017
_cell_length_c 6.57378988
_cell_angle_alpha 95.27641957
_cell_angle_beta 97.71029384
_cell_angle_gamma 96.84648892
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 103.22272539
_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 0.90945169 0.51149465 0.38465559 1.0
C C1 1 0.96106789 0.16469419 0.49885609 1.0
C C2 1 0.20011860 0.91643492 0.73413686 1.0
C C3 1 0.04675942 0.93835744 0.49291236 1.0
C C4 1 0.02066739 0.47451051 0.75968431 1.0
C C5 1 0.36279601 0.83376654 0.15300880 1.0
C C6 1 0.43316084 0.61425183 0.38425338 1.0
C C7 1 0.95629919 0.29024940 0.35280642 1.0
C C8 1 0.81315828 0.82498511 0.04787235 1.0
C C9 1 0.99166054 0.23763772 0.13514627 1.0
C C10 1 0.37744111 0.15066355 0.81061019 1.0
C C11 1 0.90204839 0.24322648 0.71517317 1.0
C C12 1 0.45261249 0.21291146 0.03366456 1.0
C C13 1 0.57216797 0.57924718 0.77818669 1.0
C C14 1 0.47715109 0.84162285 0.38541663 1.0
C C15 1 0.69348817 0.81230276 0.81427122 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | [
[
0.01330145,
0.51149465,
0.38465559
],
[
0.29751761,
0.16469419,
0.49885609
],
[
0.54954682,
0.91643492,
0.73413686
],
[
0.61548962,
0.93835744,
0.49291236
],
[
0.78647257,
0.47451051,
0.75968431
],
[
0.37602067,
0.83376654,
0.1530088
],
[
0.43465563,
0.61425183,
0.38425338
],
[
0.31324337,
0.2902494,
0.35280642
],
[
0.94030082,
0.82498511,
0.04787235
],
[
0.61887655,
0.23763772,
0.13514627
],
[
0.41616737,
0.15066355,
0.81061019
],
[
0.94364874,
0.24322648,
0.71517317
],
[
0.20603647,
0.21291146,
0.033664560000000066
],
[
0.2147341,
0.57924718,
0.77818669
],
[
0.25011161000000004,
0.84162285,
0.38541663
],
[
0.06691419,
0.81230276,
0.81427122
]
] | [
[
2.3865714708575405,
0,
0.5763553130568634
],
[
1.7960044392631882,
6.453873225539546,
-0.29917882095946874
],
[
0,
0,
6.70163
]
] | [
true,
true,
true
] |
C-28246-1719-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51090000
_cell_length_b 4.19399000
_cell_length_c 6.35941000
_cell_angle_alpha 117.61231000
_cell_angle_beta 80.60310000
_cell_angle_gamma 95.93895000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.51557535
_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 0.69037422 0.73344134 0.52646104 1
C C1 1 0.37540455 0.30060087 0.68437288 1
C C2 1 1.00604084 0.05913541 0.95117190 1
C C3 1 0.45522516 0.53631662 0.92981084 1
C C4 1 0.46873359 -0.06668666 1.02578551 1
C C5 1 0.16723279 0.94370913 0.67253635 1
C C6 1 0.92741426 0.46144511 0.04407344 1
C C7 1 0.50606544 0.35620280 0.49420784 1
C C8 1 0.40342499 0.00244069 0.28611454 1
C C9 1 -0.15275293 0.78168228 0.29681345 1
| -154.068579 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51090000
_cell_length_b 4.19399000
_cell_length_c 5.77131483
_cell_angle_alpha 102.47304045
_cell_angle_beta 96.01101926
_cell_angle_gamma 95.93895000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.51557535
_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 0.30962578 0.79301970 0.52646104 1.0
C C1 1 0.62459545 0.38377201 0.68437288 1.0
C C2 1 0.99395916 0.89203649 0.95117190 1.0
C C3 1 0.54477484 0.39349422 0.92981084 1.0
C C4 1 0.53126641 0.09247217 0.02578551 1.0
C C5 1 0.83276721 0.72882722 0.67253635 1.0
C C6 1 0.07258574 0.58262833 0.04407344 1.0
C C7 1 0.49393456 0.13800504 0.49420784 1.0
C C8 1 0.59657501 0.28367385 0.28611454 1.0
C C9 1 0.15275293 0.51513117 0.29681345 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.69037422,
0.73344134,
0.52646104
],
[
0.37540455,
0.30060087,
0.68437288
],
[
0.006040840000000047,
0.05913541,
0.9511719
],
[
0.45522516,
0.53631662,
0.92981084
],
[
0.46873359,
0.93331334,
0.025785509999999956
],
[
0.16723279,
0.94370913,
0.67253635
],
[
0.92741426,
0.46144511,
0.04407344
],
[
0.50606544,
0.3562028,
0.49420784
],
[
0.40342499,
0.00244069,
0.28611454
],
[
0.84724707,
0.78168228,
0.29681345
]
] | [
[
2.4772062252364755,
0,
0.40996112943747726
],
[
-0.11815364672821178,
3.71443267764754,
-1.9438574328095553
],
[
0,
0,
6.35941
]
] | [
true,
true,
true
] |
C-76026-3583-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26635000
_cell_length_b 3.68810000
_cell_length_c 4.70664000
_cell_angle_alpha 75.22915000
_cell_angle_beta 90.01106000
_cell_angle_gamma 63.58060000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.67495560
_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 1 0.70731449 -0.13402337 0.38716298 1
C C1 1 0.57767452 0.86622897 0.88711637 1
C C2 1 0.75842742 0.19589173 0.75191973 1
C C3 1 0.14139271 -0.00247499 1.01540032 1
C C4 1 1.01171408 0.99806100 0.51530900 1
C C5 1 0.96011592 0.66863978 0.14980227 1
C C6 1 0.19574877 0.19549135 0.25181269 1
C C7 1 0.52269338 0.66911622 0.64986454 1
| -154.134315 | 15 | 15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60585665
_cell_length_b 3.26635000
_cell_length_c 4.70664000
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.54574542
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.35022252
_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 0.78296089 0.93516068 0.43588133 1.0
C C1 1 0.78296089 0.06483932 0.93588133 1.0
C C2 1 0.11800334 0.21909020 0.80063808 1.0
C C3 1 0.71703911 0.43516068 0.06411867 1.0
C C4 1 0.71703911 0.56483932 0.56411867 1.0
C C5 1 0.88199666 0.78090980 0.19936192 1.0
C C6 1 0.11800334 0.78090980 0.30063808 1.0
C C7 1 0.88199666 0.21909020 0.69936192 1.0
C C8 1 0.28296089 0.43516068 0.43588133 1.0
C C9 1 0.28296089 0.56483931 0.93588133 1.0
C C10 1 0.61800334 0.71909021 0.80063808 1.0
C C11 1 0.21703911 0.93516069 0.06411867 1.0
C C12 1 0.21703911 0.06483932 0.56411867 1.0
C C13 1 0.38199666 0.28090980 0.19936192 1.0
C C14 1 0.61800334 0.28090980 0.30063808 1.0
C C15 1 0.38199666 0.71909021 0.69936192 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.70731449,
0.86597663,
0.38716298
],
[
0.57767452,
0.86622897,
0.88711637
],
[
0.75842742,
0.19589173,
0.75191973
],
[
0.14139271,
0.99752501,
0.015400319999999912
],
[
0.01171407999999996,
0.998061,
0.515309
],
[
0.96011592,
0.66863978,
0.14980227
],
[
0.19574877,
0.19549135,
0.25181269
],
[
0.52269338,
0.66911622,
0.64986454
]
] | [
[
3.2663499391447974,
0,
-0.0006305146920534254
],
[
1.6411589855555968,
3.1661528105846406,
0.9402952590314947
],
[
0,
0,
4.70664
]
] | [
true,
true,
true
] |
C-73629-2757-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39865000
_cell_length_b 3.39816000
_cell_length_c 4.78736000
_cell_angle_alpha 102.63246000
_cell_angle_beta 57.34730000
_cell_angle_gamma 93.87137000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.33904645
_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 1 0.67272561 0.25227596 0.31177588 1
C C1 1 0.41856610 -0.07584113 0.75706377 1
C C2 1 0.01877967 -0.13104907 0.10166314 1
C C3 1 0.76554460 0.54172255 0.54695297 1
C C4 1 0.77241659 0.28238474 0.76090250 1
C C5 1 0.66540714 0.51371352 0.09903609 1
C C6 1 0.19146113 0.73415463 0.31222265 1
C C7 1 0.24606946 0.06194061 0.54735000 1
| -154.326631 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64099021
_cell_length_b 4.96566574
_cell_length_c 4.11244741
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.90582455
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.67809930
_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 0.40483232 0.23989097 0.61778706 1.0
C C1 1 0.47332668 0.50000000 0.17249917 1.0
C C2 1 0.52667332 0.50000000 0.82750083 1.0
C C3 1 0.59516768 0.76010903 0.38221294 1.0
C C4 1 0.61536914 0.00000000 0.16866044 1.0
C C5 1 0.38463086 0.00000000 0.83133956 1.0
C C6 1 0.40483232 0.76010903 0.61778706 1.0
C C7 1 0.59516768 0.23989097 0.38221294 1.0
C C8 1 0.90483233 0.73989097 0.61778706 1.0
C C9 1 0.97332668 0.00000000 0.17249917 1.0
C C10 1 0.02667332 0.00000000 0.82750083 1.0
C C11 1 0.09516768 0.26010903 0.38221294 1.0
C C12 1 0.11536914 0.50000000 0.16866044 1.0
C C13 1 0.88463087 0.50000000 0.83133956 1.0
C C14 1 0.90483233 0.26010903 0.61778706 1.0
C C15 1 0.09516768 0.73989097 0.38221294 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.67272561,
0.25227596,
0.31177588
],
[
0.4185661,
0.92415887,
0.75706377
],
[
0.01877967,
0.86895093,
0.10166314
],
[
0.7655446,
0.54172255,
0.54695297
],
[
0.77241659,
0.28238474,
0.7609025
],
[
0.66540714,
0.51371352,
0.09903609
],
[
0.19146113,
0.73415463,
0.31222265
],
[
0.24606946,
0.06194061,
0.54735
]
] | [
[
2.8615154095614455,
0,
1.8337260927800514
],
[
0.20373760197174248,
3.309635804584577,
-0.7431643264814336
],
[
0,
0,
4.78736
]
] | [
true,
true,
true
] |
C-9622-7780-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45629000
_cell_length_b 3.66578000
_cell_length_c 6.90736000
_cell_angle_alpha 98.19146000
_cell_angle_beta 69.15119000
_cell_angle_gamma 70.40101000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.27727268
_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 1 0.64741208 0.80848858 0.83763387 1
C C1 1 0.33870542 0.99308754 0.55405635 1
C C2 1 0.66083516 0.50673305 0.97523563 1
C C3 1 0.62704590 0.24190144 0.64120268 1
C C4 1 0.35230874 0.69145801 0.69164143 1
C C5 1 0.32661884 0.70160719 0.21154171 1
C C6 1 0.37240231 0.25805833 0.88809430 1
C C7 1 0.67232845 0.79869275 0.31758593 1
| -154.286685 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90679473
_cell_length_b 2.45629000
_cell_length_c 6.45508590
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.30414568
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 104.55456651
_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 0.72093682 0.00000000 0.42700378 1.0
C C1 1 0.62863735 0.50000000 0.71058130 1.0
C C2 1 0.87136265 0.00000000 0.28941870 1.0
C C3 1 0.00423039 0.50000000 0.62343497 1.0
C C4 1 0.77906318 0.50000000 0.57299622 1.0
C C5 1 0.77437752 0.00000000 0.05309594 1.0
C C6 1 0.99576961 0.50000000 0.37656503 1.0
C C7 1 0.72562248 0.50000000 0.94690406 1.0
C C8 1 0.22093682 0.50000000 0.42700378 1.0
C C9 1 0.12863735 0.00000000 0.71058130 1.0
C C10 1 0.37136265 0.50000000 0.28941870 1.0
C C11 1 0.50423039 0.00000000 0.62343497 1.0
C C12 1 0.27906318 0.00000000 0.57299622 1.0
C C13 1 0.27437752 0.50000000 0.05309594 1.0
C C14 1 0.49576961 0.00000000 0.37656503 1.0
C C15 1 0.22562248 0.00000000 0.94690406 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.64741208,
0.80848858,
0.83763387
],
[
0.33870542,
0.99308754,
0.55405635
],
[
0.66083516,
0.50673305,
0.97523563
],
[
0.6270459,
0.24190144,
0.64120268
],
[
0.35230874,
0.69145801,
0.69164143
],
[
0.32661884,
0.70160719,
0.21154171
],
[
0.37240231,
0.25805833,
0.8880943
],
[
0.67232845,
0.79869275,
0.31758593
]
] | [
[
2.2954590656427425,
0,
0.8742014882500194
],
[
1.5146992039910823,
3.2970936157259727,
-0.5223054843363325
],
[
0,
0,
6.90736
]
] | [
true,
true,
true
] |
C-40108-9032-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52840000
_cell_length_b 4.56462000
_cell_length_c 8.24976000
_cell_angle_alpha 78.38853000
_cell_angle_beta 72.12281000
_cell_angle_gamma 73.82613000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 86.32759460
_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 0.70167756 0.56403683 0.58203683 1
C C1 1 0.44271558 0.28051176 0.98095001 1
C C2 1 0.99625666 0.04451445 0.54669879 1
C C3 1 1.10304038 0.19260899 0.36658497 1
C C4 1 0.67811612 0.11620240 0.82778476 1
C C5 1 -0.07705462 0.75884042 0.26409091 1
C C6 1 -0.15316631 0.76818602 0.83244338 1
C C7 1 0.31014858 0.63608154 0.93554145 1
C C8 1 0.91029631 0.52367040 0.39379451 1
C C9 1 0.06513978 0.72957258 0.63510210 1
C C10 1 0.77974219 0.24735892 0.66220107 1
C C11 1 0.07604001 0.80308677 0.08739295 1
C C12 1 0.74137714 0.09738316 0.27615028 1
C C13 1 -0.08764845 0.14904156 1.07773939 1
| -154.100575 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76792430
_cell_length_b 2.52840000
_cell_length_c 7.85143535
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.27610009
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C28
_cell_volume 172.65543633
_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 1 0.65224878 0.50000000 0.58203683 1.0
C C1 1 0.79401132 0.50000000 0.98095001 1.0
C C2 1 0.91200997 0.50000000 0.54669879 1.0
C C3 1 0.83796270 0.50000000 0.36658497 1.0
C C4 1 0.87616600 0.50000000 0.82778476 1.0
C C5 1 0.55484699 0.50000000 0.26409091 1.0
C C6 1 0.55017419 0.00000000 0.83244338 1.0
C C7 1 0.61622643 0.50000000 0.93554145 1.0
C C8 1 0.67243200 0.50000000 0.39379451 1.0
C C9 1 0.56948091 0.00000000 0.63510210 1.0
C C10 1 0.81058774 0.50000000 0.66220107 1.0
C C11 1 0.53272381 0.50000000 0.08739295 1.0
C C12 1 0.88557562 0.00000000 0.27615028 1.0
C C13 1 0.85974642 0.00000000 0.07773939 1.0
C C14 1 0.15224878 0.00000000 0.58203683 1.0
C C15 1 0.29401132 0.00000000 0.98095001 1.0
C C16 1 0.41200997 0.00000000 0.54669879 1.0
C C17 1 0.33796270 0.00000000 0.36658497 1.0
C C18 1 0.37616600 0.00000000 0.82778476 1.0
C C19 1 0.05484699 0.00000000 0.26409091 1.0
C C20 1 0.05017419 0.50000000 0.83244338 1.0
C C21 1 0.11622643 0.00000000 0.93554145 1.0
C C22 1 0.17243200 0.00000000 0.39379451 1.0
C C23 1 0.06948091 0.50000000 0.63510210 1.0
C C24 1 0.31058774 0.00000000 0.66220107 1.0
C C25 1 0.03272381 0.00000000 0.08739295 1.0
C C26 1 0.38557562 0.50000000 0.27615028 1.0
C C27 1 0.35974642 0.50000000 0.07773939 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.70167756,
0.56403683,
0.58203683
],
[
0.44271558,
0.28051176,
0.98095001
],
[
0.99625666,
0.04451445,
0.54669879
],
[
0.10304037999999993,
0.19260899,
0.36658497
],
[
0.67811612,
0.1162024,
0.82778476
],
[
0.92294538,
0.75884042,
0.26409091
],
[
0.84683369,
0.76818602,
0.83244338
],
[
0.31014858,
0.63608154,
0.93554145
],
[
0.91029631,
0.5236704,
0.39379451
],
[
0.06513978,
0.72957258,
0.6351021
],
[
0.77974219,
0.24735892,
0.66220107
],
[
0.07604001,
0.80308677,
0.08739295
],
[
0.74137714,
0.09738316,
0.27615028
],
[
0.91235155,
0.14904156,
0.07773939000000007
]
] | [
[
2.4063204792170128,
0,
0.776162554688646
],
[
1.0396545968796753,
4.348654040889517,
0.9187394060571421
],
[
0,
0,
8.24976
]
] | [
true,
true,
true
] |
C-106863-9358-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42634000
_cell_length_b 6.37641000
_cell_length_c 6.23632000
_cell_angle_alpha 38.35367000
_cell_angle_beta 78.68872000
_cell_angle_gamma 78.86866000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.58463492
_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 1 -0.20885244 0.37878358 0.85387107 1
C C1 1 0.30575365 0.51970639 0.68231517 1
C C2 1 0.00611668 0.89151087 0.92361866 1
C C3 1 0.45588339 0.84864117 0.06651711 1
C C4 1 0.77338562 0.04707546 0.22794412 1
C C5 1 0.65206405 0.04902679 0.46963094 1
C C6 1 0.33140413 0.85102288 0.30786526 1
C C7 1 1.10332411 1.00559008 0.61278968 1
| -154.239536 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.23038863
_cell_length_b 2.42634000
_cell_length_c 4.14520246
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.72503106
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 117.16979546
_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 0.75801350 0.50000000 0.42953859 1.0
C C1 1 0.74198650 0.00000000 0.57046141 1.0
C C2 1 0.04925094 0.00000000 0.94226588 1.0
C C3 1 0.09926532 0.50000000 0.89939619 1.0
C C4 1 0.77919596 0.50000000 0.09783047 1.0
C C5 1 0.90073468 0.50000000 0.10060381 1.0
C C6 1 0.72080404 0.00000000 0.90216953 1.0
C C7 1 0.95074906 0.00000000 0.05773412 1.0
C C8 1 0.25801350 0.00000000 0.42953859 1.0
C C9 1 0.24198650 0.50000000 0.57046141 1.0
C C10 1 0.54925094 0.50000000 0.94226588 1.0
C C11 1 0.59926532 0.00000000 0.89939619 1.0
C C12 1 0.27919596 0.00000000 0.09783047 1.0
C C13 1 0.40073468 0.00000000 0.10060381 1.0
C C14 1 0.22080404 0.50000000 0.90216953 1.0
C C15 1 0.45074906 0.50000000 0.05773412 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.79114756,
0.37878358,
0.85387107
],
[
0.30575365,
0.51970639,
0.68231517
],
[
0.00611668,
0.89151087,
0.92361866
],
[
0.45588339,
0.84864117,
0.06651711
],
[
0.77338562,
0.04707546,
0.22794412
],
[
0.65206405,
0.04902679,
0.46963094
],
[
0.33140413,
0.85102288,
0.30786526
],
[
0.10332410999999997,
0.005590079999999942,
0.61278968
]
] | [
[
2.379210924724678,
0,
0.47590037956566433
],
[
0.2552136306666623,
3.9484113419135305,
5.000351824209026
],
[
0,
0,
6.23632
]
] | [
true,
true,
true
] |
C-13694-2590-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45949000
_cell_length_b 6.67928000
_cell_length_c 4.54346000
_cell_angle_alpha 74.19177000
_cell_angle_beta 105.68733000
_cell_angle_gamma 90.00381000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.92180365
_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 -0.03294885 0.40258439 1.00522912 1
C C1 1 0.36574951 0.47503829 0.79971276 1
C C2 1 0.80149787 0.20128397 0.67475063 1
C C3 1 0.74802976 1.00686377 0.56993996 1
C C4 1 0.10202698 0.48484758 0.26977795 1
C C5 1 0.32380971 0.87893347 0.72098613 1
C C6 1 0.25608771 0.33790520 0.58076436 1
C C7 1 -0.01676830 0.16571996 0.04345612 1
C C8 1 0.51385740 0.83600287 0.09657031 1
C C9 1 0.09523963 0.71013044 0.25709342 1
C C10 1 0.55857593 0.04585520 0.19418184 1
C C11 1 1.27042406 0.69123557 0.60730619 1
| -154.244173 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74844678
_cell_length_b 2.45949000
_cell_length_c 6.67928000
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.43572206
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 137.84361455
_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 1 0.46705115 0.50000000 0.59741561 1.0
C C1 1 0.86429297 0.50000000 0.52496171 1.0
C C2 1 0.80181191 0.00000000 0.79871603 1.0
C C3 1 0.74940657 0.00000000 0.99313623 1.0
C C4 1 0.59932557 0.50000000 0.51515242 1.0
C C5 1 0.82492966 0.50000000 0.12106653 1.0
C C6 1 0.75481877 0.50000000 0.66209480 1.0
C C7 1 0.48616465 0.50000000 0.83428004 1.0
C C8 1 0.51272175 0.00000000 0.16399713 1.0
C C9 1 0.59298330 0.50000000 0.28986956 1.0
C C10 1 0.56152751 0.00000000 0.95414480 1.0
C C11 1 0.76808968 0.50000000 0.30876443 1.0
C C12 1 0.96705115 0.00000000 0.59741561 1.0
C C13 1 0.36429297 0.00000000 0.52496171 1.0
C C14 1 0.30181191 0.50000000 0.79871603 1.0
C C15 1 0.24940657 0.50000000 0.99313623 1.0
C C16 1 0.09932557 0.00000000 0.51515242 1.0
C C17 1 0.32492966 0.00000000 0.12106653 1.0
C C18 1 0.25481877 0.00000000 0.66209480 1.0
C C19 1 0.98616465 0.00000000 0.83428004 1.0
C C20 1 0.01272175 0.50000000 0.16399713 1.0
C C21 1 0.09298330 0.00000000 0.28986956 1.0
C C22 1 0.06152751 0.50000000 0.95414480 1.0
C C23 1 0.26808968 0.00000000 0.30876443 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.96705115,
0.40258439,
0.005229120000000087
],
[
0.36574951,
0.47503829,
0.79971276
],
[
0.80149787,
0.20128397,
0.67475063
],
[
0.74802976,
0.006863770000000047,
0.56993996
],
[
0.10202698,
0.48484758,
0.26977795
],
[
0.32380971,
0.87893347,
0.72098613
],
[
0.25608771,
0.3379052,
0.58076436
],
[
0.9832317,
0.16571996,
