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
listlengths 6
24
| natoms
int64 6
24
| positions
listlengths 6
24
| cell
listlengths 3
3
| pbc
listlengths 3
3
|
|---|---|---|---|---|---|---|---|---|---|---|
C-170362-9529-35
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42762000
_cell_length_b 4.22819000
_cell_length_c 4.87854000
_cell_angle_alpha 92.70827000
_cell_angle_beta 119.86280000
_cell_angle_gamma 89.97720000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.36249396
_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 0.31242939 0.74379058 0.55589002 1
C C1 1 0.30529846 0.66094629 1.04910667 1
C C2 1 -0.10459233 0.25094070 0.63866632 1
C C3 1 0.95565446 0.60081780 0.69908198 1
C C4 1 -0.03794530 0.68376905 0.20597014 1
C C5 1 0.37341592 0.09406568 0.61655598 1
| -154.31009 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81685909
_cell_length_b 6.14150964
_cell_length_c 2.42762000
_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 86.72501595
_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 0.07159598 0.75000000 1.0
C C1 1 0.20518618 0.28356551 0.25000000 1.0
C C2 1 0.29481382 0.78356551 0.25000000 1.0
C C3 1 0.50000000 0.92840402 0.25000000 1.0
C C4 1 0.29481382 0.21643449 0.75000000 1.0
C C5 1 0.20518618 0.71643449 0.75000000 1.0
C C6 1 0.00000000 0.57159598 0.75000000 1.0
C C7 1 0.70518618 0.78356551 0.25000000 1.0
C C8 1 0.79481382 0.28356551 0.25000000 1.0
C C9 1 0.00000000 0.42840402 0.25000000 1.0
C C10 1 0.79481382 0.71643449 0.75000000 1.0
C C11 1 0.70518618 0.21643449 0.75000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.31242939,
0.74379058,
0.55589002
],
[
0.30529846,
0.66094629,
0.04910667000000002
],
[
0.89540767,
0.2509407,
0.63866632
],
[
0.95565446,
0.6008178,
0.69908198
],
[
0.9620547,
0.68376905,
0.20597014
],
[
0.37341592,
0.09406568,
0.61655598
]
] |
[
[
2.105281139754345,
0,
-1.2087721815936388
],
[
-0.11276856360125632,
4.221961632517928,
-0.19978463582032233
],
[
0,
0,
4.87854
]
] |
[
true,
true,
true
] |
C-136249-3748-41
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54610000
_cell_length_b 3.54692000
_cell_length_c 5.62542000
_cell_angle_alpha 94.50991000
_cell_angle_beta 85.46643000
_cell_angle_gamma 60.59445000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.88208879
_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 0.64054982 0.83437241 0.24841426 1
C C1 1 0.76875723 0.14616429 0.37287363 1
C C2 1 0.83347466 0.36728653 0.17109644 1
C C3 1 -0.06183113 0.96086670 0.77432309 1
C C4 1 0.58333542 0.31549749 0.97124365 1
C C5 1 0.45788110 0.01748403 0.49655015 1
C C6 1 0.37546740 0.75286837 0.87253305 1
C C7 1 0.33463357 0.09736472 0.07134616 1
C C8 1 -0.00936804 1.21041041 0.57390134 1
C C9 1 0.72082358 0.71151914 0.67403313 1
| -154.126542 | 5 | 5 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57832799
_cell_length_b 6.12425524
_cell_length_c 5.62542000
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.99061256
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 121.76418639
_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 0.40866564 0.42570677 0.37593205 1.0
C C1 1 0.00000000 0.14570642 0.50000000 1.0
C C2 1 0.07866028 0.28862625 0.29861423 1.0
C C3 1 0.32310326 0.63776344 0.90184088 1.0
C C4 1 0.17689674 0.13776344 0.09815912 1.0
C C5 1 0.09133436 0.92570677 0.62406795 1.0
C C6 1 0.50000000 0.25241354 0.00000000 1.0
C C7 1 0.19311992 0.90424480 0.19886395 1.0
C C8 1 0.92133972 0.28862625 0.70138577 1.0
C C9 1 0.30688008 0.40424480 0.80113605 1.0
C C10 1 0.90866564 0.92570677 0.37593205 1.0
C C11 1 0.50000000 0.64570642 0.50000000 1.0
C C12 1 0.57866028 0.78862625 0.29861423 1.0
C C13 1 0.82310326 0.13776344 0.90184088 1.0
C C14 1 0.67689674 0.63776344 0.09815912 1.0
C C15 1 0.59133436 0.42570677 0.62406795 1.0
C C16 1 0.00000000 0.75241354 0.00000000 1.0
C C17 1 0.69311992 0.40424480 0.19886395 1.0
C C18 1 0.42133972 0.78862625 0.70138577 1.0
C C19 1 0.80688008 0.90424480 0.80113605 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.64054982,
0.83437241,
0.24841426
],
[
0.76875723,
0.14616429,
0.37287363
],
[
0.83347466,
0.36728653,
0.17109644
],
[
0.93816887,
0.9608667,
0.77432309
],
[
0.58333542,
0.31549749,
0.97124365
],
[
0.4578811,
0.01748403,
0.49655015
],
[
0.3754674,
0.75286837,
0.87253305
],
[
0.33463357,
0.09736472,
0.07134616
],
[
0.99063196,
0.21041040999999994,
0.57390134
],
[
0.72082358,
0.71151914,
0.67403313
]
] |
[
[
3.5350049370916716,
0,
0.28029503159618824
],
[
1.7690758801158672,
3.0615726287517186,
-0.2788997233246421
],
[
0,
0,
5.62542
]
] |
[
true,
true,
true
] |
C-9636-6240-4
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45705000
_cell_length_b 3.66479000
_cell_length_c 6.86673000
_cell_angle_alpha 97.51265000
_cell_angle_beta 110.93425000
_cell_angle_gamma 109.59831000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.15178842
_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 0.70044695 0.28855417 1.00770034 1
C C1 1 0.04459534 0.18750153 0.90226904 1
C C2 1 0.72154467 0.29462101 0.52784059 1
C C3 1 1.03408406 0.48687110 0.24383259 1
C C4 1 0.74376849 0.73347977 0.33052979 1
C C5 1 0.99717318 0.74317609 0.57869053 1
C C6 1 0.02035663 0.18236048 0.38201022 1
C C7 1 0.70695298 -0.01154625 0.66570680 1
| -154.285983 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90495814
_cell_length_b 2.45705000
_cell_length_c 6.41346543
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.54691556
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 104.30359335
_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 0.77531617 0.00000000 0.05271565 1.0
C C1 1 0.72468383 0.50000000 0.94728435 1.0
C C2 1 0.77834958 0.50000000 0.57285590 1.0
C C3 1 0.87447463 0.00000000 0.28884790 1.0
C C4 1 0.99777896 0.50000000 0.37554510 1.0
C C5 1 0.00222104 0.50000000 0.62445490 1.0
C C6 1 0.72165042 0.00000000 0.42714410 1.0
C C7 1 0.12552537 0.00000000 0.71115210 1.0
C C8 1 0.27531617 0.50000000 0.05271565 1.0
C C9 1 0.22468383 0.00000000 0.94728435 1.0
C C10 1 0.27834958 0.00000000 0.57285590 1.0
C C11 1 0.37447463 0.50000000 0.28884790 1.0
C C12 1 0.49777896 0.00000000 0.37554510 1.0
C C13 1 0.50222104 0.00000000 0.62445490 1.0
C C14 1 0.22165042 0.50000000 0.42714410 1.0
C C15 1 0.62552537 0.50000000 0.71115210 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.70044695,
0.28855417,
0.007700339999999972
],
[
0.04459534,
0.18750153,
0.90226904
],
[
0.72154467,
0.29462101,
0.52784059
],
[
0.03408406000000008,
0.4868711,
0.24383259
],
[
0.74376849,
0.73347977,
0.33052979
],
[
0.99717318,
0.74317609,
0.57869053
],
[
0.02035663,
0.18236048,
0.38201022
],
[
0.70695298,
0.98845375,
0.6657068
]
] |
[
[
2.2948627297178623,
0,
-0.8778950701831527
],
[
-1.499433472535096,
3.3095010412508437,
-0.47915327766897503
],
[
0,
0,
6.86673
]
] |
[
true,
true,
true
] |
C-28256-8272-4
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38181000
_cell_length_b 4.08600000
_cell_length_c 3.61405000
_cell_angle_alpha 104.21085000
_cell_angle_beta 104.08253000
_cell_angle_gamma 99.82095000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.52579798
_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 0.76294670 0.55854350 0.53800924 1
C C1 1 0.45935768 0.24710940 0.50293367 1
C C2 1 0.45925021 0.24724116 0.88373405 1
C C3 1 0.26625031 0.05615467 0.09692831 1
C C4 1 -0.04398111 0.74956574 -0.05596776 1
C C5 1 0.76263741 0.55831753 0.15686870 1
| -154.141606 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38181000
_cell_length_b 3.61405000
_cell_length_c 4.08600000
_cell_angle_alpha 104.21085000
_cell_angle_beta 99.82095000
_cell_angle_gamma 104.08253000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.52579798
_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 0.84820549 0.98246221 0.34428295 1.0
C C1 1 0.15179451 0.01753779 0.65571705 1.0
C C2 1 0.15190198 0.63673740 0.65558529 1.0
C C3 1 0.34490188 0.42354315 0.84667178 1.0
C C4 1 0.65509812 0.57645685 0.15332822 1.0
C C5 1 0.84809802 0.36326260 0.34441471 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.7629467,
0.5585435,
0.53800924
],
[
0.45935768,
0.2471094,
0.50293367
],
[
0.45925021,
0.24724116,
0.88373405
],
[
0.26625031,
0.05615467,
0.09692831
],
[
0.95601889,
0.74956574,
0.94403224
],
[
0.76263741,
0.55831753,
0.1568687
]
] |
[
[
3.280173929788636,
0,
-0.8228595666545894
],
[
-0.9701732890725582,
3.840312249308429,
-1.003076077364906
],
[
0,
0,
3.61405
]
] |
[
true,
true,
true
] |
C-189724-308-24
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27801000
_cell_length_b 4.95788000
_cell_length_c 4.28378000
_cell_angle_alpha 106.14579000
_cell_angle_beta 117.83319000
_cell_angle_gamma 105.59311000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 68.15097995
_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 0.51434196 0.61029003 0.43272986 1
C C1 1 0.46825756 0.55773486 0.04750846 1
C C2 1 0.75235431 0.46394249 0.67039476 1
C C3 1 0.13809314 0.51806851 0.71737498 1
C C4 1 0.85393182 0.61151271 0.09452705 1
C C5 1 0.92078103 1.11702375 1.08025753 1
C C6 1 0.68510599 0.95780760 0.68440526 1
C C7 1 0.50086453 0.11647106 0.49958422 1
C C8 1 0.09164224 0.46485433 0.33187670 1
C C9 1 0.10535793 0.95861226 0.26525527 1
| -154.111857 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42032908
_cell_length_b 7.33246017
_cell_length_c 4.57222100
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.10787112
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 136.30432339
_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 0.69217994 0.33081195 0.07317377 1.0
C C1 1 0.85527767 0.50000000 0.02061860 1.0
C C2 1 0.30782006 0.33081195 0.92682623 1.0
C C3 1 0.14472233 0.50000000 0.97938140 1.0
C C4 1 0.19217994 0.16918805 0.07317377 1.0
C C5 1 0.67193030 0.21026765 0.57990749 1.0
C C6 1 0.82806970 0.28973235 0.42009251 1.0
C C7 1 0.17193030 0.28973235 0.57990749 1.0
C C8 1 0.80782006 0.16918805 0.92682623 1.0
C C9 1 0.32806970 0.21026765 0.42009251 1.0
C C10 1 0.19217994 0.83081195 0.07317377 1.0
C C11 1 0.35527767 0.00000000 0.02061860 1.0
C C12 1 0.80782006 0.83081195 0.92682623 1.0
C C13 1 0.64472233 0.00000000 0.97938140 1.0
C C14 1 0.69217994 0.66918805 0.07317377 1.0
C C15 1 0.17193030 0.71026765 0.57990749 1.0
C C16 1 0.32806970 0.78973235 0.42009251 1.0
C C17 1 0.67193030 0.78973235 0.57990749 1.0
C C18 1 0.30782006 0.66918805 0.92682623 1.0
C C19 1 0.82806970 0.71026765 0.42009251 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.51434196,
0.61029003,
0.43272986
],
[
0.46825756,
0.55773486,
0.04750846
],
[
0.75235431,
0.46394249,
0.67039476
],
[
0.13809314,
0.51806851,
0.71737498
],
[
0.85393182,
0.61151271,
0.09452705
],
[
0.92078103,
0.11702374999999998,
0.08025752999999991
],
[
0.68510599,
0.9578076,
0.68440526
],
[
0.50086453,
0.11647106,
0.49958422
],
[
0.09164224,
0.46485433,
0.3318767
],
[
0.10535793,
0.95861226,
0.26525527
]
] |
[
[
3.783089849998895,
0,
-1.9973984947764774
],
[
-2.2349738463742153,
4.205312653858207,
-1.3786991998704046
],
[
0,
0,
4.28378
]
] |
[
true,
true,
true
] |
C-136258-6886-38
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83285000
_cell_length_b 4.88361000
_cell_length_c 3.67147000
_cell_angle_alpha 103.04614000
_cell_angle_beta 112.05789000
_cell_angle_gamma 109.18404000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.55589780
_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 0.91282947 0.87598322 0.72600926 1
C C1 1 0.39230756 0.38301328 0.27082168 1
C C2 1 0.03902211 0.73309945 1.03997573 1
C C3 1 0.57369490 0.22537802 0.41631333 1
C C4 1 0.88317249 0.38184252 0.79114304 1
C C5 1 0.54245396 0.73081124 0.47954358 1
C C6 1 0.41708266 0.87328551 0.16445323 1
C C7 1 0.06428079 0.22402439 0.93613927 1
C C8 1 0.08517621 0.80555431 0.47823101 1
C C9 1 0.37075435 0.80337237 0.72697386 1
| -154.144708 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67147000
_cell_length_b 4.83285000
_cell_length_c 4.88361000
_cell_angle_alpha 109.18404000
_cell_angle_beta 103.04614000
_cell_angle_gamma 112.05789000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.55589780
_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 0.62323284 0.68518775 0.57258599 1.0
C C1 1 0.16804526 0.16466585 0.07961605 1.0
C C2 1 0.93719931 0.81138039 0.42970222 1.0
C C3 1 0.31353691 0.34605319 0.92198079 1.0
C C4 1 0.68646309 0.65394681 0.07801921 1.0
C C5 1 0.37676716 0.31481225 0.42741401 1.0
C C6 1 0.06280069 0.18861961 0.57029778 1.0
C C7 1 0.83195474 0.83533415 0.92038395 1.0
C C8 1 0.37545459 0.85753449 0.50215708 1.0
C C9 1 0.62454541 0.14246551 0.49784292 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.91282947,
0.87598322,
0.72600926
],
[
0.39230756,
0.38301328,
0.27082168
],
[
0.03902211,
0.73309945,
0.0399757300000001
],
[
0.5736949,
0.22537802,
0.41631333
],
[
0.88317249,
0.38184252,
0.79114304
],
[
0.54245396,
0.73081124,
0.47954358
],
[
0.41708266,
0.87328551,
0.16445323
],
[
0.06428079,
0.22402439,
0.93613927
],
[
0.08517621,
0.80555431,
0.47823101
],
[
0.37075435,
0.80337237,
0.72697386
]
] |
[
[
4.4791090111681156,
0,
-1.8149439629290451
],
[
-2.178206388006729,
4.229629675691144,
-1.1024048121536394
],
[
0,
0,
3.67147
]
] |
[
true,
true,
true
] |
C-34629-5612-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48418000
_cell_length_b 4.15879000
_cell_length_c 6.95678000
_cell_angle_alpha 89.98902000
_cell_angle_beta 110.91204000
_cell_angle_gamma 90.00712000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.13753555