0.04345612
],
[
0.5138574,
0.83600287,
0.09657031
],
[
0.09523963,
0.71013044,
0.25709342
],
[
0.55857593,
0.0458552,
0.19418184
],
[
0.2704240600000001,
0.69123557,
0.60730619
]
] | [
[
2.3678778383260544,
0,
-0.6650154906950163
],
[
0.5105595472912118,
6.406349564452134,
1.8195591568052245
],
[
0,
0,
4.54346
]
] | [
true,
true,
true
] |
C-53818-5632-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26107000
_cell_length_b 3.63192000
_cell_length_c 4.23600000
_cell_angle_alpha 131.50134000
_cell_angle_beta 84.68907000
_cell_angle_gamma 104.52109000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.18688101
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.45326994 1.24101178 0.75419756 1
C C1 1 0.86800006 0.48775415 0.38301512 1
C C2 1 0.13684689 -0.07633161 0.43717628 1
C C3 1 0.08098288 0.03815937 0.17047863 1
C C4 1 0.71951732 0.67762420 0.80947446 1
C C5 1 0.50786542 0.12717511 0.02180325 1
| -154.194779 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97616107
_cell_length_b 4.24238535
_cell_length_c 3.63192000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.27515387
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.37475980
_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 0.50000000 0.65821152 0.00000000 1.0
C C1 1 0.10704372 0.67998536 0.38207519 1.0
C C2 1 0.50000000 0.34178848 0.00000000 1.0
C C3 1 0.39295628 0.17998536 0.61792481 1.0
C C4 1 0.39295628 0.82001464 0.61792481 1.0
C C5 1 0.10704372 0.32001464 0.38207519 1.0
C C6 1 0.00000000 0.15821152 0.00000000 1.0
C C7 1 0.60704372 0.17998536 0.38207519 1.0
C C8 1 0.00000000 0.84178848 0.00000000 1.0
C C9 1 0.89295628 0.67998536 0.61792481 1.0
C C10 1 0.89295628 0.32001464 0.61792481 1.0
C C11 1 0.60704372 0.82001464 0.38207519 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.45326994,
0.24101178,
0.75419756
],
[
0.86800006,
0.48775415,
0.38301512
],
[
0.13684689,
0.92366839,
0.43717628
],
[
0.08098288,
0.03815937,
0.17047863
],
[
0.71951732,
0.6776242,
0.80947446
],
[
0.50786542,
0.12717511,
0.02180325
]
] | [
[
3.2470704190209156,
0,
0.30184638281638765
],
[
-0.6908596951059529,
2.63089486764387,
-2.4066466220621705
],
[
0,
0,
4.236
]
] | [
true,
true,
true
] |
C-40126-7915-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48148000
_cell_length_b 3.68866000
_cell_length_c 4.21852000
_cell_angle_alpha 104.92542000
_cell_angle_beta 89.93906000
_cell_angle_gamma 109.63422000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98606509
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.58866356 0.32125104 0.70531000 1
C C1 1 0.81033648 0.76678531 0.91168993 1
C C2 1 1.13058092 0.40938419 0.20958443 1
C C3 1 0.55219989 0.25253976 0.34044236 1
C C4 1 0.33052697 0.80700549 0.13406243 1
C C5 1 0.01028253 0.16440661 0.83616793 1
| -154.310576 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94838049
_cell_length_b 2.48148000
_cell_length_c 4.21852000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.84771856
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.97218642
_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 0.98176817 0.50000000 0.31756618 1.0
C C1 1 0.75900103 0.50000000 0.11118625 1.0
C C2 1 0.93770159 0.00000000 0.81329175 1.0
C C3 1 0.01823183 0.50000000 0.68243382 1.0
C C4 1 0.74099897 0.00000000 0.88881375 1.0
C C5 1 0.06229841 0.00000000 0.18670825 1.0
C C6 1 0.48176817 0.00000000 0.31756618 1.0
C C7 1 0.25900103 0.00000000 0.11118625 1.0
C C8 1 0.43770159 0.50000000 0.81329175 1.0
C C9 1 0.51823183 0.00000000 0.68243382 1.0
C C10 1 0.24099897 0.50000000 0.88881375 1.0
C C11 1 0.56229841 0.50000000 0.18670825 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.58866356,
0.32125104,
0.70531
],
[
0.81033648,
0.76678531,
0.91168993
],
[
0.1305809200000001,
0.40938419,
0.20958443
],
[
0.55219989,
0.25253976,
0.34044236
],
[
0.33052697,
0.80700549,
0.13406243
],
[
0.01028253,
0.16440661,
0.83616793
]
] | [
[
2.4814785964096373,
0,
0.0026393106782651556
],
[
-1.2384321907449474,
3.3421385797585863,
-0.9500568499915819
],
[
0,
0,
4.21852
]
] | [
true,
true,
true
] |
C-106893-7976-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.40821000
_cell_length_b 6.24246000
_cell_length_c 6.69860000
_cell_angle_alpha 118.73857000
_cell_angle_beta 111.01860000
_cell_angle_gamma 90.27372000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 80.46657238
_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 0.21596967 0.28590747 0.16967954 1
C C1 1 0.55021181 0.88870661 0.00357411 1
C C2 1 0.77073913 0.65298866 0.21827281 1
C C3 1 0.70092424 1.08643893 0.65176060 1
C C4 1 0.25285098 0.53823582 0.20214003 1
C C5 1 0.46427529 0.30157357 0.41520272 1
C C6 1 0.80005462 0.90467111 0.24891020 1
C C7 1 0.56443110 0.13424390 0.01794419 1
C C8 1 0.45103388 0.05592370 0.40052732 1
C C9 1 0.69934856 0.53900576 0.65143108 1
C C10 1 0.31299007 0.65221908 0.76651080 1
C C11 1 0.31458745 0.10319289 0.76660130 1
| -154.181518 | 63 | 63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14103506
_cell_length_b 10.88218440
_cell_length_c 2.40821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 160.93555927
_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 1 0.42416822 0.61478639 0.75000000 1.0
C C1 1 0.20582136 0.00000000 0.25000000 1.0
C C2 1 0.21633098 0.77403035 0.25000000 1.0
C C3 1 0.78366902 0.77403035 0.75000000 1.0
C C4 1 0.28366902 0.72596965 0.75000000 1.0
C C5 1 0.79417864 0.00000000 0.75000000 1.0
C C6 1 0.07583178 0.88521361 0.25000000 1.0
C C7 1 0.57583178 0.61478639 0.25000000 1.0
C C8 1 0.92416822 0.88521361 0.75000000 1.0
C C9 1 0.55674330 0.00000000 0.75000000 1.0
C C10 1 0.44325670 0.00000000 0.25000000 1.0
C C11 1 0.71633098 0.72596965 0.25000000 1.0
C C12 1 0.92416822 0.11478639 0.75000000 1.0
C C13 1 0.70582136 0.50000000 0.25000000 1.0
C C14 1 0.71633098 0.27403035 0.25000000 1.0
C C15 1 0.28366902 0.27403035 0.75000000 1.0
C C16 1 0.78366902 0.22596965 0.75000000 1.0
C C17 1 0.29417864 0.50000000 0.75000000 1.0
C C18 1 0.57583178 0.38521361 0.25000000 1.0
C C19 1 0.07583179 0.11478639 0.25000000 1.0
C C20 1 0.42416821 0.38521361 0.75000000 1.0
C C21 1 0.05674330 0.50000000 0.75000000 1.0
C C22 1 0.94325670 0.50000000 0.25000000 1.0
C C23 1 0.21633098 0.22596965 0.25000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.21596967,
0.28590747,
0.16967954
],
[
0.55021181,
0.88870661,
0.00357411
],
[
0.77073913,
0.65298866,
0.21827281
],
[
0.70092424,
0.08643892999999991,
0.6517606
],
[
0.25285098,
0.53823582,
0.20214003
],
[
0.46427529,
0.30157357,
0.41520272
],
[
0.80005462,
0.90467111,
0.2489102
],
[
0.5644311,
0.1342439,
0.01794419
],
[
0.45103388,
0.0559237,
0.40052732
],
[
0.69934856,
0.53900576,
0.65143108
],
[
0.31299007,
0.65221908,
0.7665108
],
[
0.31458745,
0.10319289,
0.7666013
]
] | [
[
2.2479774354654545,
0,
-0.8637550889796011
],
[
-1.18521888441402,
5.343668512942876,
-3.001461289340787
],
[
0,
0,
6.6986
]
] | [
true,
true,
true
] |
C-126143-7642-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41051000
_cell_length_b 3.58558000
_cell_length_c 9.26091000
_cell_angle_alpha 82.61607000
_cell_angle_beta 67.09724000
_cell_angle_gamma 70.08635000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.32326371
_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 0.17207840 0.75935361 0.76446823 1
C C1 1 0.66722325 0.53080795 0.51080573 1
C C2 1 0.81846570 0.48168782 0.76048714 1
C C3 1 0.34567278 -0.09219563 0.59976023 1
C C4 1 0.55721422 0.19689667 1.02701382 1
C C5 1 0.90761484 0.26612995 0.10396927 1
C C6 1 0.59976633 0.40969367 0.26291229 1
C C7 1 0.15473351 0.33232429 0.58627602 1
C C8 1 0.84730010 0.12611790 0.85909948 1
C C9 1 -0.04695982 0.47208206 0.34008490 1
| -154.099735 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74245089
_cell_length_b 2.41051000
_cell_length_c 9.15817846
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.33162963
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 138.64821667
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.79898514 0.50000000 0.23553177 1.0
C C1 1 0.81154356 0.50000000 0.48919427 1.0
C C2 1 0.66214279 0.00000000 0.23951286 1.0
C C3 1 0.95556452 0.50000000 0.40023977 1.0
C C4 1 0.88648388 0.50000000 0.97298618 1.0
C C5 1 0.88262279 0.00000000 0.89603073 1.0
C C6 1 0.87493314 0.00000000 0.73708771 1.0
C C7 1 0.67456659 0.00000000 0.41372398 1.0
C C8 1 0.43505166 0.00000000 0.14090052 1.0
C C9 1 0.86754103 0.50000000 0.65991510 1.0
C C10 1 0.29898514 0.00000000 0.23553177 1.0
C C11 1 0.31154356 0.00000000 0.48919427 1.0
C C12 1 0.16214279 0.50000000 0.23951286 1.0
C C13 1 0.45556452 0.00000000 0.40023977 1.0
C C14 1 0.38648388 0.00000000 0.97298618 1.0
C C15 1 0.38262279 0.50000000 0.89603073 1.0
C C16 1 0.37493314 0.50000000 0.73708771 1.0
C C17 1 0.17456659 0.50000000 0.41372398 1.0
C C18 1 0.93505166 0.50000000 0.14090052 1.0
C C19 1 0.36754103 0.00000000 0.65991510 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.1720784,
0.75935361,
0.76446823
],
[
0.66722325,
0.53080795,
0.51080573
],
[
0.8184657,
0.48168782,
0.76048714
],
[
0.34567278,
0.90780437,
0.59976023
],
[
0.55721422,
0.19689667,
0.027013820000000077
],
[
0.90761484,
0.26612995,
0.10396927
],
[
0.59976633,
0.40969367,
0.26291229
],
[
0.15473351,
0.33232429,
0.58627602
],
[
0.8473001,
0.1261179,
0.85909948
],
[
0.95304018,
0.47208206,
0.3400849
]
] | [
[
2.2204814455318784,
0,
0.9380941371465122
],
[
1.1310969307910523,
3.371150867769037,
0.46080960959503753
],
[
0,
0,
9.26091
]
] | [
true,
true,
true
] |
C-73645-3621-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47374000
_cell_length_b 4.80378000
_cell_length_c 4.80370000
_cell_angle_alpha 61.94168000
_cell_angle_beta 104.93906000
_cell_angle_gamma 75.10256000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.61788287
_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 1 0.49792865 0.55497602 0.29208381 1
C C1 1 0.49880598 0.74172092 0.47938749 1
C C2 1 0.83223127 0.47142294 0.87562356 1
C C3 1 0.83125950 0.65859583 0.06245288 1
C C4 1 -0.50120130 1.24168581 -0.02053832 1
C C5 1 0.83236533 0.97144676 0.37573368 1
C C6 1 -0.16861500 1.15864229 0.56256092 1
C C7 1 0.49805136 0.05498265 0.79219548 1
| -154.520786 | 194 | 194 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47297281
_cell_length_b 2.47297281
_cell_length_c 4.11886748
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 21.81459401
_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 1 0.66666667 0.33333333 0.06299552 1.0
C C1 1 0.66666667 0.33333333 0.43700448 1.0
C C2 1 0.33333333 0.66666667 0.56299552 1.0
C C3 1 0.33333333 0.66666667 0.93700448 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.49792865,
0.55497602,
0.29208381
],
[
0.49880598,
0.74172092,
0.47938749
],
[
0.83223127,
0.47142294,
0.87562356
],
[
0.8312595,
0.65859583,
0.06245288
],
[
0.49879870000000004,
0.2416858099999999,
0.97946168
],
[
0.83236533,
0.97144676,
0.37573368
],
[
0.831385,
0.15864228999999996,
0.56256092
],
[
0.49805136,
0.05498265,
0.79219548
]
] | [
[
2.390128975184779,
0,
-0.6377092359235184
],
[
1.881075196758995,
3.7989831562255465,
2.259554241715098
],
[
0,
0,
4.8037
]
] | [
true,
true,
true
] |
C-13937-9715-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33961000
_cell_length_b 3.63444000
_cell_length_c 4.03057000
_cell_angle_alpha 68.30714000
_cell_angle_beta 81.20323000
_cell_angle_gamma 95.72560000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.26661463
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.35735011 0.57447261 0.79110168 1
C C1 1 0.66202090 0.84640297 0.48297693 1
C C2 1 0.85465716 0.63378512 0.29007379 1
C C3 1 0.66236711 0.22772355 0.48342737 1
C C4 1 1.16464996 0.78671562 0.98424841 1
C C5 1 0.35674146 0.19277224 0.79093663 1
| -154.135421 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33961000
_cell_length_b 3.63444000
_cell_length_c 4.03057000
_cell_angle_alpha 111.69286000
_cell_angle_beta 98.79677000
_cell_angle_gamma 95.72560000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.26661463
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.15233539 0.13596518 0.65406237 1.0
C C1 1 0.84766461 0.86403482 0.34593763 1.0
C C2 1 0.65502834 0.07665267 0.15303449 1.0
C C3 1 0.84731839 0.48271424 0.34638806 1.0
C C4 1 0.34497166 0.92334733 0.84696551 1.0
C C5 1 0.15268161 0.51728576 0.65361194 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.35735011,
0.57447261,
0.79110168
],
[
0.6620209,
0.84640297,
0.48297693
],
[
0.85465716,
0.63378512,
0.29007379
],
[
0.66236711,
0.22772355,
0.48342737
],
[
0.16464995999999998,
0.78671562,
0.98424841
],
[
0.35674146,
0.19277224,
0.79093663
]
] | [
[
3.300326181998435,
0,
0.5107269764909926
],
[
-0.574795377089806,
3.3277675075437787,
1.3434015795033356
],
[
0,
0,
4.03057
]
] | [
true,
true,
true
] |
C-145378-5350-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46946000
_cell_length_b 3.78391000
_cell_length_c 5.68728000
_cell_angle_alpha 89.99134000
_cell_angle_beta 64.05737000
_cell_angle_gamma 89.97912000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.78805854
_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 1 0.62255609 0.72345794 0.61516246 1
C C1 1 0.62232705 0.32263671 0.61522520 1
C C2 1 0.28416026 0.82914985 0.45551717 1
C C3 1 0.41188020 0.02301407 0.82254243 1
C C4 1 0.55341888 0.33627006 0.18111461 1
C C5 1 0.73549236 1.02281169 0.99550099 1
C C6 1 0.55373914 0.70892609 0.18100199 1
C C7 1 0.28395672 0.21665878 0.45559915 1
| -154.110006 | 25 | 25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46946000
_cell_length_b 3.78391000
_cell_length_c 5.11422089
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.78837640
_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 1 0.00000000 0.70041062 0.61516246 1.0
C C1 1 0.00000000 0.29958938 0.61516246 1.0
C C2 1 0.50000000 0.80610253 0.45551717 1.0
C C3 1 0.00000000 0.00000000 0.82254243 1.0
C C4 1 0.50000000 0.31322274 0.18111461 1.0
C C5 1 0.50000000 0.00000000 0.99550099 1.0
C C6 1 0.50000000 0.68677726 0.18111461 1.0
C C7 1 0.50000000 0.19389747 0.45551717 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.62255609,
0.72345794,
0.61516246
],
[
0.62232705,
0.32263671,
0.6152252
],
[
0.28416026,
0.82914985,
0.45551717
],
[
0.4118802,
0.02301407,
0.82254243
],
[
0.55341888,
0.33627006,
0.18111461
],
[
0.73549236,
0.02281168999999994,
0.99550099
],
[
0.55373914,
0.70892609,
0.18100199
],
[
0.28395672,
0.21665878,
0.45559915
]
] | [
[
2.2206187750735844,
0,
1.0803170587335436
],
[
0.0012552388088264916,
3.78390974857777,
0.0005719210167615944
],
[
0,
0,
5.68728
]
] | [
true,
true,
true
] |
C-56473-8976-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44617000
_cell_length_b 5.64223000
_cell_length_c 8.84582000
_cell_angle_alpha 116.23030000
_cell_angle_beta 97.60468000
_cell_angle_gamma 88.96805000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 108.44080881
_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 0.64619400 0.31573201 0.38252996 1
C C1 1 0.69129775 0.13577280 0.44911770 1
C C2 1 -0.02791800 0.26405913 1.01629082 1
C C3 1 0.19442825 -0.00576640 0.44382262 1
C C4 1 0.38837714 0.43517132 0.83958653 1
C C5 1 0.04367693 -0.14611086 0.11748968 1
C C6 1 0.24917530 0.87149489 0.56109569 1
C C7 1 0.52136016 0.94421868 0.07960629 1
C C8 1 0.82333526 0.67345083 0.71197832 1
C C9 1 0.77839830 0.82497024 0.62090385 1
C C10 1 0.47589040 0.12353316 0.01232185 1
C C11 1 0.10728402 0.75722002 0.24323196 1
C C12 1 0.91765467 0.38812269 0.89947296 1
C C13 1 0.05997091 0.50101062 0.21789141 1
C C14 1 1.12382362 0.40601775 0.34452997 1
C C15 1 0.34315220 0.58769392 0.74895348 1
| -154.07903 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44617000
_cell_length_b 5.64223000
_cell_length_c 8.12186460
_cell_angle_alpha 102.31695323
_cell_angle_beta 97.56333197
_cell_angle_gamma 91.03195000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 108.44080881
_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 0.93758308 0.53429483 0.34853816 1.0
C C1 1 0.89247933 0.28774788 0.28195043 1.0
C C2 1 0.61169508 0.84886109 0.71477730 1.0
C C3 1 0.38830492 0.15113891 0.28522270 1.0
C C4 1 0.19539994 0.19667757 0.89148159 1.0
C C5 1 0.54010015 0.33749224 0.61357844 1.0
C C6 1 0.33460178 0.91149198 0.16997244 1.0
C C7 1 0.06241692 0.46570517 0.65146184 1.0
C C8 1 0.76044182 0.56256529 0.01908980 1.0
C C9 1 0.80460006 0.80332243 0.10851841 1.0
C C10 1 0.10752067 0.71225212 0.71804957 1.0
C C11 1 0.47649306 0.11508084 0.48783617 1.0
C C12 1 0.66539822 0.08850802 0.83002756 1.0
C C13 1 0.52350694 0.88491916 0.51216383 1.0
C C14 1 0.45989985 0.66250776 0.38642156 1.0
C C15 1 0.23955818 0.43743471 0.98091020 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | [
[
0.646194,
0.31573201,
0.38252996
],
[
0.69129775,
0.1357728,
0.4491177
],
[
0.972082,
0.26405913,
0.01629082000000004
],
[
0.19442825,
0.9942336,
0.44382262
],
[
0.38837714,
0.43517132,
0.83958653
],
[
0.04367693,
0.8538891399999999,
0.11748968
],
[
0.2491753,
0.87149489,
0.56109569
],
[
0.52136016,
0.94421868,
0.07960629
],
[
0.82333526,
0.67345083,
0.71197832
],
[
0.7783983,
0.82497024,
0.62090385
],
[
0.4758904,
0.12353316,
0.01232185
],
[
0.10728402,
0.75722002,
0.24323196
],
[
0.91765467,
0.38812269,
0.89947296
],
[
0.05997091,
0.50101062,
0.21789141
],
[
0.12382362000000002,
0.40601775,
0.34452997
],
[
0.3431522,
0.58769392,
0.74895348
]
] | [
[
2.4246552843073,
0,
-0.3237196644948953
],
[
-0.23042724722170857,
5.055971847487176,
-2.4937544654706745
],
[
0,
0,
8.84582
]
] | [
true,
true,
true
] |
C-193932-9509-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60712000
_cell_length_b 3.60894000
_cell_length_c 8.52551000
_cell_angle_alpha 67.15227000
_cell_angle_beta 105.93660000
_cell_angle_gamma 124.49311000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 84.07672939
_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 0.37778059 0.33476625 0.78903196 1
C C1 1 0.86861612 0.50049697 0.57476937 1
C C2 1 0.95106820 0.65875503 0.00229294 1
C C3 1 0.48752474 0.01836133 0.21499135 1
C C4 1 0.74458294 0.12631941 0.07506145 1
C C5 1 0.60014663 0.74756416 0.86492908 1
C C6 1 0.79112111 0.41987257 0.28927311 1
C C7 1 0.28018517 0.56641867 0.36505212 1
C C8 1 0.67966178 0.69197776 0.63887404 1
C C9 1 0.32841961 0.77979549 0.50195863 1
C C10 1 0.41090617 0.93876442 -0.07090091 1
C C11 1 0.99873806 0.87159249 0.13948724 1
C C12 1 0.90199507 0.10455903 0.71506881 1
C C13 1 0.53458882 0.31189443 0.42946491 1
| -154.216988 | 15 | 15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36028667
_cell_length_b 6.38592192
_cell_length_c 7.86227187
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.66662943
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C28
_cell_volume 168.15349068
_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 1 0.05477723 0.79313758 0.46297970 1.0
C C1 1 0.83362540 0.06282128 0.67724228 1.0
C C2 1 0.50000000 0.81115651 0.25000000 1.0
C C3 1 0.94522277 0.79313758 0.03702030 1.0
C C4 1 0.83362540 0.93717872 0.17724228 1.0
C C5 1 0.19924670 0.15997309 0.38708257 1.0
C C6 1 0.55477723 0.70686242 0.96297970 1.0
C C7 1 0.19924670 0.84002691 0.88708257 1.0
C C8 1 0.80075330 0.84002691 0.61291743 1.0
C C9 1 0.00000000 0.68884349 0.75000000 1.0
C C10 1 0.16637460 0.93717872 0.32275772 1.0
C C11 1 0.80075330 0.15997309 0.11291743 1.0
C C12 1 0.44522277 0.70686242 0.53702030 1.0
C C13 1 0.16637460 0.06282128 0.82275772 1.0
C C14 1 0.55477723 0.29313758 0.46297970 1.0
C C15 1 0.33362540 0.56282128 0.67724228 1.0
C C16 1 0.00000000 0.31115651 0.25000000 1.0
C C17 1 0.44522277 0.29313758 0.03702030 1.0
C C18 1 0.33362540 0.43717872 0.17724228 1.0
C C19 1 0.69924670 0.65997309 0.38708257 1.0
C C20 1 0.05477723 0.20686242 0.96297970 1.0
C C21 1 0.69924670 0.34002691 0.88708257 1.0
C C22 1 0.30075330 0.34002691 0.61291743 1.0
C C23 1 0.50000000 0.18884349 0.75000000 1.0
C C24 1 0.66637460 0.43717872 0.32275772 1.0
C C25 1 0.30075330 0.65997309 0.11291743 1.0
C C26 1 0.94522277 0.20686242 0.53702030 1.0
C C27 1 0.66637460 0.56282128 0.82275772 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.37778059,
0.33476625,
0.78903196
],
[
0.86861612,
0.50049697,
0.57476937
],
[
0.9510682,
0.65875503,
0.00229294
],
[
0.48752474,
0.01836133,
0.21499135
],
[
0.74458294,
0.12631941,
0.07506145
],
[
0.60014663,
0.74756416,
0.86492908
],
[
0.79112111,
0.41987257,
0.28927311
],
[
0.28018517,
0.56641867,
0.36505212
],
[
0.67966178,
0.69197776,
0.63887404
],
[
0.32841961,
0.77979549,
0.50195863
],
[
0.41090617,
0.93876442,
0.92909909
],
[
0.99873806,
0.87159249,
0.13948724
],
[
0.90199507,
0.10455903,
0.71506881
],
[
0.53458882,
0.31189443,
0.42946491
]
] | [
[
3.4684843495609843,
0,
-0.9904196137246652
],
[
-1.7253217393859923,
2.8432542813771255,
1.4012915152218468
],
[
0,
0,
8.52551
]
] | [
true,
true,
true
] |
C-126140-1845-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27534000
_cell_length_b 5.42608000
_cell_length_c 5.81101000
_cell_angle_alpha 62.46910000
_cell_angle_beta 75.59424000
_cell_angle_gamma 58.49738000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 101.91755690
_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 0.92953585 -0.06366488 0.58739562 1
C C1 1 0.12777129 0.24202670 0.88777844 1
C C2 1 0.45523002 0.24280325 0.88862391 1
C C3 1 0.89101297 0.80340620 0.45297879 1
C C4 1 0.84257251 0.52272570 0.16982133 1
C C5 1 0.20457965 0.65755581 0.31483816 1
C C6 1 0.25838998 0.93502283 0.58750130 1
C C7 1 0.56364473 0.80255729 0.45212204 1
C C8 1 0.76041194 0.11090337 0.75278904 1
C C9 1 0.48285815 0.38653158 1.02701719 1
C C10 1 0.17662370 0.52063543 0.17286406 1
C C11 1 0.53598966 0.65800418 0.31461018 1
C C12 1 0.81432410 0.38707397 1.02668896 1
C C13 1 0.08927595 0.10959638 0.75288540 1
| -154.219539 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27534000
_cell_length_b 4.84529379
_cell_length_c 5.81101000
_cell_angle_alpha 107.34411545
_cell_angle_beta 104.40576000
_cell_angle_gamma 107.28935885
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 101.91755690
_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 0.66650068 0.58663063 0.41725511 1.0
C C1 1 0.16257366 0.28093905 0.71763793 1.0
C C2 1 0.83433838 0.28016250 0.71848340 1.0
C C3 1 0.83742634 0.71906095 0.28236207 1.0
C C4 1 0.16707344 0.00024005 0.99968082 1.0
C C5 1 0.67023619 0.86540994 0.14469765 1.0
C C6 1 0.33895884 0.58794292 0.41736079 1.0
C C7 1 0.16566162 0.71983750 0.28151660 1.0
C C8 1 0.66104116 0.41205708 0.58263921 1.0
C C9 1 0.66298192 0.13643417 0.85687668 1.0
C C10 1 0.83292656 0.99975995 0.00031918 1.0
C C11 1 0.33701808 0.86356583 0.14312332 1.0
C C12 1 0.32976381 0.13459006 0.85530235 1.0
C C13 1 0.33349932 0.41336937 0.58274489 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.92953585,
0.93633512,
0.58739562
],
[
0.12777129,
0.2420267,
0.88777844
],
[
0.45523002,
0.24280325,
0.88862391
],
[
0.89101297,
0.8034062,
0.45297879
],
[
0.84257251,
0.5227257,
0.16982133
],
[
0.20457965,
0.65755581,
0.31483816
],
[
0.25838998,
0.93502283,
0.5875013
],
[
0.56364473,
0.80255729,
0.45212204
],
[
0.76041194,
0.11090337,
0.75278904
],
[
0.48285815,
0.38653158,
0.027017190000000024
],
[
0.1766237,
0.52063543,
0.17286406
],
[
0.53598966,
0.65800418,
0.31461018
],
[
0.8143241,
0.38707397,
0.026688959999999984
],
[
0.08927595,
0.10959638,
0.7528854
]
] | [
[
4.140915423252218,
0,
1.0636501177886961
],
[
2.2831382414280474,
4.235464260071612,
2.508080229694591
],
[
0,
0,
5.81101
]
] | [
true,
true,
true
] |
C-34655-7081-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48438000
_cell_length_b 5.01249000
_cell_length_c 4.04871000
_cell_angle_alpha 113.83584000
_cell_angle_beta 101.03898000
_cell_angle_gamma 85.57526000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.26466089
_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 1 0.97833773 0.86983252 1.05641012 1
C C1 1 0.29811151 0.67931683 0.57136077 1
C C2 1 0.11476417 0.15324237 0.38708227 1
C C3 1 0.79835071 0.86992422 0.66674104 1
C C4 1 1.16740705 0.39508698 0.23906772 1
C C5 1 0.66717585 0.15365949 0.61853359 1
C C6 1 0.47811531 0.67952322 0.96123193 1
C C7 1 0.61496916 0.39551868 1.00855557 1
| -154.069998 | 15 | 15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04871000
_cell_length_b 9.16992035
_cell_length_c 2.48438000
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.03898000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.52932828
_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 0.19488039 0.54761356 0.33999351 1.0
C C1 1 0.80511961 0.45238644 0.66000649 1.0
C C2 1 0.88384762 0.18931849 0.47641995 1.0
C C3 1 0.80511961 0.54761356 0.16000649 1.0
C C4 1 0.61615238 0.31068151 0.52358005 1.0
C C5 1 0.11615238 0.18931849 0.02358005 1.0
C C6 1 0.19488039 0.45238644 0.83999351 1.0
C C7 1 0.38384762 0.31068151 0.97641995 1.0
C C8 1 0.69488039 0.04761356 0.33999351 1.0
C C9 1 0.30511961 0.95238644 0.66000649 1.0
C C10 1 0.38384762 0.68931849 0.47641995 1.0
C C11 1 0.30511961 0.04761356 0.16000649 1.0
C C12 1 0.11615238 0.81068151 0.52358005 1.0
C C13 1 0.61615238 0.68931849 0.02358005 1.0
C C14 1 0.69488039 0.95238644 0.83999351 1.0
C C15 1 0.88384762 0.81068151 0.97641995 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.97833773,
0.86983252,
0.05641012000000001
],
[
0.29811151,
0.67931683,
0.57136077
],
[
0.11476417,
0.15324237,
0.38708227
],
[
0.79835071,
0.86992422,
0.66674104
],
[
0.16740705,
0.39508698,
0.23906772
],
[
0.66717585,
0.15365949,
0.61853359
],
[
0.47811531,
0.67952322,
0.96123193
],
[
0.61496916,
0.39551868,
0.008555569999999957
]
] | [
[
2.4384118729393203,
0,
-0.47570108504033964
],
[
-0.0011724842326254414,
4.584959845201464,
-2.0256351703282816
],
[
0,
0,
4.04871
]
] | [
true,
true,
true
] |
C-53844-8150-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43201000
_cell_length_b 5.79004000
_cell_length_c 5.70108000
_cell_angle_alpha 66.93943000
_cell_angle_beta 101.11340000
_cell_angle_gamma 99.61189000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.10627550
_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 0.04933567 0.87439751 0.49554019 1
C C1 1 0.45068012 0.07470738 0.09568063 1
C C2 1 0.24610553 0.47426022 0.29542665 1
C C3 1 0.51643781 -0.06016784 0.36197259 1
C C4 1 0.84880582 0.27448960 0.69562020 1
C C5 1 0.31364441 0.33953827 0.56177984 1
C C6 1 0.71216108 0.53964411 0.16170449 1
C C7 1 0.91642035 0.13995318 0.96194819 1
C C8 1 0.64666316 0.67426487 0.89538607 1
C C9 1 0.11388414 0.73972281 0.76181325 1
| -154.448183 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42706028
_cell_length_b 2.42706028
_cell_length_c 8.48012082
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.26072543
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33333333 0.66666667 0.50041446 1.0
C C1 1 0.66666667 0.33333333 0.49958554 1.0
C C2 1 0.00000000 0.00000000 0.83374779 1.0
C C3 1 0.33333333 0.66666667 0.83291888 1.0
C C4 1 0.66666667 0.33333333 0.16708112 1.0
C C5 1 0.00000000 0.00000000 0.16625221 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.04933567,
0.87439751,
0.49554019
],
[
0.45068012,
0.07470738,
0.09568063
],
[
0.24610553,
0.47426022,
0.29542665
],
[
0.51643781,
0.93983216,
0.36197259
],
[
0.84880582,
0.2744896,
0.6956202
],
[
0.31364441,
0.33953827,
0.56177984
],
[
0.71216108,
0.53964411,
0.16170449
],
[
0.91642035,
0.13995318,
0.96194819
],
[
0.64666316,
0.67426487,
0.89538607
],
[
0.11388414,
0.73972281,
0.76181325
]
] | [
[
2.3864040030367577,
0,
-0.4687734787614793
],
[
-0.5397471330065186,
5.299952281875631,
2.2679819319942873
],
[
0,
0,
5.70108
]
] | [
true,
true,
true
] |
C-157685-398-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48301000
_cell_length_b 4.26565000
_cell_length_c 5.56596000
_cell_angle_alpha 104.91729000
_cell_angle_beta 89.98839000
_cell_angle_gamma 89.99146000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.96590857
_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 0.92300697 1.00765571 0.41088464 1
C C1 1 0.42317040 0.12724498 0.30008446 1
C C2 1 -0.07743779 0.22839989 0.67669767 1
C C3 1 0.92232756 0.54655271 0.05925103 1
C C4 1 0.42249701 0.49494944 0.42367565 1
C C5 1 0.92257611 0.17881063 0.93616154 1
C C6 1 0.42230875 0.66600284 0.94823551 1
C C7 1 0.42264405 1.03180790 1.01658289 1
C C8 1 0.42247476 0.44466450 0.68293965 1
C C9 1 -0.07752904 0.64182131 0.34302015 1
| -154.401891 | 11 | 11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26565000
_cell_length_b 2.48301000
_cell_length_c 5.56596000
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.91729000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.96591097
_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 0.32917356 0.25000000 0.76867544 1.0
C C1 1 0.20958429 0.75000000 0.87947562 1.0
C C2 1 0.10842938 0.25000000 0.50286240 1.0
C C3 1 0.79041571 0.25000000 0.12052438 1.0
C C4 1 0.84187984 0.75000000 0.75588442 1.0
C C5 1 0.15812016 0.25000000 0.24411558 1.0
C C6 1 0.67082644 0.75000000 0.23132456 1.0
C C7 1 0.30502138 0.75000000 0.16297718 1.0
C C8 1 0.89157062 0.75000000 0.49713760 1.0
C C9 1 0.69497862 0.25000000 0.83702282 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.92300697,
0.007655710000000093,
0.41088464
],
[
0.4231704,
0.12724498,
0.30008446
],
[
0.9225622099999999,
0.22839989,
0.67669767
],
[
0.92232756,
0.54655271,
0.05925103
],
[
0.42249701,
0.49494944,
0.42367565
],
[
0.92257611,
0.17881063,
0.93616154
],
[
0.42230875,
0.66600284,
0.94823551
],
[
0.42264405,
0.0318079,
0.016582890000000017
],
[
0.42247476,
0.4446645,
0.68293965
],
[
0.9224709600000001,
0.64182131,
0.34302015
]
] | [
[
2.4830099490237783,
0,
0.000503139081931139
],
[
0.0008583073463195535,
4.121890855574158,
-1.0980824015266977
],
[
0,
0,
5.56596
]
] | [
true,
true,
true
] |
C-107736-3593-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51110000
_cell_length_b 5.42175000
_cell_length_c 4.93270000
_cell_angle_alpha 55.00229000
_cell_angle_beta 59.45315000
_cell_angle_gamma 62.42451000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.95807486
_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 1 0.60499886 0.50231589 0.80601399 1
C C1 1 0.37146913 0.69885839 0.34078016 1
C C2 1 0.71200896 1.01896794 0.68114038 1
C C3 1 0.34525263 0.01901600 1.04745385 1
C C4 1 0.63003085 0.18222878 0.09939913 1
C C5 1 0.26407730 0.18232242 0.46587648 1
C C6 1 -0.03050757 0.50261632 0.43872966 1
C C7 1 0.00670154 0.69849956 0.70793226 1
| -154.243704 | 63 | 63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24811160
_cell_length_b 8.61653114
_cell_length_c 2.51110000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 91.91626904
_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 0.81642395 0.95095913 0.25000000 1.0
C C1 1 0.18357605 0.04904087 0.75000000 1.0
C C2 1 0.18297153 0.70928516 0.75000000 1.0
C C3 1 0.81702847 0.70928516 0.75000000 1.0
C C4 1 0.68297153 0.79071484 0.25000000 1.0
C C5 1 0.31702847 0.79071484 0.25000000 1.0
C C6 1 0.18357605 0.95095913 0.25000000 1.0
C C7 1 0.81642395 0.04904087 0.75000000 1.0
C C8 1 0.31642395 0.45095913 0.25000000 1.0
C C9 1 0.68357605 0.54904087 0.75000000 1.0
C C10 1 0.68297153 0.20928516 0.75000000 1.0
C C11 1 0.31702847 0.20928516 0.75000000 1.0
C C12 1 0.18297153 0.29071484 0.25000000 1.0
C C13 1 0.81702847 0.29071484 0.25000000 1.0
C C14 1 0.68357605 0.45095913 0.25000000 1.0
C C15 1 0.31642395 0.54904087 0.75000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.60499886,
0.50231589,
0.80601399
],
[
0.37146913,
0.69885839,
0.34078016
],
[
0.71200896,
0.018967940000000016,
0.68114038
],
[
0.34525263,
0.019016,
0.04745384999999991
],
[
0.63003085,
0.18222878,
0.09939913
],
[
0.2640773,
0.18232242,
0.46587648
],
[
0.96949243,
0.50261632,
0.43872966
],
[
0.00670154,
0.69849956,
0.70793226
]
] | [
[
2.162594136510297,
0,
1.2762483342716975
],
[
1.079154358323502,
4.308261976929609,
3.109610533741158
],
[
0,
0,
4.9327
]
] | [
true,
true,
true
] |
C-113036-345-60 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45665000
_cell_length_b 3.66048000
_cell_length_c 6.37685000
_cell_angle_alpha 75.03830000
_cell_angle_beta 90.03357000
_cell_angle_gamma 109.63901000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.94264086
_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 1 0.55791758 0.28273962 0.56239100 1
C C1 1 0.33491716 0.83481151 0.61527957 1
C C2 1 0.28482693 0.73045654 0.24144015 1
C C3 1 -0.16308778 0.83446521 0.13680757 1
C C4 1 0.55524950 0.27711225 0.81357098 1
C C5 1 0.78100599 0.72534171 0.76082417 1
C C6 1 -0.06568841 0.03288541 0.90010909 1
C C7 1 1.18112893 0.52728076 0.47687178 1
| -154.278885 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89509236
_cell_length_b 2.45665000
_cell_length_c 6.37685000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.89708778
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 103.88530860
_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 0.99852035 0.50000000 0.87441001 1.0
C C1 1 0.72248441 0.00000000 0.92729858 1.0
C C2 1 0.77466189 0.00000000 0.55345916 1.0
C C3 1 0.72533811 0.50000000 0.44654084 1.0
C C4 1 0.00147965 0.50000000 0.12558999 1.0
C C5 1 0.77751559 0.50000000 0.07270142 1.0
C C6 1 0.12344746 0.00000000 0.21212810 1.0
C C7 1 0.87655254 0.00000000 0.78787190 1.0
C C8 1 0.49852035 0.00000000 0.87441001 1.0
C C9 1 0.22248441 0.50000000 0.92729858 1.0
C C10 1 0.27466189 0.50000000 0.55345916 1.0
C C11 1 0.22533811 0.00000000 0.44654084 1.0
C C12 1 0.50147965 0.00000000 0.12558999 1.0
C C13 1 0.27751559 0.00000000 0.07270142 1.0
C C14 1 0.62344746 0.50000000 0.21212810 1.0
C C15 1 0.37655254 0.50000000 0.78787190 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.55791758,
0.28273962,
0.562391
],
[
0.33491716,
0.83481151,
0.61527957
],
[
0.28482693,
0.73045654,
0.24144015
],
[
0.83691222,
0.83446521,
0.13680757
],
[
0.5552495,
0.27711225,
0.81357098
],
[
0.78100599,
0.72534171,
0.76082417
],
[
0.93431159,
0.03288541,
0.90010909
],
[
0.18112893000000008,
0.52728076,
0.47687178
]
] | [
[
2.456649578331949,
0,
-0.0014393684226376186
],
[
-1.2297078251652682,
3.3156952919928195,
0.9450382139278599
],
[
0,
0,
6.37685
]
] | [
true,
true,
true
] |
C-170894-4901-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70147000
_cell_length_b 4.68645000
_cell_length_c 4.75737000
_cell_angle_alpha 67.73930000
_cell_angle_beta 71.84369000
_cell_angle_gamma 74.69948000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.23205595
_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 1 0.53482521 0.32314619 0.58541919 1
C C1 1 0.82363133 0.12940401 0.10215994 1
C C2 1 0.69441373 0.83159024 0.26461549 1
C C3 1 1.03794119 0.15256735 0.75671696 1
C C4 1 0.75040743 0.34766339 0.23899523 1
C C5 1 0.42753611 0.66921890 0.56162357 1
C C6 1 0.88067914 0.64493165 0.07710254 1
C C7 1 0.14577316 0.80760568 0.77951658 1
| -154.08834 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80289761
_cell_length_b 7.35485487
_cell_length_c 2.70147000
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.03576287
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 104.46441260
_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 0.91471058 0.00000000 0.16279313 1.0
C C1 1 0.76995204 0.66149928 0.96834000 1.0
C C2 1 0.50000000 0.09382017 0.00000000 1.0
C C3 1 0.08528942 0.00000000 0.83720687 1.0
C C4 1 0.73004796 0.83850072 0.03166000 1.0
C C5 1 0.73004796 0.16149928 0.03166000 1.0
C C6 1 0.50000000 0.90617983 0.00000000 1.0
C C7 1 0.76995204 0.33850072 0.96834000 1.0
C C8 1 0.41471058 0.50000000 0.16279313 1.0
C C9 1 0.26995204 0.16149928 0.96834000 1.0
C C10 1 0.00000000 0.59382017 0.00000000 1.0
C C11 1 0.58528942 0.50000000 0.83720687 1.0
C C12 1 0.23004796 0.33850072 0.03166000 1.0
C C13 1 0.23004796 0.66149928 0.03166000 1.0
C C14 1 0.00000000 0.40617983 0.00000000 1.0
C C15 1 0.26995204 0.83850072 0.96834000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.53482521,
0.32314619,
0.58541919
],
[
0.82363133,
0.12940401,
0.10215994
],
[
0.69441373,
0.83159024,
0.26461549
],
[
0.03794118999999996,
0.15256735,
0.75671696
],
[
0.75040743,
0.34766339,
0.23899523
],
[
0.42753611,
0.6692189,
0.56162357
],
[
0.88067914,
0.64493165,
0.07710254
],
[
0.14577316,
0.80760568,
0.77951658
]
] | [
[
2.5669636504505626,
0,
0.8418062592815057
],
[
0.7192707292344145,
4.2771105181707725,
1.7753278108336887
],
[
0,
0,
4.75737
]
] | [
true,
true,
true
] |
C-141022-7340-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48687000
_cell_length_b 4.30337000
_cell_length_c 4.30369000
_cell_angle_alpha 131.79284000
_cell_angle_beta 73.22065000
_cell_angle_gamma 106.76465000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.57777850
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.76176760 0.74412417 0.15683875 1
C C1 1 0.42866416 0.41081018 0.49015656 1
C C2 1 0.59544770 0.82759352 0.57362789 1
C C3 1 -0.07123185 0.16089469 0.24026170 1
C C4 1 0.26188009 0.49421814 0.90692417 1
C C5 1 0.09534351 1.07747601 0.82352094 1
| -154.541585 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51522783
_cell_length_b 3.51522783
_cell_length_c 3.51522783
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.43706113
_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 1 0.75000000 0.25000000 0.75000000 1.0
C C1 1 0.00000000 0.50000000 0.50000000 1.0
C C2 1 0.75000000 0.75000000 0.25000000 1.0
C C3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.25000000 0.25000000 0.25000000 1.0
C C5 1 0.50000000 0.50000000 0.00000000 1.0
C C6 1 0.25000000 0.75000000 0.75000000 1.0