_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 0.76768539 0.90717904 0.86831784 1
C C1 1 0.55175690 0.60117957 0.15464259 1
C C2 1 0.22703328 0.40691650 0.83050561 1
C C3 1 0.70978679 -0.12311414 0.31069419 1
C C4 1 0.20518265 0.10115814 0.30617156 1
C C5 1 0.33225981 0.72888535 0.93356773 1
C C6 1 0.99282395 0.40722345 0.59310630 1
C C7 1 0.53153094 0.90735472 0.63043024 1
C C8 1 0.93930060 0.75498228 0.53803032 1
C C9 1 0.04745682 0.37696722 0.15042828 1
C C10 1 0.42767013 0.22918859 0.52715095 1
C C11 1 0.81987613 0.25478869 0.92352860 1
| -154.42669 | 31 | 31 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48418000
_cell_length_b 4.15879000
_cell_length_c 6.49853344
_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 67.13753781
_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 0.90717904 0.86239423 1.0
C C1 1 0.00000000 0.60117957 0.57606948 1.0
C C2 1 0.00000000 0.40691650 0.90020646 1.0
C C3 1 0.00000000 0.87688586 0.42001788 1.0
C C4 1 0.50000000 0.10117957 0.42393052 1.0
C C5 1 0.00000000 0.72888535 0.79714434 1.0
C C6 1 0.00000000 0.40717904 0.13760577 1.0
C C7 1 0.50000000 0.90691650 0.09979354 1.0
C C8 1 0.00000000 0.75498228 0.19268175 1.0
C C9 1 0.50000000 0.37688586 0.57998212 1.0
C C10 1 0.50000000 0.22888535 0.20285566 1.0
C C11 1 0.50000000 0.25498228 0.80731825 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.76768539,
0.90717904,
0.86831784
],
[
0.5517569,
0.60117957,
0.15464259
],
[
0.22703328,
0.4069165,
0.83050561
],
[
0.70978679,
0.87688586,
0.31069419
],
[
0.20518265,
0.10115814,
0.30617156
],
[
0.33225981,
0.72888535,
0.93356773
],
[
0.99282395,
0.40722345,
0.5931063
],
[
0.53153094,
0.90735472,
0.63043024
],
[
0.9393006,
0.75498228,
0.53803032
],
[
0.04745682,
0.37696722,
0.15042828
],
[
0.42767013,
0.22918859,
0.52715095
],
[
0.81987613,
0.25478869,
0.9235286
]
] |
[
[
2.3205457955077993,
0,
-0.8866890567448515
],
[
-0.00024871623778704375,
4.158789916197407,
0.000796978665943782
],
[
0,
0,
6.95678
]
] |
[
true,
true,
true
] |
C-145343-7716-23
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94281000
_cell_length_b 4.77562000
_cell_length_c 5.02807000
_cell_angle_alpha 81.49401000
_cell_angle_beta 80.02454000
_cell_angle_gamma 86.73627000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.17075291
_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 0.89888666 0.20762031 0.23303780 1
C C1 1 0.73827003 0.96532695 0.30730961 1
C C2 1 0.45437545 0.46237916 0.04941116 1
C C3 1 0.36931495 0.99298519 0.90307163 1
C C4 1 0.36882783 -0.00705151 0.40355598 1
C C5 1 0.18215832 0.70972537 0.49442501 1
C C6 1 0.69486259 0.46761660 0.27635594 1
C C7 1 0.45472948 0.46258098 0.54854987 1
C C8 1 0.89903704 0.20701109 0.73482870 1
C C9 1 -0.05851649 0.70514796 0.26529398 1
C C10 1 -0.05841492 0.70448901 0.76667738 1
C C11 1 0.26920147 0.17872152 0.13957461 1
C C12 1 0.26953822 0.17876485 0.63961681 1
C C13 1 0.73859164 0.96466654 0.80960729 1
C C14 1 0.69492776 0.46709933 0.77732244 1
C C15 1 0.18288427 0.70958216 0.99352958 1
| -154.129734 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51403500
_cell_length_b 3.94281000
_cell_length_c 4.77562000
_cell_angle_alpha 86.73627000
_cell_angle_beta 81.49401000
_cell_angle_gamma 80.02454000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.08537646
_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 0.42547480 0.58026551 0.12115948 1.0
C C1 1 0.57452520 0.41973449 0.87884052 1.0
C C2 1 0.05556933 0.13585612 0.37632385 1.0
C C3 1 0.76423591 0.05037505 0.90681062 1.0
C C4 1 0.94443067 0.86414388 0.62367615 1.0
C C5 1 0.51128668 0.37619883 0.38120174 1.0
C C6 1 0.48871332 0.62380117 0.61879826 1.0
C C7 1 0.23576409 0.94962495 0.09318938 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 |
[
[
0.89888666,
0.20762031,
0.2330378
],
[
0.73827003,
0.96532695,
0.30730961
],
[
0.45437545,
0.46237916,
0.04941116
],
[
0.36931495,
0.99298519,
0.90307163
],
[
0.36882783,
0.99294849,
0.40355598
],
[
0.18215832,
0.70972537,
0.49442501
],
[
0.69486259,
0.4676166,
0.27635594
],
[
0.45472948,
0.46258098,
0.54854987
],
[
0.89903704,
0.20701109,
0.7348287
],
[
0.94148351,
0.70514796,
0.26529398
],
[
0.94158508,
0.70448901,
0.76667738
],
[
0.26920147,
0.17872152,
0.13957461
],
[
0.26953822,
0.17876485,
0.63961681
],
[
0.73859164,
0.96466654,
0.80960729
],
[
0.69492776,
0.46709933,
0.77732244
],
[
0.18288427,
0.70958216,
0.99352958
]
] |
[
[
3.8832027437338983,
0,
0.6829986435985986
],
[
0.15181810594553521,
4.720649478345802,
0.7063753603436489
],
[
0,
0,
5.02807
]
] |
[
true,
true,
true
] |
C-134171-9685-18
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46273000
_cell_length_b 6.31055000
_cell_length_c 5.55409000
_cell_angle_alpha 101.30602000
_cell_angle_beta 116.34265000
_cell_angle_gamma 101.24278000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.84192077
_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 0.88663131 0.30233770 0.60435211 1
C C1 1 -0.05501715 0.70485034 0.46146825 1
C C2 1 0.80457570 0.16940409 0.08936849 1
C C3 1 0.03293700 0.94686054 0.42818095 1
C C4 1 0.53499503 0.43787341 0.68498310 1
C C5 1 0.67367123 0.93210264 0.07686809 1
C C6 1 0.58777617 0.67203205 0.62044046 1
C C7 1 0.69840127 1.07371486 0.53001339 1
C C8 1 0.40188094 0.28399486 0.12959000 1
C C9 1 0.92495768 0.57336915 1.00800519 1
C C10 1 0.55392568 0.53152879 0.15794077 1
C C11 1 0.98198235 0.80111307 0.95093130 1
| -154.245007 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.37889945
_cell_length_b 2.46273000
_cell_length_c 4.97733346
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.75215598
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 143.68385145
_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 0.47994150 0.50000000 0.39564789 1.0
C C1 1 0.27868518 0.50000000 0.53853175 1.0
C C2 1 0.54640830 0.00000000 0.91063151 1.0
C C3 1 0.15768008 0.50000000 0.57181905 1.0
C C4 1 0.41217364 0.00000000 0.31501690 1.0
C C5 1 0.16505903 0.50000000 0.92313191 1.0
C C6 1 0.29509432 0.00000000 0.37955954 1.0
C C7 1 0.59425292 0.50000000 0.46998661 1.0
C C8 1 0.48911292 0.50000000 0.87041000 1.0
C C9 1 0.34442577 0.00000000 0.99199481 1.0
C C10 1 0.36534596 0.50000000 0.84205923 1.0
C C11 1 0.23055381 0.00000000 0.04906870 1.0
C C12 1 0.97994150 0.00000000 0.39564789 1.0
C C13 1 0.77868518 0.00000000 0.53853175 1.0
C C14 1 0.04640830 0.50000000 0.91063151 1.0
C C15 1 0.65768008 0.00000000 0.57181905 1.0
C C16 1 0.91217364 0.50000000 0.31501690 1.0
C C17 1 0.66505903 0.00000000 0.92313191 1.0
C C18 1 0.79509432 0.50000000 0.37955954 1.0
C C19 1 0.09425292 0.00000000 0.46998661 1.0
C C20 1 0.98911292 0.00000000 0.87041000 1.0
C C21 1 0.84442577 0.50000000 0.99199481 1.0