C C7 1 0.50000000 0.00000000 0.50000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.7617676,
0.74412417,
0.15683875
],
[
0.42866416,
0.41081018,
0.49015656
],
[
0.5954477,
0.82759352,
0.57362789
],
[
0.92876815,
0.16089469,
0.2402617
],
[
0.26188009,
0.49421814,
0.90692417
],
[
0.09534351,
0.07747601000000004,
0.82352094
]
] | [
[
2.3809880416746902,
0,
0.717926418445598
],
[
-0.43171483005227473,
3.1792396847910247,
-2.8679349171595234
],
[
0,
0,
4.30369
]
] | [
true,
true,
true
] |
C-80146-3724-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43389000
_cell_length_b 5.38250000
_cell_length_c 4.97635000
_cell_angle_alpha 108.31001000
_cell_angle_beta 102.48044000
_cell_angle_gamma 101.46648000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.87405426
_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 1 0.54427887 0.98675750 1.00192024 1
C C1 1 0.54431631 0.48672695 0.50181934 1
C C2 1 1.04379854 0.40290005 0.58471552 1
C C3 1 1.04539584 0.23814718 0.75325253 1
C C4 1 0.54491010 0.15434218 0.83602308 1
C C5 1 0.54249934 0.65128614 0.33301947 1
C C6 1 1.04345370 0.90254126 1.08414709 1
C C7 1 0.04296400 0.73506264 0.25021503 1
| -154.453204 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42651475
_cell_length_b 2.42787064
_cell_length_c 3.03750622
_cell_angle_alpha 96.06771707
_cell_angle_beta 104.38684185
_cell_angle_gamma 119.81737100
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C2
_cell_volume 14.46851356
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.16699633 0.33357700 0.50061583 1.0
C C1 1 0.83300367 0.66642300 0.49938417 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.54427887,
0.9867575,
0.0019202400000000175
],
[
0.54431631,
0.48672695,
0.50181934
],
[
0.04379854000000005,
0.40290005,
0.58471552
],
[
0.045395840000000076,
0.23814718,
0.75325253
],
[
0.5449101,
0.15434218,
0.83602308
],
[
0.54249934,
0.65128614,
0.33301947
],
[
0.04345369999999993,
0.90254126,
0.08414709000000009
],
[
0.042964,
0.73506264,
0.25021503
]
] | [
[
2.376376789313993,
0,
-0.5259789799124281
],
[
-1.4701790692846861,
4.893929259146652,
-1.690957172936536
],
[
0,
0,
4.97635
]
] | [
true,
true,
true
] |
C-92148-9593-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48242000
_cell_length_b 3.74832000
_cell_length_c 3.84201000
_cell_angle_alpha 89.97740000
_cell_angle_beta 89.97612000
_cell_angle_gamma 89.99236000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.74953007
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.60196530 1.07146919 0.38090318 1
C C1 1 0.10198053 0.30734012 0.79132479 1
C C2 1 0.60188211 0.80376291 0.08591637 1
C C3 1 0.10186185 0.30719896 0.38076107 1
C C4 1 0.60203545 0.07168438 0.79148611 1
C C5 1 1.10188057 0.57513045 0.08581588 1
| -154.162374 | 51 | 51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48242000
_cell_length_b 3.74832000
_cell_length_c 3.84201000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.74953627
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.25000000 0.88206454 0.20529146 1.0
C C1 1 0.75000000 0.11793546 0.79470854 1.0
C C2 1 0.25000000 0.61435825 0.50000000 1.0
C C3 1 0.75000000 0.11793546 0.20529146 1.0
C C4 1 0.25000000 0.88206454 0.79470854 1.0
C C5 1 0.75000000 0.38564175 0.50000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.6019653,
0.07146918999999996,
0.38090318
],
[
0.10198053,
0.30734012,
0.79132479
],
[
0.60188211,
0.80376291,
0.08591637
],
[
0.10186185,
0.30719896,
0.38076107
],
[
0.60203545,
0.07168438,
0.79148611
],
[
0.10188057000000006,
0.57513045,
0.08581588
]
] | [
[
2.4824197843901286,
0,
0.0010346344597722418
],
[
0.000499196638423097,
3.748319675165009,
0.0014785038361158206
],
[
0,
0,
3.84201
]
] | [
true,
true,
true
] |
C-176689-6597-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43114000
_cell_length_b 3.89989000
_cell_length_c 4.72394000
_cell_angle_alpha 95.81408000
_cell_angle_beta 105.86617000
_cell_angle_gamma 90.84058000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.81856264
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.42371269 0.72711700 0.90352275 1
C C1 1 0.64359708 0.28014238 0.34652585 1
C C2 1 0.31058728 0.94707747 0.68009806 1
C C3 1 -0.02217672 0.61509424 1.01415921 1
C C4 1 0.08948648 0.39216515 0.23588938 1
C C5 1 0.75672249 0.06018192 0.56995054 1
| -154.44922 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42773369
_cell_length_b 2.42773369
_cell_length_c 8.38816500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.81536855
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.83441407 1.0
C C1 1 0.33333333 0.66666667 0.83225259 1.0
C C2 1 0.66666667 0.33333333 0.16774741 1.0
C C3 1 0.00000000 0.00000000 0.16558593 1.0
C C4 1 0.33333333 0.66666667 0.50108074 1.0
C C5 1 0.66666667 0.33333333 0.49891926 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.42371269,
0.727117,
0.90352275
],
[
0.64359708,
0.28014238,
0.34652585
],
[
0.31058728,
0.94707747,
0.68009806
],
[
0.97782328,
0.61509424,
0.014159210000000089
],
[
0.08948648,
0.39216515,
0.23588938
],
[
0.75672249,
0.06018192,
0.56995054
]
] | [
[
2.3385206156151734,
0,
-0.6646525633312715
],
[
-0.17176296087271428,
3.8760244578872878,
-0.39506189291273525
],
[
0,
0,
4.72394
]
] | [
true,
true,
true
] |
C-80174-5232-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47300000
_cell_length_b 7.82619000
_cell_length_c 5.74053000
_cell_angle_alpha 54.33115000
_cell_angle_beta 64.47547000
_cell_angle_gamma 89.95566000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 76.54924368
_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 0.52871398 0.43101283 0.63926303 1
C C1 1 0.61115381 0.42281762 1.05674773 1
C C2 1 0.92282095 0.10720840 0.74428088 1
C C3 1 0.56266138 0.74591873 0.10455630 1
C C4 1 -0.04252549 0.42247022 0.21023959 1
C C5 1 0.95808629 0.92229440 0.70976872 1
C C6 1 0.61165264 0.92248765 0.55639638 1
C C7 1 0.87529024 -0.06978774 0.29241960 1
C C8 1 0.92324773 0.60724530 0.24450362 1
C C9 1 0.56174565 0.24592954 0.60484295 1
C C10 1 0.52887408 0.93081189 0.13881802 1
C C11 1 -0.12482266 0.43057155 0.79279609 1
| -154.252008 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97671046
_cell_length_b 2.47300000
_cell_length_c 5.18025940
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.20935919
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 76.54927648
_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 0.99570998 0.50000000 0.28121679 1.0
C C1 1 0.00396970 0.00000000 0.87194499 1.0
C C2 1 0.31939549 0.00000000 0.49955058 1.0
C C3 1 0.18060451 0.50000000 0.50044942 1.0
C C4 1 0.00429002 0.50000000 0.71878321 1.0
C C5 1 0.99603030 0.00000000 0.12805501 1.0
C C6 1 0.49570998 0.00000000 0.28121679 1.0
C C7 1 0.50396970 0.50000000 0.87194499 1.0
C C8 1 0.81939549 0.50000000 0.49955058 1.0
C C9 1 0.68060451 0.00000000 0.50044942 1.0
C C10 1 0.50429002 0.00000000 0.71878321 1.0
C C11 1 0.49603030 0.50000000 0.12805501 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.52871398,
0.43101283,
0.63926303
],
[
0.61115381,
0.42281762,
0.05674773000000011
],
[
0.92282095,
0.1072084,
0.74428088
],
[
0.56266138,
0.74591873,
0.1045563
],
[
0.95747451,
0.42247022,
0.21023959
],
[
0.95808629,
0.9222944,
0.70976872
],
[
0.61165264,
0.92248765,
0.55639638
],
[
0.87529024,
0.93021226,
0.2924196
],
[
0.92324773,
0.6072453,
0.24450362
],
[
0.56174565,
0.24592954,
0.60484295
],
[
0.52887408,
0.93081189,
0.13881802
],
[
0.87517734,
0.43057155,
0.79279609
]
] | [
[
2.2316373941353334,
0,
1.065609469316437
],
[
-2.172340395047715,
5.975376616863616,
4.563448412197016
],
[
0,
0,
5.74053
]
] | [
true,
true,
true
] |
C-53830-4868-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45424000
_cell_length_b 3.95528000
_cell_length_c 10.53631000
_cell_angle_alpha 85.51052000
_cell_angle_beta 83.46290000
_cell_angle_gamma 57.58884000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 85.76606479
_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 0.28706066 0.36393232 0.14812533 1
C C1 1 0.65159817 0.64887350 0.90161087 1
C C2 1 0.49190536 0.11182713 0.26808188 1
C C3 1 0.64339658 -0.00374472 0.68090998 1
C C4 1 0.44289299 0.61511631 0.39545695 1
C C5 1 0.38852201 0.36543456 0.90092039 1
C C6 1 0.27430071 0.96849676 0.47859199 1
C C7 1 0.54421004 0.61722527 0.14826511 1
C C8 1 0.55721527 0.01134415 0.81778797 1
C C9 1 1.23705044 0.85345859 0.26832091 1
C C10 1 0.34003483 -0.13058586 0.02831721 1
C C11 1 0.18986313 0.98103270 0.61552281 1
C C12 1 0.18006678 0.33110029 0.39490347 1
C C13 1 0.59475834 0.12728940 0.02805742 1
| -154.070326 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45424000
_cell_length_b 3.35582756
_cell_length_c 10.53631000
_cell_angle_alpha 90.51557524
_cell_angle_beta 96.53710000
_cell_angle_gamma 95.71620813
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 85.76606479
_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 0.25522117 0.62664648 0.99993011 1.0
C C1 1 0.60574248 0.34170530 0.75341565 1.0
C C2 1 0.30248166 0.87875167 0.11988666 1.0
C C3 1 0.26656229 0.99432352 0.53271476 1.0
C C4 1 0.84820485 0.37546249 0.24726173 1.0
C C5 1 0.15179515 0.62453751 0.75273827 1.0
C C6 1 0.66341668 0.02208204 0.33039677 1.0
C C7 1 0.74477883 0.37335352 0.00006989 1.0
C C8 1 0.33658332 0.97791796 0.66960323 1.0
C C9 1 0.81570512 0.13712020 0.12012569 1.0
C C10 1 0.69751834 0.12124833 0.88011334 1.0
C C11 1 0.73343771 0.00567648 0.46728524 1.0
C C12 1 0.39425752 0.65829470 0.24658435 1.0
C C13 1 0.18429488 0.86287980 0.87987431 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.28706066,
0.36393232,
0.14812533
],
[
0.65159817,
0.6488735,
0.90161087
],
[
0.49190536,
0.11182713,
0.26808188
],
[
0.64339658,
0.99625528,
0.68090998
],
[
0.44289299,
0.61511631,
0.39545695
],
[
0.38852201,
0.36543456,
0.90092039
],
[
0.27430071,
0.96849676,
0.47859199
],
[
0.54421004,
0.61722527,
0.14826511
],
[
0.55721527,
0.01134415,
0.81778797
],
[
0.23705043999999997,
0.85345859,
0.26832091
],
[
0.34003483,
0.86941414,
0.02831721
],
[
0.18986313,
0.9810327,
0.61552281
],
[
0.18006678,
0.33110029,
0.39490347
],
[
0.59475834,
0.1272894,
0.02805742
]
] | [
[
2.4382833815888385,
0,
0.279406744134242
],
[
2.0983911400867963,
3.338433771887278,
0.30960370205751986
],
[
0,
0,
10.53631
]
] | [
true,
true,
true
] |
C-57152-1382-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47383000
_cell_length_b 7.25034000
_cell_length_c 5.43449000
_cell_angle_alpha 104.76644000
_cell_angle_beta 90.31020000
_cell_angle_gamma 97.73241000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 93.31706657
_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 0.78031368 0.34550396 0.10244129 1
C C1 1 1.14684603 0.87579818 0.82423837 1
C C2 1 -0.19618723 0.42439812 0.87212450 1
C C3 1 0.40317728 0.64046246 0.21675176 1
C C4 1 0.11942117 0.98108374 0.42082496 1
C C5 1 0.67920542 0.99659706 -0.16434773 1
C C6 1 0.95456212 0.74833795 0.34400312 1
C C7 1 0.70120663 0.13371235 0.09360727 1
C C8 1 0.27042692 0.30928577 0.45354033 1
C C9 1 0.76068651 0.28840285 0.60595392 1
C C10 1 0.19091875 0.11397502 0.24525105 1
C C11 1 0.35784264 0.67565823 0.74156027 1
C C12 1 0.89637384 0.71286287 0.60821548 1
C C13 1 0.35197768 0.55263177 0.91741638 1
C C14 1 0.31691037 0.42938900 0.25468389 1
C C15 1 0.67251700 0.06269747 0.58674684 1
| -154.070284 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47383000
_cell_length_b 5.43449000
_cell_length_c 7.25034000
_cell_angle_alpha 104.76644000
_cell_angle_beta 97.73241000
_cell_angle_gamma 90.31020000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 93.31706657
_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 0.21968632 0.89755871 0.65449604 1.0
C C1 1 0.85315397 0.17576163 0.12420182 1.0
C C2 1 0.19618723 0.12787550 0.57560188 1.0
C C3 1 0.59682272 0.78324824 0.35953754 1.0
C C4 1 0.88057883 0.57917504 0.01891626 1.0
C C5 1 0.32079458 0.16434773 0.00340294 1.0
C C6 1 0.04543788 0.65599688 0.25166205 1.0
C C7 1 0.29879337 0.90639273 0.86628765 1.0
C C8 1 0.72957308 0.54645967 0.69071423 1.0
C C9 1 0.23931349 0.39404608 0.71159715 1.0
C C10 1 0.80908125 0.75474895 0.88602498 1.0
C C11 1 0.64215736 0.25843973 0.32434177 1.0
C C12 1 0.10362616 0.39178452 0.28713713 1.0
C C13 1 0.64802232 0.08258362 0.44736823 1.0
C C14 1 0.68308963 0.74531611 0.57061100 1.0
C C15 1 0.32748300 0.41325316 0.93730253 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | [
[
0.78031368,
0.34550396,
0.10244129
],
[
0.14684603000000007,
0.87579818,
0.82423837
],
[
0.80381277,
0.42439812,
0.8721245
],
[
0.40317728,
0.64046246,
0.21675176
],
[
0.11942117,
0.98108374,
0.42082496
],
[
0.67920542,
0.99659706,
0.83565227
],
[
0.95456212,
0.74833795,
0.34400312
],
[
0.70120663,
0.13371235,
0.09360727
],
[
0.27042692,
0.30928577,
0.45354033
],
[
0.76068651,
0.28840285,
0.60595392
],
[
0.19091875,
0.11397502,
0.24525105
],
[
0.35784264,
0.67565823,
0.74156027
],
[
0.89637384,
0.71286287,
0.60821548
],
[
0.35197768,
0.55263177,
0.91741638
],
[
0.31691037,
0.429389,
0.25468389
],
[
0.672517,
0.06269747,
0.58674684
]
] | [
[
2.4737937442313,
0,
-0.013393278242677865
],
[
-0.9855287842430878,
6.941267755470808,
-1.8479624124666563
],
[
0,
0,
5.43449
]
] | [
true,
true,
true
] |
C-176683-1873-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46362000
_cell_length_b 3.39330000
_cell_length_c 5.28604000
_cell_angle_alpha 86.64710000
_cell_angle_beta 89.97263000
_cell_angle_gamma 68.72739000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.09862581
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.19656406 0.78779216 0.52300181 1
C C1 1 0.96819436 0.24119205 0.45190757 1
C C2 1 0.37526973 0.42799868 0.32521602 1
C C3 1 0.34153268 0.49583635 0.05017755 1
C C4 1 0.79055310 0.59927498 0.64828123 1
C C5 1 -0.17583114 0.53016428 0.92346002 1
| -154.165262 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32419362
_cell_length_b 2.46362000
_cell_length_c 5.28604000
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.58768283
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.19726361
_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 0.11418485 0.50000000 0.53554712 1.0
C C1 1 0.38581515 0.00000000 0.46445288 1.0
C C2 1 0.29408159 0.50000000 0.33776133 1.0
C C3 1 0.26016275 0.50000000 0.06272286 1.0
C C4 1 0.20591841 0.00000000 0.66223867 1.0
C C5 1 0.23983725 0.00000000 0.93727714 1.0
C C6 1 0.61418485 0.00000000 0.53554712 1.0
C C7 1 0.88581515 0.50000000 0.46445288 1.0
C C8 1 0.79408159 0.00000000 0.33776133 1.0
C C9 1 0.76016276 0.00000000 0.06272286 1.0
C C10 1 0.70591841 0.50000000 0.66223867 1.0
C C11 1 0.73983724 0.50000000 0.93727714 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.19656406000000004,
0.78779216,
0.52300181
],
[
0.96819436,
0.24119205,
0.45190757
],
[
0.37526973,
0.42799868,
0.32521602
],
[
0.34153268,
0.49583635,
0.05017755
],
[
0.7905531,
0.59927498,
0.64828123
],
[
0.82416886,
0.53016428,
0.92346002
]
] | [
[
2.463619718908284,
0,
0.001176862893018736
],
[
1.2310142513373203,
3.155899642194079,
0.19845969717729278
],
[
0,
0,
5.28604
]
] | [
true,
true,
true
] |
C-113041-727-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44783000
_cell_length_b 5.87586000
_cell_length_c 6.13235000
_cell_angle_alpha 87.92024000
_cell_angle_beta 89.91002000
_cell_angle_gamma 114.58210000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 80.14181343
_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 1.16543967 0.64887101 0.11987356 1
C C1 1 -0.01337487 -0.02714722 0.90435298 1
C C2 1 0.46920354 0.95055234 0.43588560 1
C C3 1 -0.07883133 0.40265504 0.17904048 1
C C4 1 0.21446784 0.69598046 0.53049485 1
C C5 1 1.29875582 0.28019346 0.25835392 1
C C6 1 0.59498366 0.57603059 0.56156687 1
C C7 1 0.33020708 0.31174120 0.53239223 1
C C8 1 0.82151901 0.80543589 0.10418497 1
C C9 1 0.68681718 0.16827019 0.59626337 1
C C10 1 0.56569739 1.05133317 0.81805600 1
C C11 1 0.01383892 0.99453995 0.29581097 1
| -154.214369 | 6 | 6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34330913
_cell_length_b 2.44783000
_cell_length_c 6.13235000
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.32840262
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 80.14192621
_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 0.35112899 0.50000000 0.11987356 1.0
C C1 1 0.02714722 0.00000000 0.90435298 1.0
C C2 1 0.04944766 0.50000000 0.43588560 1.0
C C3 1 0.59734496 0.50000000 0.17904048 1.0
C C4 1 0.30401954 0.50000000 0.53049485 1.0
C C5 1 0.71980654 0.00000000 0.25835392 1.0
C C6 1 0.42396941 0.00000000 0.56156687 1.0
C C7 1 0.68825880 0.00000000 0.53239223 1.0
C C8 1 0.19456411 0.00000000 0.10418497 1.0
C C9 1 0.83172981 0.50000000 0.59626337 1.0
C C10 1 0.94866683 0.50000000 0.81805600 1.0
C C11 1 0.00546005 0.00000000 0.29581097 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.16543967000000004,
0.64887101,
0.11987356
],
[
0.98662513,
0.97285278,
0.90435298
],
[
0.46920354,
0.95055234,
0.4358856
],
[
0.92116867,
0.40265504,
0.17904048
],
[
0.21446784,
0.69598046,
0.53049485
],
[
0.29875582,
0.28019346,
0.25835392
],
[
0.59498366,
0.57603059,
0.56156687
],
[
0.33020708,
0.3117412,
0.53239223
],
[
0.82151901,
0.80543589,
0.10418497
],
[
0.68681718,
0.16827019,
0.59626337
],
[
0.56569739,
0.05133316999999993,
0.818056
],
[
0.01383892,
0.99453995,
0.29581097
]
] | [
[
2.4478269814534266,
0,
0.0038441863386013673
],
[
-2.444676346580286,
5.3388966487006435,
0.21323900807287793
],
[
0,
0,
6.13235
]
] | [
true,
true,
true
] |
C-136233-1177-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48125000
_cell_length_b 3.68927000
_cell_length_c 4.21577000
_cell_angle_alpha 104.76561000
_cell_angle_beta 90.01122000
_cell_angle_gamma 109.64832000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98728394
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.07406979 0.57826002 0.82851920 1
C C1 1 0.39489174 0.21887979 0.12640121 1
C C2 1 -0.12424387 0.18057331 0.90400856 1
C C3 1 0.65241076 0.73536383 0.69770461 1
C C4 1 0.19773703 0.82079805 0.20142076 1
C C5 1 0.61949196 0.66434600 0.33257095 1
| -154.309282 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94891874
_cell_length_b 2.48125000
_cell_length_c 4.21577000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.70548139
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.97456923
_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 0.06183362 0.00000000 0.18645078 1.0
C C1 1 0.24152374 0.50000000 0.88856877 1.0
C C2 1 0.25847626 0.00000000 0.11143123 1.0
C C3 1 0.98328171 0.50000000 0.31726537 1.0
C C4 1 0.93816638 0.00000000 0.81354922 1.0
C C5 1 0.01671829 0.50000000 0.68273463 1.0
C C6 1 0.56183362 0.50000000 0.18645078 1.0
C C7 1 0.74152374 0.00000000 0.88856877 1.0
C C8 1 0.75847626 0.50000000 0.11143123 1.0
C C9 1 0.48328171 0.00000000 0.31726537 1.0
C C10 1 0.43816638 0.50000000 0.81354922 1.0
C C11 1 0.51671829 0.00000000 0.68273463 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.07406979,
0.57826002,
0.8285192
],
[
0.39489174,
0.21887979,
0.12640121
],
[
0.87575613,
0.18057331,
0.90400856
],
[
0.65241076,
0.73536383,
0.69770461
],
[
0.19773703,
0.82079805,
0.20142076
],
[
0.61949196,
0.664346,
0.33257095
]
] | [
[
2.4812499524247618,
0,
-0.00048589311566495254
],
[
-1.2406861673552676,
3.3447433945281,
-0.9402672980562173
],
[
0,
0,
4.21577
]
] | [
true,
true,
true
] |
C-73665-9416-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23976000
_cell_length_b 3.58937000
_cell_length_c 4.38619000
_cell_angle_alpha 92.13908000
_cell_angle_beta 65.56862000
_cell_angle_gamma 72.67619000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.01805453
_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 1 0.50996599 0.05194585 0.09868163 1
C C1 1 0.69705450 0.33921315 0.63028651 1
C C2 1 0.19416866 -0.18825466 0.65199632 1
C C3 1 0.82502352 0.04987998 0.78976003 1
C C4 1 0.51065186 0.80896226 0.34355101 1
C C5 1 0.82698754 0.49663277 0.33692782 1
C C6 1 0.19205313 0.36488441 1.10653622 1
C C7 1 0.32110440 0.52606464 0.81489726 1
| -154.155313 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58937000
_cell_length_b 4.23976000
_cell_length_c 4.38619000
_cell_angle_alpha 114.43138000
_cell_angle_beta 92.13908000
_cell_angle_gamma 107.32381000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.01805453
_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 1 0.62149179 0.00034294 0.87756531 1.0
C C1 1 0.90875909 0.81325443 0.40917019 1.0
C C2 1 0.38129129 0.31614027 0.43088000 1.0
C C3 1 0.61870871 0.68385973 0.56912000 1.0
C C4 1 0.37850821 0.99965706 0.12243469 1.0
C C5 1 0.06617871 0.68332138 0.11581150 1.0
C C6 1 0.93382129 0.31667862 0.88418850 1.0
C C7 1 0.09124091 0.18674557 0.59082981 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.50996599,
0.05194585,
0.09868163
],
[
0.6970545,
0.33921315,
0.63028651
],
[
0.19416866,
0.81174534,
0.65199632
],
[
0.82502352,
0.04987998,
0.78976003
],
[
0.51065186,
0.80896226,
0.34355101
],
[
0.82698754,
0.49663277,
0.33692782
],
[
0.19205313,
0.36488441,
0.10653621999999996
],
[
0.3211044,
0.52606464,
0.81489726
]
] | [
[
3.860120329536426,
0,
1.7535780276621853
],
[
1.2347912883704677,
3.367627998858439,
-0.13397437206087945
],
[
0,
0,
4.38619
]
] | [
true,
true,
true
] |
C-193946-2107-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48111000
_cell_length_b 3.68834000
_cell_length_c 4.21679000
_cell_angle_alpha 75.16079000
_cell_angle_beta 89.99994000
_cell_angle_gamma 70.36817000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97604357
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.63673690 0.92624129 1.04052984 1
C C1 1 0.38053993 0.44165218 0.46932454 1
C C2 1 0.86109071 0.48066049 0.24693508 1
C C3 1 0.60485598 -0.00408188 0.67560671 1
C C4 1 0.18283142 0.83965570 0.54451004 1
C C5 1 0.05814246 0.08352191 0.17122929 1
| -154.308808 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94788115
_cell_length_b 2.48111000
_cell_length_c 4.21679000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.77813386
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.95209298
_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 0.01594046 0.00000000 0.18246156 1.0
C C1 1 0.25823502 0.50000000 0.61125626 1.0
C C2 1 0.24176498 0.00000000 0.38874374 1.0
C C3 1 0.98405954 0.00000000 0.81753844 1.0
C C4 1 0.05923325 0.50000000 0.68644176 1.0
C C5 1 0.44076675 0.00000000 0.31355824 1.0
C C6 1 0.51594046 0.50000000 0.18246156 1.0
C C7 1 0.75823501 0.00000000 0.61125626 1.0
C C8 1 0.74176499 0.50000000 0.38874374 1.0
C C9 1 0.48405954 0.50000000 0.81753844 1.0
C C10 1 0.55923326 0.00000000 0.68644176 1.0
C C11 1 0.94076674 0.50000000 0.31355824 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.6367369,
0.92624129,
0.04052984000000004
],
[
0.38053993,
0.44165218,
0.46932454
],
[
0.86109071,
0.48066049,
0.24693508
],
[
0.60485598,
0.99591812,
0.67560671
],
[
0.18283142,
0.8396557,
0.54451004
],
[
0.05814246,
0.08352191,
0.17122929
]
] | [
[
2.4811099999986395,
0,
0.000002598212316757673
],
[
1.23918855159497,
3.3430485887529944,
0.9446109370701636
],
[
0,
0,
4.21679
]
] | [
true,
true,
true
] |
C-41262-9862-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48052000
_cell_length_b 5.03941000
_cell_length_c 5.04101000
_cell_angle_alpha 65.63274000
_cell_angle_beta 89.98714000
_cell_angle_gamma 89.99607000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.40107239
_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 0.42946764 -0.01760559 0.33133947 1
C C1 1 0.42989710 0.21598457 0.83956642 1
C C2 1 0.92947958 0.76276823 0.81842728 1
C C3 1 0.42954766 0.29880907 0.11299086 1
C C4 1 0.42961808 0.49120791 0.56462166 1
C C5 1 0.92959211 0.55367483 0.37205294 1
C C6 1 0.92949402 0.46959711 0.11069530 1
C C7 1 -0.07043698 0.88079961 0.22931882 1
C C8 1 0.92985935 1.02304267 0.90288571 1
C C9 1 0.42946645 0.76549370 0.64749285 1
| -154.33823 | 38 | 38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46306712
_cell_length_b 8.47170394
_cell_length_c 2.48052000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 114.80215468
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.33133947 0.00000000 1.0
C C1 1 0.36268160 0.20224802 0.00000000 1.0
C C2 1 0.64664301 0.46507028 0.50000000 1.0
C C3 1 0.76738164 0.88037250 0.00000000 1.0
C C4 1 0.63731840 0.20224802 0.00000000 1.0
C C5 1 0.76528348 0.13733641 0.50000000 1.0
C C6 1 0.85335699 0.96507028 0.50000000 1.0
C C7 1 0.00000000 0.22953174 0.50000000 1.0
C C8 1 0.23471652 0.13733641 0.50000000 1.0
C C9 1 0.73261836 0.38037250 0.00000000 1.0
C C10 1 0.50000000 0.83133947 0.00000000 1.0
C C11 1 0.86268160 0.70224803 0.00000000 1.0
C C12 1 0.14664301 0.96507028 0.50000000 1.0
C C13 1 0.26738164 0.38037250 0.00000000 1.0
C C14 1 0.13731840 0.70224803 0.00000000 1.0
C C15 1 0.26528347 0.63733641 0.50000000 1.0
C C16 1 0.35335699 0.46507028 0.50000000 1.0
C C17 1 0.50000000 0.72953174 0.50000000 1.0
C C18 1 0.73471652 0.63733641 0.50000000 1.0
C C19 1 0.23261836 0.88037250 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.42946764,
0.98239441,
0.33133947
],
[
0.4298971,
0.21598457,
0.83956642
],
[
0.92947958,
0.76276823,
0.81842728
],
[
0.42954766,
0.29880907,
0.11299086
],
[
0.42961808,
0.49120791,
0.56462166
],
[
0.92959211,
0.55367483,
0.37205294
],
[
0.92949402,
0.46959711,
0.1106953
],
[
0.92956302,
0.88079961,
0.22931882
],
[
0.92985935,
0.023042669999999932,
0.90288571
],
[
0.42946645,
0.7654937,
0.64749285
]
] | [
[
2.4805199375187934,
0,
0.0005567510766632206
],
[
-0.00012101015680608908,
4.590497181487196,
2.0791798287340746
],
[
0,
0,
5.04101
]
] | [
true,
true,
true
] |
C-9588-6827-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42848000
_cell_length_b 4.15714000
_cell_length_c 6.24986000
_cell_angle_alpha 105.49659000
_cell_angle_beta 78.80962000
_cell_angle_gamma 90.02939000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.55789605
_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 1 1.32339213 0.45386468 0.17629293 1
C C1 1 0.12689771 0.92999389 0.58506318 1
C C2 1 0.02626065 0.82253692 0.78591889 1
C C3 1 0.47415186 0.78113957 -0.11284558 1
C C4 1 0.79469786 -0.02472229 0.24286789 1
C C5 1 0.35129988 0.78404912 0.13045141 1
C C6 1 0.67786015 -0.02729507 0.48453007 1
C C7 1 0.80911614 0.30955229 0.20331831 1
| -154.263985 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.26207253
_cell_length_b 2.42848000
_cell_length_c 4.15714000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.79865080
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 119.11581597
_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 0.25713800 0.50000000 0.92784380 1.0
C C1 1 0.05275287 0.50000000 0.45171459 1.0
C C2 1 0.94724713 0.50000000 0.54828541 1.0
C C3 1 0.90170725 0.00000000 0.60056891 1.0
C C4 1 0.22385051 0.00000000 0.40643078 1.0
C C5 1 0.27614949 0.50000000 0.59356922 1.0
C C6 1 0.09829275 0.00000000 0.39943109 1.0
C C7 1 0.24286200 0.00000000 0.07215620 1.0
C C8 1 0.75713799 0.00000000 0.92784380 1.0
C C9 1 0.55275287 0.00000000 0.45171459 1.0
C C10 1 0.44724713 0.00000000 0.54828541 1.0
C C11 1 0.40170725 0.50000000 0.60056891 1.0
C C12 1 0.72385052 0.50000000 0.40643078 1.0
C C13 1 0.77614948 0.00000000 0.59356922 1.0
C C14 1 0.59829275 0.50000000 0.39943109 1.0
C C15 1 0.74286201 0.50000000 0.07215620 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.32339213,
0.45386468,
0.17629293
],
[
0.12689771,
0.92999389,
0.58506318
],
[
0.02626065,
0.82253692,
0.78591889
],
[
0.47415186,
0.78113957,
0.88715442
],
[
0.79469786,
0.97527771,
0.24286789
],
[
0.35129988,
0.78404912,
0.13045141
],
[
0.67786015,
0.97270493,
0.48453007
],
[
0.80911614,
0.30955229,
0.20331831
]
] | [
[
2.382309139864119,
0,
0.4712942525852404
],
[
0.2175587533981369,
4.000100855568709,
-1.1107089239302674
],
[
0,
0,
6.24986
]
] | [
true,
true,
true
] |
C-148225-7911-65 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43144000
_cell_length_b 6.44690000
_cell_length_c 4.82489000
_cell_angle_alpha 83.64088000
_cell_angle_beta 59.65521000
_cell_angle_gamma 79.18733000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 64.09971445
_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 1 0.32306650 0.07827268 -0.01041978 1
C C1 1 -0.00386517 0.03870147 0.33882937 1
C C2 1 0.30276672 0.13509707 0.48415042 1
C C3 1 0.69374942 0.47453852 0.42536425 1
C C4 1 0.61098796 0.69895492 0.39573068 1
C C5 1 0.23453349 0.36704622 0.43911030 1
C C6 1 -0.03032609 0.09643658 0.83315539 1
C C7 1 1.06856036 0.80582804 0.38340137 1
| -154.290721 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.66488702
_cell_length_b 2.43144000
_cell_length_c 4.16388880
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.08040191
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 128.19963361
_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 0.74582676 0.00000000 0.42178759 1.0
C C1 1 0.72604115 0.00000000 0.07253844 1.0
C C2 1 0.77395885 0.50000000 0.92746156 1.0
C C3 1 0.94395968 0.00000000 0.98600355 1.0
C C4 1 0.05604032 0.00000000 0.01399645 1.0
C C5 1 0.89021353 0.50000000 0.97225750 1.0
C C6 1 0.75417324 0.50000000 0.57821241 1.0
C C7 1 0.10978647 0.50000000 0.02774250 1.0
C C8 1 0.24582676 0.50000000 0.42178759 1.0
C C9 1 0.22604115 0.50000000 0.07253844 1.0
C C10 1 0.27395885 0.00000000 0.92746156 1.0
C C11 1 0.44395968 0.50000000 0.98600355 1.0
C C12 1 0.55604032 0.50000000 0.01399645 1.0
C C13 1 0.39021353 0.00000000 0.97225750 1.0
C C14 1 0.25417324 0.00000000 0.57821241 1.0
C C15 1 0.60978647 0.00000000 0.02774250 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.3230665,
0.07827268,
0.98958022
],
[
0.99613483,
0.03870147,
0.33882937
],
[
0.30276672,
0.13509707,
0.48415042
],
[
0.69374942,
0.47453852,
0.42536425
],
[
0.61098796,
0.69895492,
0.39573068
],
[
0.23453349,
0.36704622,
0.4391103
],
[
0.96967391,
0.09643658,
0.83315539
],
[
0.06856035999999999,
0.80582804,
0.38340137
]
] | [
[
2.0983348619888855,
0,
1.228369358361761
],
[
0.9834117945910787,
6.331314428754356,
0.7140577403166027
],
[
0,
0,
4.82489
]
] | [
true,
true,
true
] |
C-134197-4068-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44166000
_cell_length_b 6.50936000
_cell_length_c 5.55705000
_cell_angle_alpha 115.20456000
_cell_angle_beta 98.17373000
_cell_angle_gamma 86.47819000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 79.10110504
_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 0.80194507 0.30990230 0.41587478 1
C C1 1 0.65382582 0.71433742 0.34450447 1
C C2 1 0.18624333 -0.13824359 0.04075425 1
C C3 1 0.04405003 0.39937107 -0.01510137 1
C C4 1 0.86990484 0.10232880 0.45911810 1
C C5 1 0.27069224 0.39978414 0.38886629 1
C C6 1 0.44790628 0.10167798 0.61893833 1
C C7 1 0.58882297 0.87539006 0.65196848 1
C C8 1 0.12818111 0.85980042 0.79504731 1
C C9 1 0.15424047 0.56777862 0.27081049 1
C C10 1 0.72457685 -0.12225509 0.19952013 1
C C11 1 0.51433640 0.30866635 0.86951204 1
| -154.176907 | 5 | 5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55705000
_cell_length_b 11.77925603
_cell_length_c 2.44166000
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.17373000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 158.20238349
_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 1 0.72681863 0.16720889 0.35619566 1.0
C C1 1 0.00000000 0.36942645 0.50000000 1.0
C C2 1 0.37786621 0.44313594 0.97189740 1.0
C C3 1 0.20252916 0.21194327 0.11409071 1.0
C C4 1 0.57978856 0.06342214 0.28823590 1.0
C C5 1 0.79747084 0.21194327 0.88590929 1.0
C C6 1 0.42021144 0.06342214 0.71176410 1.0
C C7 1 0.77346881 0.44995277 0.56931777 1.0
C C8 1 0.62213379 0.44313594 0.02810260 1.0
C C9 1 0.00000000 0.29614705 0.00000000 1.0
C C10 1 0.22653119 0.44995277 0.43068223 1.0
C C11 1 0.27318137 0.16720889 0.64380434 1.0
C C12 1 0.22681863 0.66720889 0.35619566 1.0
C C13 1 0.50000000 0.86942645 0.50000000 1.0
C C14 1 0.87786622 0.94313594 0.97189740 1.0
C C15 1 0.70252917 0.71194327 0.11409071 1.0
C C16 1 0.07978856 0.56342214 0.28823590 1.0
C C17 1 0.29747084 0.71194327 0.88590929 1.0
C C18 1 0.92021144 0.56342214 0.71176410 1.0
C C19 1 0.27346881 0.94995277 0.56931777 1.0
C C20 1 0.12213379 0.94313594 0.02810260 1.0
C C21 1 0.50000000 0.79614705 0.00000000 1.0
C C22 1 0.72653119 0.94995277 0.43068223 1.0
C C23 1 0.77318137 0.66720889 0.64380434 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.80194507,
0.3099023,
0.41587478
],
[
0.65382582,
0.71433742,
0.34450447
],
[
0.18624333,
0.86175641,
0.04075425
],
[
0.04405003,
0.39937107,
0.98489863
],
[
0.86990484,
0.1023288,
0.4591181
],
[
0.27069224,
0.39978414,
0.38886629
],
[
0.44790628,
0.10167798,
0.61893833
],
[
0.58882297,
0.87539006,
0.65196848
],
[
0.12818111,
0.85980042,
0.79504731
],
[
0.15424047,
0.56777862,
0.27081049
],
[
0.72457685,
0.87774491,
0.19952013
],
[
0.5143364,
0.30866635,
0.86951204
]
] | [
[
2.4168564504843832,
0,
-0.34714327496298614
],
[
0.00580692576931258,
5.889621561448962,
-2.772019435741497
],
[
0,
0,
5.55705
]
] | [
true,
true,
true
] |
C-9588-6827-64 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48699000
_cell_length_b 4.05900000
_cell_length_c 4.69776000
_cell_angle_alpha 74.00620000
_cell_angle_beta 89.99651000
_cell_angle_gamma 89.98402000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.58678965
_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 1 0.83186675 0.64070730 0.52748081 1
C C1 1 0.33131583 0.10782618 0.57119634 1
C C2 1 0.83161676 0.67372228 0.99380521 1
C C3 1 0.33179018 0.44794351 0.98878299 1
C C4 1 0.33196464 0.43951214 0.64247048 1
C C5 1 0.33146908 0.09945297 0.22494971 1
C C6 1 0.83141164 0.90660255 0.68612461 1
C C7 1 -0.16836238 0.87392067 0.22001045 1
| -154.359326 | 10 | 10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05900000
_cell_length_b 2.48699000
_cell_length_c 4.69776000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.99380000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.58679142
_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 1 0.63294762 0.50000000 0.92067810 1.0
C C1 1 0.16582874 0.00000000 0.96439363 1.0
C C2 1 0.59993264 0.50000000 0.38700250 1.0
C C3 1 0.82571142 0.00000000 0.38198028 1.0
C C4 1 0.83417126 0.00000000 0.03560637 1.0
C C5 1 0.17428858 0.00000000 0.61801972 1.0
C C6 1 0.36705238 0.50000000 0.07932190 1.0
C C7 1 0.40006736 0.50000000 0.61299750 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.83186675,
0.6407073,
0.52748081
],
[
0.33131583,
0.10782618,
0.57119634
],
[
0.83161676,
0.67372228,
0.99380521
],
[
0.33179018,
0.44794351,
0.98878299
],
[
0.33196464,
0.43951214,
0.64247048
],
[
0.33146908,
0.09945297,
0.22494971
],
[
0.83141164,
0.90660255,
0.68612461
],
[
0.83163762,
0.87392067,
0.22001045
]
] | [
[
2.4869899953862973,
0,
0.00015148751214126265
],
[
0.0010639464085737287,
3.901882123025927,
1.1183898095157723
],
[
0,
0,
4.69776
]
] | [
true,
true,
true
] |
C-170910-1502-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43478000
_cell_length_b 3.43793000
_cell_length_c 4.18220000
_cell_angle_alpha 79.68595000
_cell_angle_beta 100.26694000
_cell_angle_gamma 86.83972000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.61601459
_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 1 -0.22334149 0.85039257 0.46793823 1
C C1 1 0.79087962 0.31531171 -0.11127005 1
C C2 1 0.54728290 0.55872355 0.27771064 1
C C3 1 0.88501567 0.22105275 0.26725011 1
C C4 1 0.25589080 0.32905410 0.46809438 1
C C5 1 0.45353185 0.65245873 0.90006069 1
C C6 1 0.56182133 1.02418105 0.69943074 1
C C7 1 1.08214012 0.54418795 0.69924326 1
| -154.181243 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72388435
_cell_length_b 4.99190037
_cell_length_c 4.18220000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.06409867
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 95.23207879
_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 0.15274081 0.73984060 0.11565251 1.0
C C1 1 0.87808982 0.00000000 0.69486079 1.0
C C2 1 0.12191018 0.00000000 0.30513921 1.0
C C3 1 0.78389232 0.00000000 0.31634063 1.0
C C4 1 0.15274081 0.26015940 0.11565251 1.0
C C5 1 0.21610768 0.00000000 0.68365937 1.0
C C6 1 0.84725919 0.26015940 0.88434749 1.0
C C7 1 0.34725919 0.23984060 0.88434749 1.0
C C8 1 0.65274081 0.23984060 0.11565251 1.0
C C9 1 0.37808982 0.50000000 0.69486079 1.0
C C10 1 0.62191018 0.50000000 0.30513921 1.0
C C11 1 0.28389232 0.50000000 0.31634063 1.0
C C12 1 0.65274081 0.76015940 0.11565251 1.0
C C13 1 0.71610768 0.50000000 0.68365937 1.0
C C14 1 0.34725919 0.76015940 0.88434749 1.0
C C15 1 0.84725919 0.73984060 0.88434749 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.77665851,
0.85039257,
0.46793823
],
[
0.79087962,
0.31531171,
0.88872995
],
[
0.5472829,
0.55872355,
0.27771064
],
[
0.88501567,
0.22105275,
0.26725011
],
[
0.2558908,
0.3290541,
0.46809438
],
[
0.45353185,
0.65245873,
0.90006069
],
[
0.56182133,
0.024181049999999926,
0.69943074
],
[
0.08214012000000004,
0.54418795,
0.69924326
]
] | [
[
3.3797824539998005,
0,
-0.6121962202064674
],
[
0.30411043443168717,
3.368677981292366,
0.6155389402188627
],
[
0,
0,
4.1822
]
] | [
true,
true,
true
] |
C-13647-2599-60 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43242000
_cell_length_b 4.42191000
_cell_length_c 5.88658000
_cell_angle_alpha 71.64641000
_cell_angle_beta 83.03127000
_cell_angle_gamma 99.11725000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.33692721
_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 1 0.21534333 0.90206058 0.59062677 1
C C1 1 0.21521300 0.40171275 0.09087593 1
C C2 1 0.71466203 0.15064028 0.84175896 1
C C3 1 0.21587259 0.06842806 0.75670091 1