C C22 1 0.86534596 0.00000000 0.84205923 1.0
C C23 1 0.73055381 0.50000000 0.04906870 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.88663131,
0.3023377,
0.60435211
],
[
0.94498285,
0.70485034,
0.46146825
],
[
0.8045757,
0.16940409,
0.08936849
],
[
0.032937,
0.94686054,
0.42818095
],
[
0.53499503,
0.43787341,
0.6849831
],
[
0.67367123,
0.93210264,
0.07686809
],
[
0.58777617,
0.67203205,
0.62044046
],
[
0.69840127,
0.07371485999999994,
0.53001339
],
[
0.40188094,
0.28399486,
0.12959
],
[
0.92495768,
0.57336915,
0.008005189999999995
],
[
0.55392568,
0.53152879,
0.15794077
],
[
0.98198235,
0.80111307,
0.9509313
]
] |
[
[
2.2069911707122234,
0,
-1.0928078629376212
],
[
-1.9855136820861865,
5.86090155300516,
-1.2371781224747966
],
[
0,
0,
5.55409
]
] |
[
true,
true,
true
] |
C-53830-4868-3
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42878000
_cell_length_b 2.42887000
_cell_length_c 8.69944000
_cell_angle_alpha 82.66104000
_cell_angle_beta 106.44173000
_cell_angle_gamma 119.99597000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.62259966
_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 0.12543255 0.46265597 1.11576143 1
C C1 1 0.14439939 0.86145585 0.44875269 1
C C2 1 0.78860651 0.46198824 0.78337811 1
C C3 1 0.81190963 0.19470115 0.44964249 1
C C4 1 1.12127610 0.12900299 0.78255857 1
C C5 1 0.79300922 0.79623620 0.11663631 1
| -154.444264 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20709708
_cell_length_b 2.42878000
_cell_length_c 8.34377052
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.94943462
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.24588684
_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 0.50967112 0.50000000 0.11576143 1.0
C C1 1 0.70907106 0.00000000 0.44875269 1.0
C C2 1 0.50933725 0.50000000 0.78337811 1.0
C C3 1 0.37569371 0.00000000 0.44964249 1.0
C C4 1 0.34284463 0.00000000 0.78255857 1.0
C C5 1 0.67646123 0.00000000 0.11663631 1.0
C C6 1 0.00967112 0.00000000 0.11576143 1.0
C C7 1 0.20907106 0.50000000 0.44875269 1.0
C C8 1 0.00933725 0.00000000 0.78337811 1.0
C C9 1 0.87569371 0.50000000 0.44964249 1.0
C C10 1 0.84284463 0.50000000 0.78255857 1.0
C C11 1 0.17646123 0.50000000 0.11663631 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.12543255,
0.46265597,
0.11576143000000005
],
[
0.14439939,
0.86145585,
0.44875269
],
[
0.78860651,
0.46198824,
0.78337811
],
[
0.81190963,
0.19470115,
0.44964249
],
[
0.1212761,
0.12900299,
0.78255857
],
[
0.79300922,
0.7962362,
0.11663631
]
] |
[
[
2.3294625311045642,
0,
-0.687442073617783
],
[
-1.174498073417217,
2.1032597387270067,
0.3102615411056448
],
[
0,
0,
8.69944
]
] |
[
true,
true,
true
] |
C-130532-5775-54
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48273000
_cell_length_b 3.84321000
_cell_length_c 3.74727000
_cell_angle_alpha 89.97262000
_cell_angle_beta 90.00536000
_cell_angle_gamma 89.98864000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.75514421
_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 0.71962188 -0.02283582 0.64189753 1
C C1 1 0.21952859 0.97742487 0.40610881 1
C C2 1 0.21965536 0.68237494 0.13853434 1
C C3 1 0.71964783 0.68214267 0.90986263 1
C C4 1 0.21976581 0.38772771 0.40648760 1
C C5 1 0.71983663 0.38745442 0.64219168 1
| -154.166828 | 51 | 51 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48273000
_cell_length_b 3.74727000
_cell_length_c 3.84321000
_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 35.75514915
_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 0.61770497 0.79485488 1.0
C C1 1 0.75000000 0.38229503 0.79485488 1.0
C C2 1 0.75000000 0.11434178 0.50000000 1.0
C C3 1 0.25000000 0.88565822 0.50000000 1.0
C C4 1 0.75000000 0.38229503 0.20514512 1.0
C C5 1 0.25000000 0.61770497 0.20514512 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.71962188,
0.97716418,
0.64189753
],
[
0.21952859,
0.97742487,
0.40610881
],
[
0.21965536,
0.68237494,
0.13853434
],
[
0.71964783,
0.68214267,
0.90986263
],
[
0.21976581,
0.38772771,
0.4064876
],
[
0.71983663,
0.38745442,
0.64219168
]
] |
[
[
2.482729989136149,
0,
-0.00023225851700889004
],
[
0.000762162760205703,
3.8432094856068626,
0.0018365591094019126
],
[
0,
0,
3.74727
]
] |
[
true,
true,
true
] |
C-113083-5385-56
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44578000
_cell_length_b 6.22897000
_cell_length_c 6.84714000
_cell_angle_alpha 119.57970000
_cell_angle_beta 114.69353000
_cell_angle_gamma 93.75921000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 77.39362053
_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 0.67087986 0.55105800 0.67948208 1
C C1 1 0.22230129 0.99866100 0.23019480 1
C C2 1 0.67738434 0.80562830 0.70867112 1
C C3 1 0.30204147 0.75358839 0.43436249 1
C C4 1 0.23356024 0.37938257 0.05765771 1
C C5 1 0.52620335 0.23493718 -0.08648329 1
C C6 1 0.37629433 -0.03976339 -0.13673871 1
C C7 1 1.15003313 0.18258314 0.63876433 1
C C8 1 0.45167199 1.02742391 0.48417101 1
C C9 1 0.59474993 0.60943447 0.29028973 1
C C10 1 0.15294491 0.43654293 0.66648643 1
C C11 1 0.60612097 -0.01255751 0.11645779 1
| -154.25895 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79376416
_cell_length_b 11.03531731
_cell_length_c 2.44578000
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.16749674
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 154.78735482
_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 0.78151214 0.77501432 0.25086730 1.0
C C1 1 0.28151214 0.72498568 0.25086730 1.0
C C2 1 0.42339182 0.38770495 0.22818274 1.0
C C3 1 0.26021755 0.50000000 0.12714850 1.0
C C4 1 0.88476225 0.50000000 0.43537205 1.0
C C5 1 0.73978245 0.50000000 0.87285150 1.0
C C6 1 0.57660818 0.38770495 0.77181726 1.0
C C7 1 0.57660818 0.61229505 0.77181726 1.0
C C8 1 0.42339182 0.61229505 0.22818274 1.0
C C9 1 0.11523775 0.50000000 0.56462795 1.0
C C10 1 0.71848786 0.72498568 0.74913270 1.0
C C11 1 0.21848786 0.77501432 0.74913270 1.0
C C12 1 0.28151214 0.27501432 0.25086730 1.0
C C13 1 0.78151214 0.22498568 0.25086730 1.0
C C14 1 0.92339182 0.88770495 0.22818274 1.0
C C15 1 0.76021755 0.00000000 0.12714850 1.0
C C16 1 0.38476225 0.00000000 0.43537205 1.0
C C17 1 0.23978245 0.00000000 0.87285150 1.0
C C18 1 0.07660818 0.88770495 0.77181726 1.0
C C19 1 0.07660818 0.11229505 0.77181726 1.0
C C20 1 0.92339182 0.11229505 0.22818274 1.0
C C21 1 0.61523775 0.00000000 0.56462795 1.0
C C22 1 0.21848786 0.22498568 0.74913270 1.0
C C23 1 0.71848786 0.27501432 0.74913270 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.67087986,
0.551058,
0.67948208
],
[
0.22230129,
0.998661,
0.2301948
],
[
0.67738434,
0.8056283,
0.70867112
],
[
0.30204147,
0.75358839,
0.43436249
],
[
0.23356024,
0.37938257,
0.05765771
],
[
0.52620335,
0.23493718,
0.91351671
],
[