C C4 1 0.21586185 0.56841124 0.25672275 1
C C5 1 0.71519129 0.31700776 0.00783309 1
C C6 1 0.71532162 0.81735559 0.50758394 1
C C7 1 0.71467277 0.65065710 0.34173712 1
| -154.469264 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20715786
_cell_length_b 2.42894065
_cell_length_c 3.45372357
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.22684265
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.18117413
_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 1 0.66750654 0.50000000 0.49971375 1.0
C C1 1 0.83249346 0.00000000 0.50028625 1.0
C C2 1 0.16750654 0.00000000 0.49971375 1.0
C C3 1 0.33249346 0.50000000 0.50028625 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.21534333,
0.90206058,
0.59062677
],
[
0.215213,
0.40171275,
0.09087593
],
[
0.71466203,
0.15064028,
0.84175896
],
[
0.21587259,
0.06842806,
0.75670091
],
[
0.21586185,
0.56841124,
0.25672275
],
[
0.71519129,
0.31700776,
0.00783309
],
[
0.71532162,
0.81735559,
0.50758394
],
[
0.71467277,
0.6506571,
0.34173712
]
] | [
[
2.414450535620794,
0,
0.29511975101721244
],
[
-0.8760805391862284,
4.1045182089834515,
1.3923725108901148
],
[
0,
0,
5.88658
]
] | [
true,
true,
true
] |
C-142740-3180-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48155000
_cell_length_b 3.66455000
_cell_length_c 5.57301000
_cell_angle_alpha 109.23205000
_cell_angle_beta 102.89406000
_cell_angle_gamma 90.00508000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.49537046
_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 1 0.09964753 0.66883980 0.26305494 1
C C1 1 0.36463952 0.19626589 0.79575013 1
C C2 1 0.59950603 0.42941602 0.26290211 1
C C3 1 0.48306232 0.05629015 0.03819452 1
C C4 1 0.75152748 0.58425806 0.57163381 1
C C5 1 -0.13538235 0.43494682 0.79578201 1
C C6 1 0.98308633 0.81674849 1.03800732 1
C C7 1 0.25147263 -0.17734304 0.57157366 1
| -154.241436 | 74 | 74 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48155000
_cell_length_b 3.66455000
_cell_length_c 10.22577441
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.99077977
_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 0.00000000 0.86919945 0.67309142 1.0
C C1 1 0.00000000 0.13027795 0.93943901 1.0
C C2 1 0.50000000 0.63080055 0.67309142 1.0
C C3 1 0.50000000 0.36972205 0.56056099 1.0
C C4 1 0.50000000 0.63080055 0.82690858 1.0
C C5 1 0.50000000 0.36972205 0.93943901 1.0
C C6 1 0.00000000 0.13027795 0.56056099 1.0
C C7 1 0.00000000 0.86919945 0.82690858 1.0
C C8 1 0.50000000 0.36919945 0.17309142 1.0
C C9 1 0.50000000 0.63027795 0.43943902 1.0
C C10 1 0.00000000 0.13080055 0.17309142 1.0
C C11 1 0.00000000 0.86972205 0.06056098 1.0
C C12 1 0.00000000 0.13080055 0.32690858 1.0
C C13 1 0.00000000 0.86972205 0.43943902 1.0
C C14 1 0.50000000 0.63027795 0.06056098 1.0
C C15 1 0.50000000 0.36919945 0.32690858 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.09964753,
0.6688398,
0.26305494
],
[
0.36463952,
0.19626589,
0.79575013
],
[
0.59950603,
0.42941602,
0.26290211
],
[
0.48306232,
0.05629015,
0.03819452
],
[
0.75152748,
0.58425806,
0.57163381
],
[
0.86461765,
0.43494682,
0.79578201
],
[
0.98308633,
0.81674849,
0.038007319999999956
],
[
0.25147263,
0.82265696,
0.57157366
]
] | [
[
2.418976063698518,
0,
-0.5537555469280868
],
[
-0.2766607364942345,
3.4489612823436353,
-1.207083929259691
],
[
0,
0,
5.57301
]
] | [
true,
true,
true
] |
C-126145-2991-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45315000
_cell_length_b 3.40300000
_cell_length_c 5.34759000
_cell_angle_alpha 81.96984000
_cell_angle_beta 97.61671000
_cell_angle_gamma 87.82055000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.57228693
_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 0.15545666 0.42267518 0.02066764 1
C C1 1 0.34127272 0.20452418 0.82320713 1
C C2 1 0.65403634 0.43124463 0.68186633 1
C C3 1 0.87569881 -0.03679188 0.41810264 1
C C4 1 0.84267147 0.19646337 0.16200970 1
C C5 1 0.62593420 0.90961113 -0.00086262 1
C C6 1 -0.02005664 0.07490596 0.67334886 1
C C7 1 0.62014471 0.66636808 0.42571166 1
C C8 1 0.87115477 0.71843730 0.84369260 1
C C9 1 0.51672396 0.55413485 0.17014348 1
| -154.113228 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40300000
_cell_length_b 3.45315000
_cell_length_c 5.34759000
_cell_angle_alpha 97.61671000
_cell_angle_beta 98.03016000
_cell_angle_gamma 92.17945000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.57228693
_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 0.39092450 0.90709197 0.59873025 1.0
C C1 1 0.60907550 0.09290803 0.40126975 1.0
C C2 1 0.38235505 0.40567165 0.25992894 1.0
C C3 1 0.85039156 0.62733412 0.99616525 1.0
C C4 1 0.61764495 0.59432835 0.74007106 1.0
C C5 1 0.90398855 0.37756951 0.57719999 1.0
C C6 1 0.73869372 0.73157867 0.25141148 1.0
C C7 1 0.14960844 0.37266588 0.00383475 1.0
C C8 1 0.09601145 0.62243049 0.42280001 1.0
C C9 1 0.26130628 0.26842133 0.74858852 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.15545666,
0.42267518,
0.02066764
],
[
0.34127272,
0.20452418,
0.82320713
],
[
0.65403634,
0.43124463,
0.68186633
],
[
0.87569881,
0.96320812,
0.41810264
],
[
0.84267147,
0.19646337,
0.1620097
],
[
0.6259342,
0.90961113,
0.99913738
],
[
0.97994336,
0.07490596,
0.67334886
],
[
0.62014471,
0.66636808,
0.42571166
],
[
0.87115477,
0.7184373,
0.8436926
],
[
0.51672396,
0.55413485,
0.17014348
]
] | [
[
3.4226826028671486,
0,
-0.4576993800853993
],
[
0.19413639521932108,
3.3640353796973823,
0.4753798735701147
],
[
0,
0,
5.34759
]
] | [
true,
true,
true
] |
C-189740-9333-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53480000
_cell_length_b 3.34094000
_cell_length_c 5.37609000
_cell_angle_alpha 85.74328000
_cell_angle_beta 92.18242000
_cell_angle_gamma 104.15090000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.37979295
_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 -0.00118446 0.60212694 0.19969131 1
C C1 1 0.05756136 -0.13064558 0.38015796 1
C C2 1 0.72902854 0.87242729 0.54011451 1
C C3 1 0.81641491 0.16072498 0.75376344 1
C C4 1 0.54293057 0.43251418 0.62037310 1
C C5 1 0.60239822 0.34288874 0.16464528 1
C C6 1 0.51143364 1.04130723 0.95696180 1
C C7 1 0.45337238 0.13173738 0.41365423 1
C C8 1 0.23827180 0.31285337 0.82504367 1
C C9 1 0.32653726 0.60138746 0.03796590 1
| -154.138583 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34094000
_cell_length_b 3.53480000
_cell_length_c 5.37609000
_cell_angle_alpha 87.81758000
_cell_angle_beta 85.74328000
_cell_angle_gamma 75.84910000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.37979295
_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 0.36638626 0.52937291 0.90976667 1.0
C C1 1 0.63361374 0.47062709 0.09023333 1.0
C C2 1 0.63668661 0.79915991 0.25018987 1.0
C C3 1 0.92498430 0.71177354 0.46383880 1.0
C C4 1 0.19677350 0.98525788 0.33044846 1.0
C C5 1 0.10714806 0.92579023 0.87472065 1.0
C C6 1 0.80322650 0.01474212 0.66955154 1.0
C C7 1 0.89285194 0.07420977 0.12527935 1.0
C C8 1 0.07501570 0.28822646 0.53616120 1.0
C C9 1 0.36331339 0.20084009 0.74981013 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.99881554,
0.60212694,
0.19969131
],
[
0.05756136,
0.86935442,
0.38015796
],
[
0.72902854,
0.87242729,
0.54011451
],
[
0.81641491,
0.16072498,
0.75376344
],
[
0.54293057,
0.43251418,
0.6203731
],
[
0.60239822,
0.34288874,
0.16464528
],
[
0.51143364,
0.04130722999999992,
0.9569618
],
[
0.45337238,
0.13173738,
0.41365423
],
[
0.2382718,
0.31285337,
0.82504367
],
[
0.32653726,
0.60138746,
0.0379659
]
] | [
[
3.5322360252615908,
0,
-0.134609441883544
],
[
-0.807923941763324,
3.2322814737899366,
0.24798278593476974
],
[
0,
0,
5.37609
]
] | [
true,
true,
true
] |
C-56497-2641-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30936000
_cell_length_b 3.30181000
_cell_length_c 5.18235000
_cell_angle_alpha 65.27219000
_cell_angle_beta 95.94563000
_cell_angle_gamma 79.68347000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.58322227
_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 1 0.17580075 0.60808305 1.05472284 1
C C1 1 0.40467127 0.68912745 0.51301720 1
C C2 1 0.08482508 0.54196281 0.34005445 1
C C3 1 0.62373987 0.31199529 0.79829664 1
C C4 1 0.50349485 0.28258745 0.05430929 1
C C5 1 0.72154051 0.90553238 0.33928826 1
C C6 1 0.95106169 0.98456803 0.79910991 1
C C7 1 0.04139398 0.05137075 0.51322912 1
| -154.213551 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07617139
_cell_length_b 4.23557668
_cell_length_c 4.84182318
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.71242905
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 99.16679528
_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 0.72374302 0.33669301 0.87178690 1.0
C C1 1 0.83963838 0.68145889 0.41349254 1.0
C C2 1 0.66036162 0.18145889 0.58650746 1.0
C C3 1 0.77625698 0.83669301 0.12821310 1.0
C C4 1 0.72374302 0.66330699 0.87178690 1.0
C C5 1 0.66036162 0.81854111 0.58650746 1.0
C C6 1 0.27625698 0.66330699 0.12821310 1.0
C C7 1 0.83963838 0.31854111 0.41349254 1.0
C C8 1 0.22374302 0.83669301 0.87178690 1.0
C C9 1 0.33963838 0.18145889 0.41349254 1.0
C C10 1 0.16036162 0.68145889 0.58650746 1.0
C C11 1 0.27625698 0.33669301 0.12821310 1.0
C C12 1 0.22374302 0.16330699 0.87178690 1.0
C C13 1 0.16036162 0.31854111 0.58650746 1.0
C C14 1 0.77625698 0.16330699 0.12821310 1.0
C C15 1 0.33963838 0.81854111 0.41349254 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.17580075,
0.60808305,
0.05472283999999994
],
[
0.40467127,
0.68912745,
0.5130172
],
[
0.08482508,
0.54196281,
0.34005445
],
[
0.62373987,
0.31199529,
0.79829664
],
[
0.50349485,
0.28258745,
0.05430929
],
[
0.72154051,
0.90553238,
0.33928826
],
[
0.95106169,
0.98456803,
0.79910991
],
[
0.04139398,
0.05137075,
0.51322912
]
] | [
[
3.291557755735331,
0,
-0.34279899395796354
],
[
0.7383484067348054,
2.906742271418699,
1.381173513328372
],
[
0,
0,
5.18235
]
] | [
true,
true,
true
] |
C-96672-9795-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48051000
_cell_length_b 3.68711000
_cell_length_c 4.21783000
_cell_angle_alpha 104.94206000
_cell_angle_beta 89.89329000
_cell_angle_gamma 109.59657000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.96063132
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.86632699 0.69789452 0.05074308 1
C C1 1 0.44487410 0.85505717 0.92000219 1
C C2 1 -0.01498632 0.94215769 0.42399992 1
C C3 1 0.40707697 0.78592920 0.55504165 1
C C4 1 0.18724288 0.34014430 0.34844207 1
C C5 1 0.66757140 0.30054942 0.12647039 1
| -154.307266 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94709075
_cell_length_b 2.48051000
_cell_length_c 4.21783000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.84465432
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.92147460
_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 0.05934335 0.50000000 0.18662842 1.0
C C1 1 0.98076202 0.00000000 0.31736931 1.0
C C2 1 0.94065665 0.50000000 0.81337158 1.0
C C3 1 0.01923798 0.00000000 0.68263069 1.0
C C4 1 0.23821845 0.00000000 0.88892943 1.0
C C5 1 0.26178155 0.50000000 0.11107057 1.0
C C6 1 0.55934335 0.00000000 0.18662842 1.0
C C7 1 0.48076202 0.50000000 0.31736931 1.0
C C8 1 0.44065665 0.00000000 0.81337158 1.0
C C9 1 0.51923798 0.50000000 0.68263069 1.0
C C10 1 0.73821845 0.50000000 0.88892943 1.0
C C11 1 0.76178155 0.00000000 0.11107057 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.86632699,
0.69789452,
0.05074308
],
[
0.4448741,
0.85505717,
0.92000219
],
[
0.98501368,
0.94215769,
0.42399992
],
[
0.40707697,
0.7859292,
0.55504165
],
[
0.18724288,
0.3401443,
0.34844207
],
[
0.6675714,
0.30054942,
0.12647039
]
] | [
[
2.4805056979462123,
0,
0.004619800469168909
],
[
-1.2348704311679148,
3.3415654046531986,
-0.9506922828928784
],
[
0,
0,
4.21783
]
] | [
true,
true,
true
] |
C-106831-9469-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47852000
_cell_length_b 4.28715000
_cell_length_c 6.77813000
_cell_angle_alpha 102.16647000
_cell_angle_beta 111.43466000
_cell_angle_gamma 90.00031000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.30049031
_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 0.22366341 0.39985722 0.16759902 1
C C1 1 0.30773172 0.76158691 0.25164319 1
C C2 1 0.80777176 0.26157087 0.25167625 1
C C3 1 0.72362064 0.89982409 0.16754352 1
C C4 1 0.55885502 0.84519619 0.50257894 1
C C5 1 0.14229678 1.03928715 0.58595053 1
C C6 1 0.47275594 0.81539325 -0.08341303 1
C C7 1 0.88958579 0.62095150 0.83317401 1
C C8 1 1.05933905 0.34517832 0.50263688 1
C C9 1 0.38959172 1.12093963 0.83317448 1
C C10 1 0.97291275 0.31541934 0.91658301 1
C C11 1 0.64276611 0.53931494 0.58596879 1
| -154.531691 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47727332
_cell_length_b 2.47727332
_cell_length_c 18.43642050
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 97.98398217
_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 0.33333333 0.66666667 0.98578692 1.0
C C1 1 0.66666667 0.33333333 0.01421308 1.0
C C2 1 0.66666667 0.33333333 0.09746580 1.0
C C3 1 0.33333333 0.66666667 0.12524971 1.0
C C4 1 0.00000000 0.00000000 0.23586754 1.0
C C5 1 0.33333333 0.66666667 0.20808362 1.0
C C6 1 0.00000000 0.00000000 0.31912025 1.0
C C7 1 0.33333333 0.66666667 0.34754642 1.0
C C8 1 0.33333333 0.66666667 0.43079913 1.0
C C9 1 0.00000000 0.00000000 0.45858305 1.0
C C10 1 0.66666667 0.33333333 0.56920087 1.0
C C11 1 0.00000000 0.00000000 0.54141695 1.0
C C12 1 0.66666667 0.33333333 0.65245358 1.0
C C13 1 0.00000000 0.00000000 0.68087975 1.0
C C14 1 0.00000000 0.00000000 0.76413246 1.0
C C15 1 0.66666667 0.33333333 0.79191638 1.0
C C16 1 0.33333333 0.66666667 0.90253420 1.0
C C17 1 0.66666667 0.33333333 0.87475029 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.22366341,
0.39985722,
0.16759902
],
[
0.30773172,
0.76158691,
0.25164319
],
[
0.80777176,
0.26157087,
0.25167625
],
[
0.72362064,
0.89982409,
0.16754352
],
[
0.55885502,
0.84519619,
0.50257894
],
[
0.14229678,
0.03928715000000005,
0.58595053
],
[
0.47275594,
0.81539325,
0.91658697
],
[
0.88958579,
0.6209515,
0.83317401
],
[
0.05933904999999995,
0.34517832,
0.50263688
],
[
0.38959172,
0.12093963000000008,
0.83317448
],
[
0.97291275,
0.31541934,
0.91658301
],
[
0.64276611,
0.53931494,
0.58596879
]
] | [
[
2.3070929664106066,
0,
-0.9057502054864286
],
[
-0.35474462213904706,
4.175816951472528,
-0.9035287285737547
],
[
0,
0,
6.77813
]
] | [
true,
true,
true
] |
C-145366-5636-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43028000
_cell_length_b 4.16728000
_cell_length_c 6.42332000
_cell_angle_alpha 91.23905000
_cell_angle_beta 100.85881000
_cell_angle_gamma 90.01177000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 63.87282190
_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 1 0.62313855 0.46531208 0.70192456 1
C C1 1 0.26950180 0.92183923 0.99006858 1
C C2 1 0.13194126 0.30970615 0.71932783 1
C C3 1 0.60442675 0.81097773 0.66064132 1
C C4 1 1.15190487 -0.03696398 0.75781243 1
C C5 1 0.93547419 0.86119851 0.32073199 1
C C6 1 0.48837539 0.84175236 0.42711579 1
C C7 1 0.82275099 0.90299272 0.09708088 1
| -154.28976 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.61661725
_cell_length_b 2.43028000
_cell_length_c 4.16728000
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.26391139
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 127.74568705
_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 0.25430028 0.00000000 0.92219703 1.0
C C1 1 0.11022827 0.50000000 0.46566989 1.0
C C2 1 0.24569972 0.50000000 0.07780297 1.0
C C3 1 0.27494190 0.00000000 0.57653139 1.0
C C4 1 0.22505810 0.50000000 0.42346861 1.0
C C5 1 0.44489656 0.50000000 0.52631060 1.0
C C6 1 0.38977173 0.00000000 0.53433011 1.0
C C7 1 0.55510344 0.50000000 0.47368940 1.0
C C8 1 0.75430028 0.50000000 0.92219703 1.0
C C9 1 0.61022827 0.00000000 0.46566989 1.0
C C10 1 0.74569972 0.00000000 0.07780297 1.0
C C11 1 0.77494190 0.50000000 0.57653139 1.0
C C12 1 0.72505810 0.00000000 0.42346861 1.0
C C13 1 0.94489657 0.00000000 0.52631060 1.0
C C14 1 0.88977173 0.50000000 0.53433011 1.0
C C15 1 0.05510344 0.00000000 0.47368940 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.62313855,
0.46531208,
0.70192456
],
[
0.2695018,
0.92183923,
0.99006858
],
[
0.13194126,
0.30970615,
0.71932783
],
[
0.60442675,
0.81097773,
0.66064132
],
[
0.15190487000000008,
0.96303602,
0.75781243
],
[
0.93547419,
0.86119851,
0.32073199
],
[
0.48837539,
0.84175236,
0.42711579
],
[
0.82275099,
0.90299272,
0.09708088
]
] | [
[
2.386764378098852,
0,
-0.4578391440652507
],
[
-0.018157429371895593,
4.166266031329531,
-0.09011249829121579
],
[
0,
0,
6.42332
]
] | [
true,
true,
true
] |
C-34609-1384-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44630000
_cell_length_b 5.79715000
_cell_length_c 6.23390000
_cell_angle_alpha 62.26554000
_cell_angle_beta 93.76187000
_cell_angle_gamma 98.21584000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 77.44666425
_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 0.65631646 0.95096888 0.59499730 1
C C1 1 0.84853820 0.77807864 0.14719936 1
C C2 1 0.28407949 0.63357464 0.14721211 1
C C3 1 0.15260496 0.38741068 0.59544802 1
C C4 1 -0.36426069 0.20486383 0.36987964 1
C C5 1 0.63536027 0.42813346 0.92289978 1
C C6 1 0.15333070 0.83730523 0.69737250 1
C C7 1 0.65587420 0.39920327 0.69742609 1
C C8 1 0.18135464 0.35926019 0.37006783 1
C C9 1 0.97291960 0.00958259 1.14673275 1
C C10 1 0.53691015 0.15399250 1.14669827 1
C C11 1 0.18127252 0.58339149 0.92297125 1
| -154.259098 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79715000
_cell_length_b 11.03542412
_cell_length_c 2.44630000
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.21584000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 154.89342524
_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 1 0.28155374 0.27590952 0.75185575 1.0
C C1 1 0.88476453 0.50000000 0.94407749 1.0
C C2 1 0.74026691 0.50000000 0.37961878 1.0
C C3 1 0.71844626 0.27590952 0.24814425 1.0
C C4 1 0.42288986 0.38846835 0.73127860 1.0
C C5 1 0.92288986 0.11153165 0.73127860 1.0
C C6 1 0.21844626 0.22409048 0.24814425 1.0
C C7 1 0.78155374 0.22409048 0.75185575 1.0
C C8 1 0.57711014 0.38846835 0.26872140 1.0
C C9 1 0.11523547 0.50000000 0.05592251 1.0
C C10 1 0.25973309 0.50000000 0.62038122 1.0
C C11 1 0.07711014 0.11153165 0.26872140 1.0
C C12 1 0.78155374 0.77590951 0.75185575 1.0
C C13 1 0.38476453 0.00000000 0.94407749 1.0
C C14 1 0.24026691 0.00000000 0.37961878 1.0
C C15 1 0.21844626 0.77590951 0.24814425 1.0
C C16 1 0.92288986 0.88846835 0.73127860 1.0
C C17 1 0.42288986 0.61153165 0.73127860 1.0
C C18 1 0.71844626 0.72409049 0.24814425 1.0
C C19 1 0.28155374 0.72409049 0.75185575 1.0
C C20 1 0.07711014 0.88846835 0.26872140 1.0
C C21 1 0.61523547 0.00000000 0.05592251 1.0
C C22 1 0.75973310 0.00000000 0.62038122 1.0