0.37629433,
0.96023661,
0.86326129
],
[
0.15003312999999996,
0.18258314,
0.63876433
],
[
0.45167199,
0.027423909999999996,
0.48417101
],
[
0.59474993,
0.60943447,
0.29028973
],
[
0.15294491,
0.43654293,
0.66648643
],
[
0.60612097,
0.98744249,
0.11645779
]
] |
[
[
2.2221265246027135,
0,
-1.0217600095213486
],
[
-1.8633404966310358,
5.086595147430206,
-3.0748299563803996
],
[
0,
0,
6.84714
]
] |
[
true,
true,
true
] |
C-184058-8674-50
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48987000
_cell_length_b 3.93745000
_cell_length_c 5.94857000
_cell_angle_alpha 82.38742000
_cell_angle_beta 77.92766000
_cell_angle_gamma 89.98530000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.50318386
_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 0.76778645 0.36446661 0.22496743 1
C C1 1 0.22100179 0.50785445 0.31683497 1
C C2 1 0.47916595 0.80776334 0.79464942 1
C C3 1 -0.11491100 0.27120355 -0.01502118 1
C C4 1 0.24901182 0.87429629 0.26360864 1
C C5 1 0.08720578 0.34836455 0.58367467 1
C C6 1 0.98377045 0.57297937 0.78530867 1
C C7 1 0.37971002 0.03150075 -0.00330543 1
C C8 1 0.58150159 0.11012390 0.59493135 1
C C9 1 0.70384236 1.01861278 0.35440857 1
| -154.336206 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.63402675
_cell_length_b 2.48987000
_cell_length_c 3.93745000
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.78262511
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 113.00637318
_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 0.03274853 0.00000000 0.67292692 1.0
C C1 1 0.98681476 0.50000000 0.81631476 1.0
C C2 1 0.74790753 0.00000000 0.11622365 1.0
C C3 1 0.65274283 0.50000000 0.57966386 1.0
C C4 1 0.01318524 0.50000000 0.18368524 1.0
C C5 1 0.85339491 0.50000000 0.65682485 1.0
C C6 1 0.75209247 0.50000000 0.88377635 1.0
C C7 1 0.64660509 0.00000000 0.34317515 1.0
C C8 1 0.84725717 0.00000000 0.42033614 1.0
C C9 1 0.96725147 0.00000000 0.32707308 1.0
C C10 1 0.53274853 0.50000000 0.67292692 1.0
C C11 1 0.48681476 0.00000000 0.81631476 1.0
C C12 1 0.24790753 0.50000000 0.11622365 1.0
C C13 1 0.15274283 0.00000000 0.57966386 1.0
C C14 1 0.51318524 0.00000000 0.18368524 1.0
C C15 1 0.35339491 0.00000000 0.65682485 1.0
C C16 1 0.25209247 0.00000000 0.88377635 1.0
C C17 1 0.14660509 0.50000000 0.34317515 1.0
C C18 1 0.34725717 0.50000000 0.42033614 1.0
C C19 1 0.46725147 0.50000000 0.32707308 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.76778645,
0.36446661,
0.22496743
],
[
0.22100179,
0.50785445,
0.31683497
],
[
0.47916595,
0.80776334,
0.79464942
],
[
0.885089,
0.27120355,
0.98497882
],
[
0.24901182,
0.87429629,
0.26360864
],
[
0.08720578,
0.34836455,
0.58367467
],
[
0.98377045,
0.57297937,
0.78530867
],
[
0.37971002,
0.03150075,
0.99669457
],
[
0.58150159,
0.1101239,
0.59493135
],
[
0.70384236,
0.018612779999999995,
0.35440857
]
] |
[
[
2.4348048265323934,
0,
0.5207476102629376
],
[
-0.11052704948027325,
3.901181802473208,
0.5216098330026763
],
[
0,
0,
5.94857
]
] |
[
true,
true,
true
] |
C-47640-4572-44
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48710000
_cell_length_b 4.06421000
_cell_length_c 5.29578000
_cell_angle_alpha 121.56154000
_cell_angle_beta 90.03310000
_cell_angle_gamma 90.02294000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.61195574
_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 0.78974292 0.25566106 0.83489172 1
C C1 1 0.78952826 0.68182376 0.05955650 1
C C2 1 0.28967399 1.02567955 0.82976845 1
C C3 1 0.28951522 0.67067481 0.48210702 1
C C4 1 0.28954783 0.91223663 0.06467151 1
C C5 1 -0.21024051 0.18117313 0.52707009 1
C C6 1 0.78945919 0.75743950 0.36755059 1
C C7 1 0.28971170 0.26842466 0.41278191 1
| -154.369245 | 10 | 10 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06421000
_cell_length_b 2.48710000
_cell_length_c 4.69382971
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.98132720
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.61197886
_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 0.89925104 0.50000000 0.61233239 1.0
C C1 1 0.10074896 0.50000000 0.38766761 1.0
C C2 1 0.67439280 0.00000000 0.61745566 1.0
C C3 1 0.66704949 0.00000000 0.96511709 1.0
C C4 1 0.32560720 0.00000000 0.38254434 1.0
C C5 1 0.13258474 0.50000000 0.92015402 1.0
C C6 1 0.86741526 0.50000000 0.07984598 1.0
C C7 1 0.33295051 0.00000000 0.03488291 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.78974292,
0.25566106,
0.83489172
],
[
0.78952826,
0.68182376,
0.0595565
],
[
0.28967399,
0.025679549999999995,
0.82976845
],
[
0.28951522,
0.67067481,
0.48210702
],
[
0.28954783,
0.91223663,
0.06467151
],
[
0.78975949,
0.18117313,
0.52707009
],
[
0.78945919,
0.7574395,
0.36755059
],
[
0.2897117,
0.26842466,
0.41278191
]
] |
[
[
2.4870995849752826,
0,
-0.0014368074947317623
],
[
-0.0028561520631505055,
3.463024659411213,
-2.1272646696650708
],
[
0,
0,
5.29578
]
] |
[
true,
true,
true
] |
C-142815-448-16
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46827000
_cell_length_b 5.92306000
_cell_length_c 7.63140000
_cell_angle_alpha 86.05185000
_cell_angle_beta 82.13987000
_cell_angle_gamma 110.17161000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 102.93117022
_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 0.26350305 0.50989156 0.17457798 1
C C1 1 0.27259443 0.73320731 0.24472691 1
C C2 1 0.26338373 1.04177005 0.71085596 1
C C3 1 0.69878904 0.40778978 0.46023841 1
C C4 1 0.82360389 0.31221809 0.94044756 1
C C5 1 0.62540310 0.05860122 0.00143471 1
C C6 1 0.89819584 0.69834693 0.90322316 1
C C7 1 0.67226606 0.90872258 0.65676450 1
C C8 1 -0.02616316 0.06589114 0.30984946 1
C C9 1 1.08535439 0.96161397 0.91793698 1
C C10 1 0.08969940 0.41027512 0.75047417 1
C C11 1 0.05357024 0.69142833 0.43392967 1
C C12 1 0.47411671 -0.00286124 0.20230621 1
C C13 1 0.69016959 0.84385248 0.47278765 1
C C14 1 0.15029493 0.33191271 0.35448434 1
C C15 1 0.78075325 0.49550082 0.05346639 1
C C16 1 0.40099747 0.67177431 0.78751331 1
C C17 1 0.53222864 0.31611222 0.65941413 1
| -154.107092 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46827000
_cell_length_b 5.57604473
_cell_length_c 7.63140000
_cell_angle_alpha 82.31803617
_cell_angle_beta 82.13987000
_cell_angle_gamma 85.62046767
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 102.93117022
_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 0.75361149 0.50989156 0.17457798 1.0
C C1 1 0.53938712 0.73320731 0.24472691 1.0
C C2 1 0.22161368 0.04177005 0.71085596 1.0
C C3 1 0.29099926 0.40778978 0.46023841 1.0
C C4 1 0.51138580 0.31221809 0.94044756 1.0
C C5 1 0.56680188 0.05860122 0.00143471 1.0
C C6 1 0.19984891 0.69834693 0.90322316 1.0
C C7 1 0.76354348 0.90872258 0.65676450 1.0
C C8 1 0.90794570 0.06589114 0.30984946 1.0
C C9 1 0.12374042 0.96161397 0.91793698 1.0
C C10 1 0.67942428 0.41027512 0.75047417 1.0
C C11 1 0.36214191 0.69142833 0.43392967 1.0
C C12 1 0.47697795 0.99713876 0.20230621 1.0
C C13 1 0.84631711 0.84385248 0.47278765 1.0
C C14 1 0.81838222 0.33191271 0.35448434 1.0
C C15 1 0.28525243 0.49550082 0.05346639 1.0
C C16 1 0.72922316 0.67177431 0.78751331 1.0
C C17 1 0.21611642 0.31611222 0.65941413 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 |
[
[
0.26350305,
0.50989156,
0.17457798
],
[
0.27259443,
0.73320731,
0.24472691
],
[
0.26338373,
0.04177005,
0.71085596
],
[
0.69878904,
0.40778978,
0.46023841
],
[
0.82360389,
0.31221809,
0.94044756
],
[
0.6254031,
0.05860122,
0.00143471
],
[
0.89819584,
0.69834693,
0.90322316
],
[
0.67226606,
0.90872258,
0.6567645
],
[
0.97383684,
0.06589114,
0.30984946
],
[
0.08535439,
0.96161397,
0.91793698
],
[
0.0896994,
0.41027512,
0.75047417
],
[
0.05357024,
0.69142833,
0.43392967
],
[
0.47411671,
0.99713876,
0.20230621
],
[
0.69016959,
0.84385248,
0.47278765
],
[
0.15029493,
0.33191271,
0.35448434
],
[
0.78075325,
0.49550082,
0.05346639
],
[
0.40099747,
0.67177431,
0.78751331
],
[
0.53222864,
0.31611222,
0.65941413
]
] |
[
[
2.4450802725000917,
0,
0.33754889117115633
],
[
-2.1181397043694985,
5.516321516362225,
0.4078245756359734
],
[
0,
0,
7.6314
]
] |
[
true,
true,
true
] |
C-73645-3621-26
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14881000
_cell_length_b 3.28447000
_cell_length_c 4.14808000
_cell_angle_alpha 102.75883000
_cell_angle_beta 110.74650000
_cell_angle_gamma 102.75951000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.70322089
_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 -0.09392956 0.87161223 0.50838260 1
C C1 1 0.08051506 0.21119378 0.37086833 1
C C2 1 0.39068203 0.55582825 0.68078331 1
C C3 1 0.56676925 0.89624417 0.54473843 1
C C4 1 0.90401810 0.49325091 0.19340493 1
C C5 1 0.21788986 0.87200716 0.19582217 1
C C6 1 0.56879891 0.27458091 0.85863815 1
C C7 1 0.25506096 0.89657428 0.85715228 1
| -154.156313 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71452513
_cell_length_b 6.82727156
_cell_length_c 3.28447000
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.87180761
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.40644360
_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 0.32550474 0.15585415 0.98751897 1.0
C C1 1 0.84396991 0.50000000 0.32710052 1.0
C C2 1 0.15603009 0.50000000 0.67289948 1.0
C C3 1 0.17449526 0.34414585 0.01248103 1.0
C C4 1 0.16698974 0.00000000 0.60915765 1.0
C C5 1 0.82550474 0.34414585 0.98751897 1.0
C C6 1 0.33301026 0.50000000 0.39084235 1.0
C C7 1 0.17449526 0.65585415 0.01248103 1.0
C C8 1 0.82550474 0.65585415 0.98751897 1.0
C C9 1 0.34396991 0.00000000 0.32710052 1.0
C C10 1 0.65603009 0.00000000 0.67289948 1.0
C C11 1 0.67449526 0.84414585 0.01248103 1.0
C C12 1 0.66698974 0.50000000 0.60915765 1.0
C C13 1 0.32550474 0.84414585 0.98751897 1.0
C C14 1 0.83301026 0.00000000 0.39084235 1.0
C C15 1 0.67449526 0.15585415 0.01248103 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.90607044,
0.87161223,
0.5083826
],
[
0.08051506,
0.21119378,
0.37086833
],
[
0.39068203,
0.55582825,
0.68078331
],
[
0.56676925,
0.89624417,
0.54473843
],
[
0.9040181,
0.49325091,
0.19340493
],
[
0.21788986,
0.87200716,
0.19582217
],
[
0.56879891,
0.27458091,
0.85863815
],
[
0.25506096,
0.89657428,
0.85715228
]
] |
[
[
3.879788092297148,
0,
-1.469649201329779
],
[
-1.050471567852151,
3.026234331853762,
-0.7253677927395579
],
[
0,
0,
4.14808
]
] |
[
true,
true,
true
] |
C-57109-5472-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34989000
_cell_length_b 3.40897000
_cell_length_c 4.57967000
_cell_angle_alpha 89.14567000
_cell_angle_beta 111.51774000
_cell_angle_gamma 92.08300000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.62113892
_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 0.71533460 0.86406979 0.10437238 1
C C1 1 0.74885801 0.37518168 0.49941345 1
C C2 1 0.07508664 0.56686912 0.78431984 1
C C3 1 0.41371408 0.04223041 0.49909341 1
C C4 1 0.97344328 0.20904162 0.28472676 1
C C5 1 0.48578048 0.70872282 0.30968486 1
C C6 1 0.05092949 0.55551586 0.10381033 1
C C7 1 0.37291142 0.85478219 0.78425886 1
| -154.19868 | 5 | 5 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34989000
_cell_length_b 8.52097654
_cell_length_c 3.40897000
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.08300000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.24248047
_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 0.83192153 0.88341307 0.15427696 1.0
C C1 1 0.66792441 0.08093360 0.66538885 1.0
C C2 1 0.85169984 0.22338680 0.85707629 1.0
C C3 1 0.33207559 0.08093360 0.33461115 1.0
C C4 1 0.00000000 0.97359026 0.50000000 1.0
C C5 1 0.50000000 0.98606931 0.00000000 1.0
C C6 1 0.16807847 0.88341307 0.84572304 1.0
C C7 1 0.14830016 0.22338680 0.14292371 1.0
C C8 1 0.33192153 0.38341307 0.15427696 1.0
C C9 1 0.16792441 0.58093360 0.66538885 1.0
C C10 1 0.35169984 0.72338680 0.85707629 1.0
C C11 1 0.83207560 0.58093360 0.33461115 1.0
C C12 1 0.50000000 0.47359026 0.50000000 1.0
C C13 1 0.00000000 0.48606931 0.00000000 1.0
C C14 1 0.66807847 0.38341307 0.84572304 1.0
C C15 1 0.64830016 0.72338680 0.14292371 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.7153346,
0.86406979,
0.10437238
],
[
0.74885801,
0.37518168,
0.49941345
],
[
0.07508664,
0.56686912,
0.78431984
],
[
0.41371408,
0.04223041,
0.49909341
],
[
0.97344328,
0.20904162,
0.28472676
],
[
0.48578048,
0.70872282,
0.30968486
],
[
0.05092949,
0.55551586,
0.10381033
],
[
0.37291142,
0.85478219,
0.78425886
]
] |
[
[
3.116416223201104,
0,
-1.2287037624541428
],
[
-0.11314907842753436,
3.4067125175188626,
0.050828829725804596
],
[
0,
0,
4.57967
]
] |
[
true,
true,
true
] |
C-53822-9555-8
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47039000
_cell_length_b 3.36407000
_cell_length_c 5.96596000
_cell_angle_alpha 59.79431000
_cell_angle_beta 77.93605000
_cell_angle_gamma 68.34183000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.80688466
_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 0.76649108 0.40767773 -0.15081010 1
C C1 1 0.96247734 0.21810251 0.64171953 1
C C2 1 0.33672714 0.86705275 0.24354505 1
C C3 1 -0.19396958 0.05046434 0.12260801 1
C C4 1 0.18308631 0.69891466 0.72457098 1
C C5 1 0.37897511 0.50935002 0.51694403 1
| -154.121674 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25316156
_cell_length_b 2.47039000
_cell_length_c 5.16866263
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.35189292
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 79.61399128
_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 0.19095522 0.00000000 0.33387706 1.0
C C1 1 0.88947802 0.50000000 0.54134743 1.0