C C23 1 0.57711014 0.61153165 0.26872140 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.65631646,
0.95096888,
0.5949973
],
[
0.8485382,
0.77807864,
0.14719936
],
[
0.28407949,
0.63357464,
0.14721211
],
[
0.15260496,
0.38741068,
0.59544802
],
[
0.63573931,
0.20486383,
0.36987964
],
[
0.63536027,
0.42813346,
0.92289978
],
[
0.1533307,
0.83730523,
0.6973725
],
[
0.6558742,
0.39920327,
0.69742609
],
[
0.18135464,
0.35926019,
0.37006783
],
[
0.9729196,
0.00958259,
0.14673274999999997
],
[
0.53691015,
0.1539925,
0.1466982699999999
],
[
0.18127252,
0.58339149,
0.92297125
]
] | [
[
2.4410290851369147,
0,
-0.16050138789317706
],
[
-0.6528289434103764,
5.089439209316532,
2.6978456271286557
],
[
0,
0,
6.2339
]
] | [
true,
true,
true
] |
C-47644-8979-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50249000
_cell_length_b 5.15187000
_cell_length_c 7.85245000
_cell_angle_alpha 76.18300000
_cell_angle_beta 90.00294000
_cell_angle_gamma 103.97977000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 95.21782431
_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 0.77858416 0.39093264 0.19783710 1
C C1 1 0.53869655 0.91139384 0.61539680 1
C C2 1 0.49182190 0.81982298 0.43680784 1
C C3 1 1.16817141 0.17747985 0.79716981 1
C C4 1 -0.58072094 0.67381498 0.76203687 1
C C5 1 0.96162357 0.76149237 0.16779645 1
C C6 1 1.11532693 0.06652836 0.62682615 1
C C7 1 0.03798959 0.91195481 0.32256165 1
C C8 1 0.20590766 0.24567938 0.28731174 1
C C9 1 1.22431243 0.28919334 0.46383972 1
C C10 1 0.30642503 0.45930920 0.69398766 1
C C11 1 0.34419885 0.52438607 0.51346193 1
C C12 1 0.64723224 0.13605799 0.92010952 1
C C13 1 0.78761632 0.41047830 0.00574287 1
C C14 1 0.38056109 0.59809329 0.94874972 1
C C15 1 0.49543681 0.83004301 1.05149239 1
| -154.091172 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99856326
_cell_length_b 2.50249000
_cell_length_c 7.85245000
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.24673567
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C32
_cell_volume 190.43583217
_cell_formula_units_Z 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.72141584 0.50000000 0.19783710 1.0
C C1 1 0.46118524 0.00000000 0.61539680 1.0
C C2 1 0.50697067 0.00000000 0.43680784 1.0
C C3 1 0.82814224 0.00000000 0.79716981 1.0
C C4 1 0.57997467 0.00000000 0.76203687 1.0
C C5 1 0.53613598 0.50000000 0.16779645 1.0
C C6 1 0.88361798 0.00000000 0.62682615 1.0
C C7 1 0.46090476 0.50000000 0.32256165 1.0
C C8 1 0.79404247 0.00000000 0.28731174 1.0
C C9 1 0.77228549 0.00000000 0.46383972 1.0
C C10 1 0.68722756 0.00000000 0.69398766 1.0
C C11 1 0.65468912 0.00000000 0.51346193 1.0
C C12 1 0.84885317 0.50000000 0.92010952 1.0
C C13 1 0.71164301 0.50000000 0.00574287 1.0
C C14 1 0.61783552 0.00000000 0.94874972 1.0
C C15 1 0.50186065 0.00000000 0.05149239 1.0
C C16 1 0.22141584 0.00000000 0.19783710 1.0
C C17 1 0.96118524 0.50000000 0.61539680 1.0
C C18 1 0.00697067 0.50000000 0.43680784 1.0
C C19 1 0.32814224 0.50000000 0.79716981 1.0
C C20 1 0.07997467 0.50000000 0.76203687 1.0
C C21 1 0.03613598 0.00000000 0.16779645 1.0
C C22 1 0.38361798 0.50000000 0.62682615 1.0
C C23 1 0.96090476 0.00000000 0.32256165 1.0
C C24 1 0.29404247 0.50000000 0.28731174 1.0
C C25 1 0.27228549 0.50000000 0.46383972 1.0
C C26 1 0.18722756 0.50000000 0.69398766 1.0
C C27 1 0.15468912 0.50000000 0.51346193 1.0
C C28 1 0.34885317 0.00000000 0.92010952 1.0
C C29 1 0.21164301 0.00000000 0.00574287 1.0
C C30 1 0.11783552 0.50000000 0.94874972 1.0
C C31 1 0.00186065 0.50000000 0.05149239 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | [
[
0.77858416,
0.39093264,
0.1978371
],
[
0.53869655,
0.91139384,
0.6153968
],
[
0.4918219,
0.81982298,
0.43680784
],
[
0.16817141000000002,
0.17747985,
0.79716981
],
[
0.41927906000000004,
0.67381498,
0.76203687
],
[
0.96162357,
0.76149237,
0.16779645
],
[
0.11532692999999994,
0.06652836,
0.62682615
],
[
0.03798959,
0.91195481,
0.32256165
],
[
0.20590766,
0.24567938,
0.28731174
],
[
0.2243124299999999,
0.28919334,
0.46383972
],
[
0.30642503,
0.4593092,
0.69398766
],
[
0.34419885,
0.52438607,
0.51346193
],
[
0.64723224,
0.13605799,
0.92010952
],
[
0.78761632,
0.4104783,
0.00574287
],
[
0.38056109,
0.59809329,
0.94874972
],
[
0.49543681,
0.83004301,
0.051492389999999943
]
] | [
[
2.5024899967054828,
0,
-0.00012840946853815552
],
[
-1.2445219562257928,
4.845523720295123,
1.2303777767130057
],
[
0,
0,
7.85245
]
] | [
true,
true,
true
] |
C-130538-6665-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48731000
_cell_length_b 3.51709000
_cell_length_c 4.30458000
_cell_angle_alpha 114.09939000
_cell_angle_beta 106.75609000
_cell_angle_gamma 90.02336000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61315661
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.55325211 0.38575752 0.84511731 1
C C1 1 0.88663384 0.71914366 0.51179703 1
C C2 1 0.38671213 0.96930053 0.51171166 1
C C3 1 0.21993918 1.05244710 0.17845544 1
C C4 1 0.72002506 0.30261095 0.17837353 1
C C5 1 0.05333040 0.63591438 0.84503194 1
| -154.548818 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51649978
_cell_length_b 3.51649978
_cell_length_c 3.51649978
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.48422997
_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 1 0.25000000 0.25000000 0.25000000 1.0
C C1 1 0.50000000 0.50000000 0.00000000 1.0
C C2 1 0.25000000 0.75000000 0.75000000 1.0
C C3 1 0.50000000 0.00000000 0.50000000 1.0
C C4 1 0.75000000 0.25000000 0.75000000 1.0
C C5 1 0.00000000 0.50000000 0.50000000 1.0
C C6 1 0.75000000 0.75000000 0.25000000 1.0
C C7 1 0.00000000 0.00000000 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.55325211,
0.38575752,
0.84511731
],
[
0.88663384,
0.71914366,
0.51179703
],
[
0.38671213,
0.96930053,
0.51171166
],
[
0.21993918,
0.05244709999999997,
0.17845544
],
[
0.72002506,
0.30261095,
0.17837353
],
[
0.0533304,
0.63591438,
0.84503194
]
] | [
[
2.381700615365563,
0,
-0.7170866160146204
],
[
-0.43388129064828157,
3.181082141619045,
-1.4361007979935707
],
[
0,
0,
4.30458
]
] | [
true,
true,
true
] |
C-79942-3138-59 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45073000
_cell_length_b 6.35941000
_cell_length_c 8.99593000
_cell_angle_alpha 121.85359000
_cell_angle_beta 98.26955000
_cell_angle_gamma 89.06785000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 117.55340324
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.50074227 0.78543175 0.73893902 1
C C1 1 0.35477772 0.85805700 0.22697834 1
C C2 1 0.44119088 0.30214620 0.55557879 1
C C3 1 0.37108606 0.72213921 0.31933617 1
C C4 1 0.99931789 0.07144677 0.67190291 1
C C5 1 0.97011344 0.96840013 1.03370975 1
C C6 1 0.80516511 0.36207435 0.99596436 1
C C7 1 0.89206598 0.68240794 0.37708604 1
C C8 1 0.51917988 0.99986300 0.71016358 1
C C9 1 0.32469272 0.14282569 0.35253880 1
C C10 1 0.50483916 0.13540988 1.10600572 1
C C11 1 0.70807341 0.54516344 0.94205460 1
C C12 1 0.35288839 0.31357857 1.04978392 1
C C13 1 0.12323128 0.53215043 0.83649989 1
C C14 1 1.03869832 0.77718353 0.83623480 1
C C15 1 0.77101870 0.24182745 0.30662322 1
C C16 1 0.42726355 0.54851366 0.55753098 1
C C17 1 -0.12061643 0.52125227 0.44907970 1
C C18 1 0.82576830 0.80068067 1.10874775 1
C C19 1 0.99619757 0.29139384 0.64963066 1
| -154.176064 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45073000
_cell_length_b 6.35941000
_cell_length_c 7.80928295
_cell_angle_alpha 101.91122268
_cell_angle_beta 98.76822805
_cell_angle_gamma 90.93215000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 117.55340324
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.49925773 0.04649273 0.26106098 1.0
C C1 1 0.64522228 0.63107866 0.77302166 1.0
C C2 1 0.55880912 0.74656741 0.44442121 1.0
C C3 1 0.62891394 0.40280304 0.68066383 1.0
C C4 1 0.00068211 0.39954386 0.32809709 1.0
C C5 1 0.02988656 0.93469038 0.96629025 1.0
C C6 1 0.19483489 0.36610999 0.00403564 1.0
C C7 1 0.10793402 0.30532190 0.62291396 1.0
C C8 1 0.48082012 0.28969942 0.28983642 1.0
C C9 1 0.67530728 0.79028689 0.64746120 1.0
C C10 1 0.49516084 0.02940416 0.89399428 1.0
C C11 1 0.29192659 0.60310884 0.05794540 1.0
C C12 1 0.64711161 0.26379465 0.95021608 1.0
C C13 1 0.87676872 0.69565054 0.16350011 1.0
C C14 1 0.96130168 0.94094873 0.16376520 1.0
C C15 1 0.22898130 0.93520423 0.69337678 1.0
C C16 1 0.57273645 0.99098268 0.44246902 1.0
C C17 1 0.12061643 0.07217257 0.55092030 1.0
C C18 1 0.17423170 0.69193292 0.89125225 1.0
C C19 1 0.00380243 0.64176318 0.35036934 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | [
[
0.50074227,
0.78543175,
0.73893902
],
[
0.35477772,
0.858057,
0.22697834
],
[
0.44119088,
0.3021462,
0.55557879
],
[
0.37108606,
0.72213921,
0.31933617
],
[
0.99931789,
0.07144677,
0.67190291
],
[
0.97011344,
0.96840013,
0.033709750000000094
],
[
0.80516511,
0.36207435,
0.99596436
],
[
0.89206598,
0.68240794,
0.37708604
],
[
0.51917988,
0.999863,
0.71016358
],
[
0.32469272,
0.14282569,
0.3525388
],
[
0.50483916,
0.13540988,
0.10600571999999997
],
[
0.70807341,
0.54516344,
0.9420546
],
[
0.35288839,
0.31357857,
0.04978392000000009
],
[
0.12323128,
0.53215043,
0.83649989
],
[
0.03869831999999995,
0.77718353,
0.8362348
],
[
0.7710187,
0.24182745,
0.30662322
],
[
0.42726355,
0.54851366,
0.55753098
],
[
0.87938357,
0.52125227,
0.4490797
],
[
0.8257683,
0.80068067,
0.10874775000000003
],
[
0.99619757,
0.29139384,
0.64963066
]
] | [
[
2.425248210898706,
0,
-0.35248921747001793
],
[
-0.38324825292010206,
5.388066490557571,
-3.3561817319782175
],
[
0,
0,
8.99593
]
] | [
true,
true,
true
] |
C-80153-8379-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37613000
_cell_length_b 4.60337000
_cell_length_c 4.07938000
_cell_angle_alpha 51.36215000
_cell_angle_beta 79.74349000
_cell_angle_gamma 66.45568000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.17357177
_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 1 0.60621356 0.85428548 0.66213528 1
C C1 1 0.41042168 0.48594661 0.50585767 1
C C2 1 0.26249433 0.21835712 0.93312513 1
C C3 1 0.77804907 0.19109053 0.48286929 1
C C4 1 0.92540475 0.45894524 1.05552875 1
C C5 1 0.58197083 0.82282409 0.32666794 1
C C6 1 0.03966420 0.67608406 0.18608791 1
C C7 1 0.14823059 0.00126527 0.80258255 1
| -154.226069 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37613000
_cell_length_b 3.79228584
_cell_length_c 4.07938000
_cell_angle_alpha 108.52781018
_cell_angle_beta 100.25651000
_cell_angle_gamma 107.05912771
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.17357177
_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 1 0.51212137 0.98426930 0.31653564 1.0
C C1 1 0.31632949 0.35260817 0.84115211 1.0
C C2 1 0.16840214 0.62019767 0.68147415 1.0
C C3 1 0.68367051 0.64739183 0.15884789 1.0
C C4 1 0.83159786 0.37980233 0.31852585 1.0
C C5 1 0.48787863 0.01573070 0.68346436 1.0
C C6 1 0.94557200 0.16247072 0.97078443 1.0
C C7 1 0.05442800 0.83752928 0.02921557 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.60621356,
0.85428548,
0.66213528
],
[
0.41042168,
0.48594661,
0.50585767
],
[
0.26249433,
0.21835712,
0.93312513
],
[
0.77804907,
0.19109053,
0.48286929
],
[
0.92540475,
0.45894524,
0.055528749999999905
],
[
0.58197083,
0.82282409,
0.32666794
],
[
0.0396642,
0.67608406,
0.18608791
],
[
0.14823059,
0.00126527,
0.80258255
]
] | [
[
3.3221810401259737,
0,
0.6011380153737591
],
[
1.3486158227073393,
3.3332429780817985,
2.87432461088023
],
[
0,
0,
4.07938
]
] | [
true,
true,
true
] |
C-76018-5190-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45667000
_cell_length_b 3.65845000
_cell_length_c 6.80559000
_cell_angle_alpha 83.62848000
_cell_angle_beta 111.17678000
_cell_angle_gamma 70.39047000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.81603933
_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 1 0.44127498 0.19128682 0.69672432 1
C C1 1 0.73644098 0.74492209 0.26921110 1
C C2 1 0.48515349 0.74540267 1.01848367 1
C C3 1 0.46001702 0.19176216 0.21722362 1
C C4 1 0.77801428 -0.01220240 0.93209866 1
C C5 1 0.76154630 0.29815780 0.07162014 1
C C6 1 0.78321536 0.29890319 0.59237210 1
C C7 1 0.44548129 0.50163637 0.35653250 1
| -154.276713 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89253191
_cell_length_b 2.45667000
_cell_length_c 6.34601067
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.32903259
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 103.63208329
_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 0.22304552 0.00000000 0.44782389 1.0
C C1 1 0.49986315 0.00000000 0.87533711 1.0
C C2 1 0.50013685 0.00000000 0.12466289 1.0
C C3 1 0.22328319 0.50000000 0.92732459 1.0
C C4 1 0.62130091 0.50000000 0.21244955 1.0
C C5 1 0.27671681 0.00000000 0.07267541 1.0
C C6 1 0.27695448 0.50000000 0.55217611 1.0
C C7 1 0.37869909 0.50000000 0.78755045 1.0
C C8 1 0.72304552 0.50000000 0.44782389 1.0
C C9 1 0.99986315 0.50000000 0.87533711 1.0
C C10 1 0.00013685 0.50000000 0.12466289 1.0
C C11 1 0.72328319 0.00000000 0.92732459 1.0
C C12 1 0.12130091 0.00000000 0.21244955 1.0
C C13 1 0.77671681 0.50000000 0.07267541 1.0
C C14 1 0.77695448 0.00000000 0.55217611 1.0
C C15 1 0.87869909 0.00000000 0.78755045 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.44127498,
0.19128682,
0.69672432
],
[
0.73644098,
0.74492209,
0.2692111
],
[
0.48515349,
0.74540267,
0.018483669999999952
],
[
0.46001702,
0.19176216,
0.21722362
],
[
0.77801428,
0.9877976,
0.93209866
],
[
0.7615463,
0.2981578,
0.07162014
],
[
0.78321536,
0.29890319,
0.5923721
],
[
0.44548129,
0.50163637,
0.3565325
]
] | [
[
2.2907717593135035,
0,
-0.8874639348343776
],
[
1.4740103600214245,
3.3236601618108237,
0.4059962928909087
],
[
0,
0,
6.80559
]
] | [
true,
true,
true
] |
C-57137-3912-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48429000
_cell_length_b 3.82447000
_cell_length_c 5.98238000
_cell_angle_alpha 68.27389000
_cell_angle_beta 102.03049000
_cell_angle_gamma 71.01565000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.29878264
_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 1 0.38812176 0.19807811 1.01201167 1
C C1 1 0.34616865 0.61448988 0.34001128 1
C C2 1 -0.08609074 0.92350490 0.78903955 1
C C3 1 1.00741385 0.12668316 0.17722271 1
C C4 1 0.57515446 0.43569818 0.62625098 1
C C5 1 0.06946224 0.55214242 0.73240474 1
C C6 1 0.85186087 0.49804564 0.23385753 1
C C7 1 0.53320135 0.85210995 -0.04574941 1
| -154.221331 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23289588
_cell_length_b 2.48429000
_cell_length_c 5.22221695
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.31860512
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.59764859
_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 0.39955571 0.50000000 0.47111946 1.0
C C1 1 0.02735002 0.50000000 0.14311985 1.0
C C2 1 0.14832838 0.50000000 0.69409158 1.0
C C3 1 0.35167162 0.00000000 0.30590842 1.0
C C4 1 0.47264998 0.00000000 0.85688015 1.0
C C5 1 0.36232702 0.50000000 0.75072639 1.0
C C6 1 0.13767298 0.00000000 0.24927361 1.0
C C7 1 0.10044429 0.00000000 0.52888054 1.0
C C8 1 0.89955571 0.00000000 0.47111946 1.0
C C9 1 0.52735002 0.00000000 0.14311985 1.0
C C10 1 0.64832838 0.00000000 0.69409158 1.0
C C11 1 0.85167162 0.50000000 0.30590842 1.0
C C12 1 0.97264998 0.50000000 0.85688015 1.0
C C13 1 0.86232702 0.00000000 0.75072639 1.0
C C14 1 0.63767298 0.50000000 0.24927361 1.0
C C15 1 0.60044429 0.50000000 0.52888054 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.38812176,
0.19807811,
0.012011669999999919
],
[
0.34616865,
0.61448988,
0.34001128
],
[
0.9139092600000001,
0.9235049,
0.78903955
],
[
0.007413850000000055,
0.12668316,
0.17722271
],
[
0.57515446,
0.43569818,
0.62625098
],
[
0.06946224,
0.55214242,
0.73240474
],
[
0.85186087,
0.49804564,
0.23385753
],
[
0.53320135,
0.85210995,
0.95425059
]
] | [
[
2.4297270961532136,
0,
-0.5178059890720398
],
[
1.5737815104868913,
3.1852100635422147,
1.4157045557809722
],
[
0,
0,
5.98238
]
] | [
true,
true,
true
] |
C-72726-1363-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34866000
_cell_length_b 2.46587000
_cell_length_c 6.11350000
_cell_angle_alpha 79.04009000
_cell_angle_beta 121.44713000
_cell_angle_gamma 110.87276000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.23989592
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.90444722 0.71969572 0.68782114 1
C C1 1 0.25495154 0.09879333 0.28876276 1
C C2 1 0.43509113 0.28843386 0.08499696 1
C C3 1 0.55281330 0.68421082 0.41377047 1
C C4 1 1.08126172 0.24600909 0.81135748 1
C C5 1 0.73329418 0.87442118 0.20996189 1
| -154.135945 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25830845
_cell_length_b 2.46587000
_cell_length_c 5.21798941
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.73746402
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 80.48790445
_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 0.23651760 0.50000000 0.56176817 1.0
C C1 1 0.61129895 0.50000000 0.96082655 1.0
C C2 1 0.30325165 0.00000000 0.16459235 1.0
C C3 1 0.19674835 0.50000000 0.83540765 1.0
C C4 1 0.26348240 0.00000000 0.43823183 1.0
C C5 1 0.38870105 0.50000000 0.03917345 1.0
C C6 1 0.73651760 0.00000000 0.56176817 1.0
C C7 1 0.11129895 0.00000000 0.96082655 1.0
C C8 1 0.80325165 0.50000000 0.16459235 1.0
C C9 1 0.69674835 0.00000000 0.83540765 1.0
C C10 1 0.76348240 0.50000000 0.43823183 1.0
C C11 1 0.88870104 0.00000000 0.03917345 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.90444722,
0.71969572,
0.68782114
],
[
0.25495154,
0.09879333,
0.28876276
],
[
0.43509113,
0.28843386,
0.08499696
],
[
0.5528133,
0.68421082,
0.41377047
],
[
0.08126172000000009,
0.24600909,
0.81135748
],
[
0.73329418,
0.87442118,
0.20996189
]
] | [
[
2.856815314754482,
0,
-1.7470346456164656
],
[
-0.7431379537452837,
2.3040121600990098,
0.4688163869993956
],
[
0,
0,
6.1135
]
] | [
true,
true,
true
] |
C-150743-8064-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42420000
_cell_length_b 7.56460000
_cell_length_c 8.97448000
_cell_angle_alpha 68.82772000
_cell_angle_beta 90.19076000
_cell_angle_gamma 80.77144000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 151.14372860
_cell_formula_units_Z 22
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.02678848 0.76547169 0.65951842 1
C C1 1 0.13614955 0.55323739 0.73394983 1
C C2 1 0.67826775 0.47838999 0.24691188 1
C C3 1 0.43844246 -0.03920811 0.89784880 1
C C4 1 0.98679923 0.86117349 0.91337217 1
C C5 1 0.47682616 0.86133438 0.61351942 1
C C6 1 0.37357723 0.06229507 0.53386223 1
C C7 1 0.48148040 0.86734150 0.23467894 1
C C8 1 0.38124700 0.06442974 0.21168511 1
C C9 1 0.67941721 0.46171805 0.53275662 1
C C10 1 0.33871507 0.16100224 0.87482385 1
C C11 1 0.72356899 0.36808468 0.41748336 1
C C12 1 0.83072864 0.16412956 0.18713096 1
C C13 1 0.79111612 0.25627873 0.87193978 1
C C14 1 0.68011326 0.47113248 0.83542009 1
C C15 1 0.72856706 0.36979976 0.13961949 1
C C16 1 0.16477257 0.49218803 0.59428122 1
C C17 1 0.02775972 0.77756548 0.23105274 1
C C18 1 0.82348766 0.16015479 0.49140808 1
C C19 1 1.09165057 0.64896492 0.99753487 1
C C20 1 0.64766582 0.53342968 0.98083727 1
C C21 1 0.11365405 0.60739705 0.18868248 1
| -154.18856 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.93337455
_cell_length_b 2.42420000
_cell_length_c 8.97448000
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.49685193
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C44
_cell_volume 302.28945645
_cell_formula_units_Z 44
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.97321152 0.00000000 0.34048158 1.0
C C1 1 0.86709437 0.00000000 0.26605017 1.0
C C2 1 0.82967067 0.50000000 0.75308812 1.0
C C3 1 0.07087162 0.50000000 0.10215120 1.0
C C4 1 0.02106242 0.00000000 0.08662783 1.0
C C5 1 0.02114286 0.50000000 0.38648058 1.0
C C6 1 0.62162321 0.00000000 0.46613777 1.0
C C7 1 0.02414642 0.50000000 0.76532106 1.0
C C8 1 0.62269054 0.00000000 0.78831489 1.0
C C9 1 0.82133470 0.50000000 0.46724338 1.0
C C10 1 0.67097679 0.00000000 0.12517615 1.0
C C11 1 0.77451801 0.50000000 0.58251664 1.0
C C12 1 0.67254046 0.50000000 0.81286904 1.0
C C13 1 0.71861504 0.50000000 0.12806022 1.0
C C14 1 0.82604192 0.50000000 0.16457991 1.0
C C15 1 0.77537555 0.50000000 0.86038051 1.0
C C16 1 0.83656969 0.00000000 0.40571878 1.0
C C17 1 0.97925841 0.00000000 0.76894726 1.0
C C18 1 0.67055307 0.50000000 0.50859192 1.0
C C19 1 0.91495814 0.00000000 0.00246513 1.0
C C20 1 0.85719051 0.50000000 0.01916273 1.0
C C21 1 0.89417420 0.00000000 0.81131752 1.0
C C22 1 0.47321152 0.50000000 0.34048158 1.0
C C23 1 0.36709437 0.50000000 0.26605017 1.0
C C24 1 0.32967067 0.00000000 0.75308812 1.0
C C25 1 0.57087162 0.00000000 0.10215120 1.0
C C26 1 0.52106242 0.50000000 0.08662783 1.0
C C27 1 0.52114286 0.00000000 0.38648058 1.0
C C28 1 0.12162321 0.50000000 0.46613777 1.0
C C29 1 0.52414643 0.00000000 0.76532106 1.0
C C30 1 0.12269054 0.50000000 0.78831489 1.0
C C31 1 0.32133470 0.00000000 0.46724338 1.0
C C32 1 0.17097679 0.50000000 0.12517615 1.0
C C33 1 0.27451801 0.00000000 0.58251664 1.0
C C34 1 0.17254046 0.00000000 0.81286904 1.0
C C35 1 0.21861504 0.00000000 0.12806022 1.0
C C36 1 0.32604192 0.00000000 0.16457991 1.0
C C37 1 0.27537555 0.00000000 0.86038051 1.0
C C38 1 0.33656969 0.50000000 0.40571878 1.0
C C39 1 0.47925841 0.50000000 0.76894726 1.0
C C40 1 0.17055307 0.00000000 0.50859192 1.0
C C41 1 0.41495814 0.50000000 0.00246513 1.0
C C42 1 0.35719051 0.00000000 0.01916273 1.0
C C43 1 0.39417420 0.50000000 0.81131752 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 22 | [
[
0.02678848,
0.76547169,
0.65951842
],
[
0.13614955,
0.55323739,
0.73394983
],
[
0.67826775,
0.47838999,
0.24691188
],
[
0.43844246,
0.96079189,
0.8978488
],
[
0.98679923,
0.86117349,
0.91337217
],
[
0.47682616,
0.86133438,
0.61351942
],
[
0.37357723,
0.06229507,
0.53386223
],
[
0.4814804,
0.8673415,
0.23467894
],
[
0.381247,
0.06442974,
0.21168511
],
[
0.67941721,
0.46171805,
0.53275662
],
[
0.33871507,
0.16100224,
0.87482385
],
[
0.72356899,
0.36808468,
0.41748336
],
[
0.83072864,
0.16412956,
0.18713096
],
[
0.79111612,
0.25627873,
0.87193978
],
[
0.68011326,
0.47113248,
0.83542009
],
[
0.72856706,
0.36979976,
0.13961949
],
[
0.16477257,
0.49218803,
0.59428122
],
[
0.02775972,
0.77756548,
0.23105274
],
[
0.82348766,
0.16015479,
0.49140808
],
[
0.0916505700000001,
0.64896492,
0.99753487
],
[
0.64766582,
0.53342968,
0.98083727
],
[
0.11365405,
0.60739705,
0.18868248
]
] | [
[
2.4241865640798927,
0,
-0.008071092523468023
],
[
1.222262366225167,
6.947279919780128,
2.732132790390961
],
[
0,
0,
8.97448
]
] | [
true,
true,
true
] |
C-53828-4519-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42289000
_cell_length_b 5.59364000
_cell_length_c 5.34795000
_cell_angle_alpha 88.30498000
_cell_angle_beta 90.00282000
_cell_angle_gamma 76.85569000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 70.54803112
_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 -0.04392390 0.70301576 0.76329757 1
C C1 1 0.47301550 0.67211815 0.88930635 1
C C2 1 0.54536514 0.53523953 0.13519238 1
C C3 1 0.13516878 0.36357756 0.14295105 1
C C4 1 0.20945116 0.22303676 0.90789131 1
C C5 1 0.47099008 0.67602404 0.37123676 1
C C6 1 0.95471748 0.70563132 0.49589537 1
C C7 1 0.72412922 1.19699887 0.51550697 1
C C8 1 0.72554616 0.19406307 0.78355068 1
C C9 1 0.20688799 0.22829763 0.38972607 1
| -154.183702 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42289000
_cell_length_b 5.34795000
_cell_length_c 5.56734061
_cell_angle_alpha 91.70425721
_cell_angle_beta 101.93010605
_cell_angle_gamma 89.99718000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 70.54803112
_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 0.36898188 0.87610470 0.25300844 1.0
C C1 1 0.85502367 0.75009592 0.22211083 1.0
C C2 1 0.79049470 0.50420989 0.08523222 1.0
C C3 1 0.20950530 0.49579011 0.91476778 1.0
C C4 1 0.14237795 0.73151096 0.77302945 1.0
C C5 1 0.85762205 0.26848904 0.22697055 1.0
C C6 1 0.37023882 0.14350690 0.25562400 1.0
C C7 1 0.63101812 0.12389530 0.74699156 1.0
C C8 1 0.62976118 0.85649310 0.74437600 1.0
C C9 1 0.14497633 0.24990408 0.77788917 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.9560761,
0.70301576,
0.76329757
],
[
0.4730155,
0.67211815,
0.88930635
],
[
0.54536514,
0.53523953,
0.13519238
],
[
0.13516878,
0.36357756,
0.14295105
],
[
0.20945116,
0.22303676,
0.90789131
],
[
0.47099008,
0.67602404,
0.37123676
],
[
0.95471748,
0.70563132,
0.49589537
],
[
0.72412922,
0.19699887000000005,
0.51550697
],
[
0.72554616,
0.19406307,
0.78355068
],
[
0.20688799,
0.22829763,
0.38972607
]
] | [
[
2.4228899970653477,
0,
-0.00011925049026842343
],
[
1.2720268798313115,
5.444573470284075,
0.16545631830012533
],
[
0,
0,
5.34795
]
] | [
true,
true,
true
] |
C-152585-9341-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45639000
_cell_length_b 2.53436000
_cell_length_c 6.91819000
_cell_angle_alpha 80.49202000
_cell_angle_beta 69.22254000
_cell_angle_gamma 90.72006000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.59578723
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.78312216 0.83939185 0.66512044 1
C C1 1 1.01385349 0.95353945 0.43448925 1
C C2 1 0.17590284 0.78280216 0.77171485 1
C C3 1 0.11672207 0.50123789 0.33084478 1
C C4 1 0.95340711 0.66794177 0.99354287 1
C C5 1 0.34639333 0.61317077 0.10025560 1
| -154.085367 | 10 | 10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53436000
_cell_length_b 2.45639000
_cell_length_c 6.46826799
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.45408059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.59899094
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.61311054 0.00000000 0.21756758 1.0
C C1 1 0.72725814 0.00000000 0.44819877 1.0
C C2 1 0.55652085 0.50000000 0.11097317 1.0
C C3 1 0.27274186 0.00000000 0.55180123 1.0
C C4 1 0.44347915 0.50000000 0.88902683 1.0
C C5 1 0.38688946 0.00000000 0.78243242 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.78312216,
0.83939185,
0.66512044
],
[
0.013853490000000024,
0.95353945,
0.43448925
],
[
0.17590284,
0.78280216,
0.77171485
],
[
0.11672207,
0.50123789,
0.33084478
],
[
0.95340711,
0.66794177,
0.99354287
],
[
0.34639333,
0.61317077,
0.1002556
]
] | [
[
2.2966394185345615,
0,
0.8713777672933997
],
[
-0.19290222553062303,
2.4920897679901675,
0.41863818419256466
],
[
0,
0,
6.91819
]
] | [
true,
true,
true
] |
C-134158-3120-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82078000
_cell_length_b 4.18732000
_cell_length_c 4.81947000
_cell_angle_alpha 74.85909000
_cell_angle_beta 116.97274000
_cell_angle_gamma 125.17141000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.87461468
_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 0.20624056 0.43051801 0.82085377 1
C C1 1 -0.08987803 0.20753575 0.50522343 1
C C2 1 -0.02439260 0.81903009 0.24492403 1
C C3 1 0.52174903 0.43059438 0.50537635 1
C C4 1 0.09461024 0.20731523 0.32082748 1
C C5 1 0.70618766 0.43062451 0.32077367 1
C C6 1 0.47620393 0.81903103 0.74549125 1
C C7 1 0.63994857 0.81908921 0.57999341 1
C C8 1 0.41017052 1.20741618 1.00531141 1
C C9 1 0.14058899 0.81908008 0.08063591 1
C C10 1 0.59476385 0.20741731 0.82090379 1
C C11 1 1.02190636 0.43070884 1.00545730 1
| -154.238578 | 71 | 71 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51948607
_cell_length_b 4.10923295
_cell_length_c 6.84570308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.87462615
_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 0.50000000 0.31546507 0.30582180 1.0
C C1 1 0.00000000 0.18453493 0.19417820 1.0
C C2 1 0.50000000 0.16439708 0.50000000 1.0
C C3 1 0.50000000 0.68453493 0.30582180 1.0
C C4 1 0.00000000 0.81546507 0.19417820 1.0
C C5 1 0.50000000 0.83560292 0.50000000 1.0
C C6 1 0.00000000 0.81546507 0.80582180 1.0
C C7 1 0.50000000 0.68453493 0.69417820 1.0
C C8 1 0.00000000 0.66439708 0.00000000 1.0
C C9 1 0.00000000 0.18453493 0.80582180 1.0
C C10 1 0.50000000 0.31546507 0.69417820 1.0
C C11 1 0.00000000 0.33560292 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.20624056,
0.43051801,
0.82085377
],
[
0.9101219700000001,
0.20753575,
0.50522343
],
[
0.9756074,
0.81903009,
0.24492403
],
[
0.52174903,
0.43059438,
0.50537635
],
[
0.09461024,
0.20731523,
0.32082748
],
[
0.70618766,
0.43062451,
0.32077367
],
[
0.47620393,
0.81903103,
0.74549125
],
[
0.63994857,
0.81908921,
0.57999341
],
[
0.41017052,
0.20741618000000006,
0.005311410000000016
],
[
0.14058899,
0.81908008,
0.08063591
],
[
0.59476385,
0.20741731,
0.82090379
],
[
0.021906360000000014,
0.43070884,
0.005457299999999998
]
] | [
[
4.296387224930228,
0,
-2.186544447720268
],
[
-2.1497801418601035,
3.4228511476771994,
1.0937020366209589
],
[
0,
0,
4.81947
]
] | [
true,
true,
true
] |
C-130501-2246-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49166000
_cell_length_b 4.35122000
_cell_length_c 3.59539000
_cell_angle_alpha 84.28779000
_cell_angle_beta 69.65748000
_cell_angle_gamma 73.36434000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01941857
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.10383866 0.12469869 0.56030435 1
C C1 1 0.47318549 0.12483157 0.81928399 1
C C2 1 0.18588387 0.33032103 0.18990641 1
C C3 1 0.57892372 0.54292472 0.18999265 1
C C4 1 0.66107097 0.74852553 0.81909658 1
C C5 1 0.29099819 0.74856396 0.56024272 1
| -154.196534 | 69 | 69 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49166000
_cell_length_b 6.74230460
_cell_length_c 8.33819573
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 140.07777501
_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 1 0.00000000 0.18583677 0.09384903 1.0
C C1 1 0.50000000 0.31416323 0.09384903 1.0
C C2 1 0.00000000 0.00000000 0.19666020 1.0
C C3 1 0.50000000 0.00000000 0.30333980 1.0
C C4 1 0.00000000 0.31416323 0.40615097 1.0
C C5 1 0.50000000 0.18583677 0.40615097 1.0
C C6 1 0.00000000 0.68583677 0.59384903 1.0
C C7 1 0.50000000 0.81416323 0.59384903 1.0
C C8 1 0.00000000 0.50000000 0.69666020 1.0
C C9 1 0.50000000 0.50000000 0.80333980 1.0
C C10 1 0.00000000 0.81416323 0.90615097 1.0
C C11 1 0.50000000 0.68583677 0.90615097 1.0
C C12 1 0.50000000 0.18583677 0.59384903 1.0
C C13 1 0.00000000 0.31416323 0.59384903 1.0
C C14 1 0.50000000 0.00000000 0.69666020 1.0
C C15 1 0.00000000 0.00000000 0.80333980 1.0
C C16 1 0.50000000 0.31416323 0.90615097 1.0
C C17 1 0.00000000 0.18583677 0.90615097 1.0
C C18 1 0.50000000 0.68583677 0.09384903 1.0
C C19 1 0.00000000 0.81416323 0.09384903 1.0
C C20 1 0.50000000 0.50000000 0.19666020 1.0
C C21 1 0.00000000 0.50000000 0.30333980 1.0
C C22 1 0.50000000 0.81416323 0.40615097 1.0
C C23 1 0.00000000 0.68583677 0.40615097 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.10383866000000008,
0.12469869,
0.56030435
],
[
0.47318549,
0.12483157,
0.81928399
],
[
0.18588387,
0.33032103,
0.18990641
],
[
0.57892372,
0.54292472,
0.18999265
],
[
0.66107097,
0.74852553,
0.81909658
],
[
0.29099819,
0.74856396,
0.56024272
]
] | [
[
2.3362581821259605,
0,
0.8661796938565943
],
[
1.1679794924711762,
4.169097862954486,
0.4330847523004111
],
[
0,
0,
3.59539
]
] | [
true,
true,
true
] |
C-40108-9032-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66932000
_cell_length_b 4.23018000
_cell_length_c 4.86252000
_cell_angle_alpha 89.87719000
_cell_angle_beta 67.22295000
_cell_angle_gamma 92.66224000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.49805993
_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 0.15794680 0.34204145 0.55912397 1
C C1 1 1.09428896 0.83822057 0.83306134 1
C C2 1 0.61756364 0.41681393 0.06467540 1
C C3 1 1.06681145 0.83393641 0.33853876 1
C C4 1 0.09861910 0.99153375 0.58206330 1
C C5 1 -0.02800799 0.48351057 0.36022463 1
C C6 1 0.22528703 0.34630063 0.05457969 1
C C7 1 0.57888922 0.41292628 0.35082104 1
C C8 1 0.03698293 0.48760742 0.85662377 1
C C9 1 0.13421175 -0.00464551 1.07432099 1
| -154.131425 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66932000
_cell_length_b 4.23018000
_cell_length_c 4.82627927
_cell_angle_alpha 87.85244749
_cell_angle_beta 68.27045294
_cell_angle_gamma 87.33776000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.49805993
_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 0.41173203 0.57278298 0.14874990 1.0
C C1 1 0.62201157 0.07660386 0.87481253 1.0
C C2 1 0.37690030 0.49801050 0.64319847 1.0
C C3 1 0.10001148 0.08088803 0.36933511 1.0
C C4 1 0.37798843 0.92339614 0.12518747 1.0
C C5 1 0.02687790 0.43131387 0.34764924 1.0
C C6 1 0.97312210 0.56868613 0.65235076 1.0
C C7 1 0.62309970 0.50198950 0.35680153 1.0
C C8 1 0.58826797 0.42721702 0.85125010 1.0
C C9 1 0.89998852 0.91911197 0.63066489 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.1579468,
0.34204145,
0.55912397
],
[
0.09428896000000009,
0.83822057,
0.83306134
],
[
0.61756364,
0.41681393,
0.0646754
],
[
0.0668114500000001,
0.83393641,
0.33853876
],
[
0.0986191,
0.99153375,
0.5820633
],
[
0.97199201,
0.48351057,
0.36022463
],
[
0.22528703,
0.34630063,
0.05457969
],
[
0.57888922,
0.41292628,
0.35082104
],
[
0.03698293,
0.48760742,
0.85662377
],
[
0.13421175,
0.99535449,
0.07432098999999992
]
] | [
[
3.3831801819015443,
0,
1.420563662490574
],
[
-0.2169092300451679,
4.224605426020431,
0.009067125230098678
],
[
0,
0,
4.86252
]
] | [
true,
true,
true
] |
C-40138-885-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95858000
_cell_length_b 4.57232000
_cell_length_c 5.94643000
_cell_angle_alpha 69.72855000
_cell_angle_beta 74.52121000
_cell_angle_gamma 74.11090000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.24394235
_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 1.03312878 0.70238656 0.81160377 1
C C1 1 0.78500668 0.56611538 0.05356273 1
C C2 1 0.68843355 0.27201352 0.15762304 1
C C3 1 0.23014911 0.57978276 0.61300200 1
C C4 1 0.24312192 0.25856390 0.59909031 1
C C5 1 0.03812475 1.02699582 0.79870282 1
C C6 1 0.44011982 0.13594056 0.40033931 1
C C7 1 0.43523364 0.81097064 0.41320076 1
C C8 1 0.65895345 0.78141565 0.18299676 1
C C9 1 0.81550910 1.05620421 0.02881191 1
| -154.181755 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95858000
_cell_length_b 4.57232000
_cell_length_c 5.89259994
_cell_angle_alpha 102.24982304
_cell_angle_beta 103.45987375
_cell_angle_gamma 105.88910000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.24394235
_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 0.99786329 0.28322300 0.79436777 1.0
C C1 1 0.00402643 0.14695182 0.55240881 1.0
C C2 1 0.99597357 0.85304818 0.44759119 1.0
C C3 1 0.99944473 0.16061920 0.99296954 1.0
C C4 1 0.00055527 0.83938080 0.00703046 1.0
C C5 1 0.00576827 0.60783226 0.80726872 1.0
C C6 1 0.00213671 0.71677700 0.20563223 1.0
C C7 1 0.99423173 0.39216774 0.19273128 1.0
C C8 1 0.00064563 0.36225209 0.42297478 1.0
C C9 1 0.99935437 0.63774791 0.57702522 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.03312877999999997,
0.70238656,
0.81160377
],
[
0.78500668,
0.56611538,
0.05356273
],
[
0.68843355,
0.27201352,
0.15762304
],
[
0.23014911,
0.57978276,
0.613002
],
[
0.24312192,
0.2585639,
0.59909031
],
[
0.03812475,
0.026995820000000004,
0.79870282
],
[
0.44011982,
0.13594056,
0.40033931
],
[
0.43523364,
0.81097064,
0.41320076
],
[
0.65895345,
0.78141565,
0.18299676
],
[
0.8155091,
0.05620420999999998,
0.02881191
]
] | [
[
2.8512702757090342,
0,
0.7895906732340042
],
[
0.8602087667217084,
4.2019728896729305,
1.5841637839910512
],
[
0,
0,
5.94643
]
] | [
true,
true,
true
] |
C-13651-5621-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22816000
_cell_length_b 3.48427000
_cell_length_c 4.85888000
_cell_angle_alpha 66.06654000
_cell_angle_beta 89.97164000
_cell_angle_gamma 52.54883000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.85933845
_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 1 1.07152160 -0.06150734 0.69050030 1
C C1 1 0.33268464 0.09782664 0.64174707 1
C C2 1 0.65138191 0.78343605 -0.02372113 1
C C3 1 0.56897975 -0.05639199 0.42720320 1
C C4 1 0.98970079 0.78400413 0.47624445 1
C C5 1 0.41506027 0.93798715 0.19072370 1
C C6 1 0.91252104 0.94299764 -0.07265600 1
C C7 1 -0.00554961 1.09726153 0.14179341 1
| -154.110918 | 15 | 15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53213568
_cell_length_b 4.22816000
_cell_length_c 4.85888000
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.70578101
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.71882389
_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 0.75127093 0.67177065 0.88164855 1.0
C C1 1 0.67160394 0.33094062 0.83289532 1.0
C C2 1 0.82839606 0.16905938 0.16710468 1.0
C C3 1 0.24872907 0.67177065 0.61835145 1.0
C C4 1 0.32839606 0.33094062 0.66710468 1.0
C C5 1 0.25127093 0.82822935 0.38164855 1.0
C C6 1 0.74872907 0.82822935 0.11835145 1.0
C C7 1 0.67160394 0.66905938 0.33289532 1.0
C C8 1 0.25127093 0.17177065 0.88164855 1.0
C C9 1 0.17160394 0.83094062 0.83289532 1.0
C C10 1 0.32839606 0.66905938 0.16710468 1.0
C C11 1 0.74872907 0.17177065 0.61835145 1.0
C C12 1 0.82839606 0.83094062 0.66710468 1.0
C C13 1 0.75127093 0.32822935 0.38164855 1.0
C C14 1 0.24872907 0.32822935 0.11835145 1.0
C C15 1 0.17160394 0.16905938 0.33289532 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.07152160000000007,
0.93849266,
0.6905003
],
[
0.33268464,
0.09782664,
0.64174707
],
[
0.65138191,
0.78343605,
0.97627887
],
[
0.56897975,
0.9436080099999999,
0.4272032
],
[
0.98970079,
0.78400413,
0.47624445
],
[
0.41506027,
0.93798715,
0.1907237
],
[
0.91252104,
0.94299764,
0.927344
],
[
0.99445039,
0.09726152999999993,
0.14179341
]
] | [
[
4.228159482049094,
0,
0.0020928349997626113
],
[
2.1180332121779486,
2.378263928423528,
1.413482731330896
],
[
0,
0,
4.85888
]
] | [
true,
true,
true
] |
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