C C2 1 0.26409014 0.50000000 0.93952191 1.0
C C3 1 0.23590986 0.00000000 0.06047809 1.0
C C4 1 0.11052198 0.50000000 0.45865257 1.0
C C5 1 0.30904478 0.50000000 0.66612294 1.0
C C6 1 0.69095522 0.50000000 0.33387706 1.0
C C7 1 0.38947802 0.00000000 0.54134743 1.0
C C8 1 0.76409014 0.00000000 0.93952191 1.0
C C9 1 0.73590986 0.50000000 0.06047809 1.0
C C10 1 0.61052198 0.00000000 0.45865257 1.0
C C11 1 0.80904478 0.00000000 0.66612294 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.76649108,
0.40767773,
0.8491899
],
[
0.96247734,
0.21810251,
0.64171953
],
[
0.33672714,
0.86705275,
0.24354505
],
[
0.80603042,
0.05046434,
0.12260801
],
[
0.18308631,
0.69891466,
0.72457098
],
[
0.37897511,
0.50935002,
0.51694403
]
] |
[
[
2.4158312722254176,
0,
0.5163196841470611
],
[
0.9078878912851303,
2.7619210144693063,
1.6924830432210172
],
[
0,
0,
5.96596
]
] |
[
true,
true,
true
] |
C-157713-6979-27
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43924000
_cell_length_b 4.22585000
_cell_length_c 6.52738000
_cell_angle_alpha 90.16110000
_cell_angle_beta 100.80363000
_cell_angle_gamma 90.00338000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.09048983
_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 0.22099451 0.29867574 0.27637537 1
C C1 1 0.54554197 0.80068545 0.95045711 1
C C2 1 0.26168139 0.95958022 0.34308921 1
C C3 1 0.09053390 0.29742746 1.02886151 1
C C4 1 1.05107295 0.95785584 -0.03763209 1
C C5 1 0.76862442 -0.19732295 0.35747735 1
C C6 1 0.43260297 0.40469648 0.70513494 1
C C7 1 0.88064846 0.40510475 0.60132755 1
C C8 1 0.54317574 0.44959889 0.93541222 1
C C9 1 0.76941669 0.45132252 0.37071534 1
| -154.254258 | 35 | 35 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43924000
_cell_length_b 12.82337167
_cell_length_c 4.22585000
_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 132.18155008
_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 0.93476969 0.29867574 1.0
C C1 1 0.00000000 0.59772882 0.80068545 1.0
C C2 1 0.00000000 0.90141277 0.95958022 1.0
C C3 1 0.00000000 0.06523031 0.29867574 1.0
C C4 1 0.50000000 0.59858723 0.95958022 1.0
C C5 1 0.50000000 0.90227118 0.80068545 1.0
C C6 1 0.00000000 0.72038991 0.40469648 1.0
C C7 1 0.50000000 0.77961009 0.40469648 1.0
C C8 1 0.00000000 0.60525127 0.44959889 1.0
C C9 1 0.50000000 0.89474873 0.44959889 1.0
C C10 1 0.50000000 0.43476969 0.29867574 1.0
C C11 1 0.50000000 0.09772882 0.80068545 1.0
C C12 1 0.50000000 0.40141277 0.95958022 1.0
C C13 1 0.50000000 0.56523031 0.29867574 1.0
C C14 1 0.00000000 0.09858723 0.95958022 1.0
C C15 1 0.00000000 0.40227118 0.80068545 1.0
C C16 1 0.50000000 0.22038991 0.40469648 1.0
C C17 1 0.00000000 0.27961009 0.40469648 1.0
C C18 1 0.50000000 0.10525127 0.44959889 1.0
C C19 1 0.00000000 0.39474873 0.44959889 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.22099451,
0.29867574,
0.27637537
],
[
0.54554197,
0.80068545,
0.95045711
],
[
0.26168139,
0.95958022,
0.34308921
],
[
0.0905339,
0.29742746,
0.028861510000000035
],
[
0.051072950000000006,
0.95785584,
0.96236791
],
[
0.76862442,
0.80267705,
0.35747735
],
[
0.43260297,
0.40469648,
0.70513494
],
[
0.88064846,
0.40510475,
0.60132755
],
[
0.54317574,
0.44959889,
0.93541222
],
[
0.76941669,
0.45132252,
0.37071534
]
] |
[
[
2.396005390909204,
0,
-0.45721979871177154
],
[
-0.002521166771322811,
4.225832543574381,
-0.011881914231058723
],
[
0,
0,
6.52738
]
] |
[
true,
true,
true
] |
C-13931-57-8
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48148000
_cell_length_b 3.69110000
_cell_length_c 6.27687000
_cell_angle_alpha 40.50458000
_cell_angle_beta 78.58813000
_cell_angle_gamma 70.30998000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99807691
_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 0.40270700 0.60937048 0.71890560 1
C C1 1 0.94886125 0.01778037 0.22305290 1
C C2 1 0.37021425 1.04395296 0.35379380 1
C C3 1 0.62588784 -0.04282159 0.92533149 1
C C4 1 0.14539419 0.69605222 0.14716963 1
C C5 1 0.82450466 0.63496456 -0.15026022 1
| -154.311267 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95055964
_cell_length_b 2.48148000
_cell_length_c 4.21790318
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.81221545
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.99619338
_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 0.01624637 0.50000000 0.18255590 1.0
C C1 1 0.05996778 0.00000000 0.68670320 1.0
C C2 1 0.98375363 0.50000000 0.81744410 1.0
C C3 1 0.73912946 0.00000000 0.38898179 1.0
C C4 1 0.76087054 0.50000000 0.61101821 1.0
C C5 1 0.94003222 0.00000000 0.31329680 1.0
C C6 1 0.51624637 0.00000000 0.18255590 1.0
C C7 1 0.55996778 0.50000000 0.68670320 1.0
C C8 1 0.48375363 0.00000000 0.81744410 1.0
C C9 1 0.23912946 0.50000000 0.38898179 1.0
C C10 1 0.26087054 0.00000000 0.61101821 1.0
C C11 1 0.44003222 0.50000000 0.31329680 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.402707,
0.60937048,
0.7189056
],
[
0.94886125,
0.01778037,
0.2230529
],
[
0.37021425,
0.04395295999999993,
0.3537938
],
[
0.62588784,
0.95717841,
0.92533149
],
[
0.14539419,
0.69605222,
0.14716963
],
[
0.82450466,
0.63496456,
0.84973978
]
] |
[
[
2.4324216486053225,
0,
0.49098667374600313
],
[
0.7022261146827311,
2.292251085521211,
2.8065428296721975
],
[
0,
0,
6.27687
]
] |
[
true,
true,
true
] |
C-76030-274-54
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37698000
_cell_length_b 4.08088000
_cell_length_c 3.79203000
_cell_angle_alpha 108.55993000
_cell_angle_beta 107.02304000
_cell_angle_gamma 100.25145000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.20076883
_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 0.69297533 0.91305424 0.38212155 1
C C1 1 0.57842922 0.26099910 0.59936685 1
C C2 1 0.06328978 0.78256611 0.57163632 1
C C3 1 0.80156598 0.97147957 1.05693661 1
C C4 1 0.23522272 0.62544302 0.23499556 1
C C5 1 0.25898294 0.25874049 0.20371520 1
C C6 1 0.91566179 0.62322963 0.83947112 1
C C7 1 0.43060404 0.10085944 0.86703078 1
| -154.229581 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37698000
_cell_length_b 3.79203000
_cell_length_c 4.08088000
_cell_angle_alpha 108.55993000
_cell_angle_beta 100.25145000
_cell_angle_gamma 107.02304000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.20076883
_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 0.05429533 0.33740753 0.02921266 1.0
C C1 1 0.16884144 0.12016223 0.68126781 1.0
C C2 1 0.68398088 0.14789276 0.15970080 1.0
C C3 1 0.94570467 0.66259247 0.97078734 1.0
C C4 1 0.51204794 0.48453352 0.31682389 1.0
C C5 1 0.48795206 0.51546648 0.68317611 1.0
C C6 1 0.83115856 0.87983777 0.31873219 1.0
C C7 1 0.31601912 0.85210724 0.84029920 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.69297533,
0.91305424,
0.38212155
],
[
0.57842922,
0.2609991,
0.59936685
],
[
0.06328978,
0.78256611,
0.57163632
],
[
0.80156598,
0.97147957,
0.05693660999999994
],
[
0.23522272,
0.62544302,
0.23499556
],
[
0.25898294,
0.25874049,
0.2037152
],
[
0.91566179,
0.62322963,
0.83947112
],
[
0.43060404,
0.10085944,
0.86703078
]
] |
[
[
3.22902474338083,
0,
-0.9886319472050075
],
[
-1.1572395858390077,
3.6914983989516466,
-1.298929438385545
],
[
0,
0,
3.79203
]
] |
[
true,
true,
true
] |
C-152575-7588-31
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48186000
_cell_length_b 3.68987000
_cell_length_c 4.84428000
_cell_angle_alpha 57.38939000
_cell_angle_beta 75.10459000
_cell_angle_gamma 70.32021000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.02620551
_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 -0.07044685 0.08274870 0.03035465 1
C C1 1 0.35133208 0.37023720 0.89947678 1
C C2 1 0.60781711 0.42662137 0.32781369 1
C C3 1 0.80448028 -0.04626999 0.40330478 1
C C4 1 0.12735795 0.60931700 0.10616705 1
C C5 1 0.38294523 0.66601742 0.53429775 1
| -154.314166 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94868570
_cell_length_b 2.48186000
_cell_length_c 4.22087810
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.76871128
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.05244086
_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 0.05942928 0.00000000 0.18647506 1.0
C C1 1 0.98112397 0.50000000 0.31735294 1.0
C C2 1 0.73876343 0.00000000 0.88901603 1.0
C C3 1 0.94057072 0.00000000 0.81352494 1.0
C C4 1 0.76123657 0.50000000 0.11098397 1.0
C C5 1 0.01887603 0.50000000 0.68264706 1.0
C C6 1 0.55942928 0.50000000 0.18647506 1.0
C C7 1 0.48112397 0.00000000 0.31735294 1.0
C C8 1 0.23876343 0.50000000 0.88901603 1.0
C C9 1 0.44057072 0.50000000 0.81352494 1.0
C C10 1 0.26123657 0.00000000 0.11098397 1.0
C C11 1 0.51887603 0.00000000 0.68264706 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.92955315,
0.0827487,
0.03035465
],
[
0.35133208,
0.3702372,
0.89947678
],
[
0.60781711,
0.42662137,
0.32781369
],
[
0.80448028,
0.95373001,
0.40330478
],
[
0.12735795,
0.609317,
0.10616705
],
[
0.38294523,
0.66601742,
0.53429775
]
] |
[
[
2.39846125252517,
0,
0.6379754538658938
],
[
0.7568731585356848,
3.014610082297047,
1.9885697600288526
],
[
0,
0,
4.84428
]
] |
[
true,
true,
true
] |
C-34615-6034-41
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52741000
_cell_length_b 4.29669000
_cell_length_c 5.07875000
_cell_angle_alpha 59.58828000
_cell_angle_beta 83.42166000
_cell_angle_gamma 94.87591000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.58830041
_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 0.58924435 0.50074406 0.68121066 1
C C1 1 0.78449777 0.82707777 0.70773986 1
C C2 1 0.53434493 0.63040389 0.35901533 1
C C3 1 0.50028524 1.03315382 0.22919594 1
C C4 1 0.44201718 0.16229601 0.90747906 1
C C5 1 0.96683034 0.12914376 0.34885398 1
C C6 1 1.06775202 0.53370090 0.23973056 1
C C7 1 0.24788697 0.83568838 -0.11880228 1
| -154.070764 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52741000
_cell_length_b 4.29669000
_cell_length_c 4.70769554
_cell_angle_alpha 68.49478268
_cell_angle_beta 78.39470455
_cell_angle_gamma 85.12409000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.58830041
_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 0.92638641 0.05608982 0.11313420 1.0
C C1 1 0.73113299 0.40895274 0.08660500 1.0
C C2 1 0.98128583 0.86355432 0.43532953 1.0
C C3 1 0.01871417 0.13644568 0.56467047 1.0
C C4 1 0.07361359 0.94391018 0.88686580 1.0
C C5 1 0.54880042 0.35213284 0.44549088 1.0
C C6 1 0.45119958 0.64786716 0.55450912 1.0
C C7 1 0.26886701 0.59104727 0.91339500 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.58924435,
0.50074406,
0.68121066
],
[
0.78449777,
0.82707777,
0.70773986
],
[
0.53434493,
0.63040389,
0.35901533
],
[
0.50028524,
0.03315381999999989,
0.22919594
],
[
0.44201718,
0.16229601,
0.90747906
],
[
0.96683034,
0.12914376,
0.34885398
],
[
0.06775201999999991,
0.5337009,
0.23973056
],
[
0.24788697,
0.83568838,
0.88119772
]
] |
[
[
2.5107698996997985,
0,
0.28954415701489067
],
[
-0.6184566300097796,
3.6535337069180946,
2.175028230922595
],
[
0,
0,
5.07875
]
] |
[
true,
true,
true
] |
C-53832-8784-6
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48584000
_cell_length_b 3.45173000
_cell_length_c 5.85164000
_cell_angle_alpha 96.95024000
_cell_angle_beta 116.94652000
_cell_angle_gamma 91.88776000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.99527677
_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 0.24619629 0.13288619 0.43975421 1
C C1 1 0.28539851 0.75715231 0.28159981 1
C C2 1 0.15545216 0.76987530 1.00270067 1
C C3 1 0.70152220 0.33047331 0.59130842 1
C C4 1 0.03098774 1.01216783 0.60069890 1
C C5 1 0.67249658 0.28814824 0.00275648 1
C C6 1 0.96484167 0.43696658 0.28156786 1
C C7 1 0.74734118 0.63521352 0.43838825 1
C C8 1 0.80986362 0.48662698 0.85611010 1
C C9 1 0.32156846 0.00183734 0.88356070 1
| -154.259065 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98580390
_cell_length_b 4.82418910
_cell_length_c 5.28259591
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.60590756
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 123.99657026
_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 0.38414161 0.74874457 0.43975421 1.0
C C1 1 0.09759637 0.65955594 0.28159981 1.0
C C2 1 0.02948147 0.74039383 0.00270067 1.0
C C3 1 0.83104933 0.50000000 0.59130842 1.0
C C4 1 0.51185906 0.50000000 0.60069890 1.0
C C5 1 0.52948147 0.75960617 0.00270067 1.0
C C6 1 0.59759637 0.84044406 0.28159981 1.0
C C7 1 0.88414161 0.75125543 0.43975421 1.0
C C8 1 0.48735629 0.00000000 0.85611010 1.0
C C9 1 0.50283435 0.50000000 0.88356070 1.0
C C10 1 0.88414161 0.24874457 0.43975421 1.0
C C11 1 0.59759637 0.15955594 0.28159981 1.0
C C12 1 0.52948147 0.24039383 0.00270067 1.0
C C13 1 0.33104933 0.00000000 0.59130842 1.0
C C14 1 0.01185906 0.00000000 0.60069890 1.0
C C15 1 0.02948147 0.25960617 0.00270067 1.0
C C16 1 0.09759637 0.34044406 0.28159981 1.0
C C17 1 0.38414161 0.25125543 0.43975421 1.0
C C18 1 0.98735629 0.50000000 0.85611010 1.0
C C19 1 0.00283435 0.00000000 0.88356070 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.24619629,
0.13288619,
0.43975421
],
[
0.28539851,
0.75715231,
0.28159981
],
[
0.15545216,
0.7698753,
0.0027006700000000716
],
[
0.7015222,
0.33047331,
0.59130842
],
[
0.03098774,
0.012167830000000102,
0.6006989
],
[
0.67249658,
0.28814824,
0.00275648
],
[
0.96484167,
0.43696658,
0.28156786
],
[
0.74734118,
0.63521352,
0.43838825
],
[
0.80986362,
0.48662698,
0.8561101
],
[
0.32156846,
0.00183734,
0.8835607
]
] |
[
[
3.107381973562934,
0,
-1.5796384953450981
],
[
-0.3398843645596883,
3.4094659788350565,
-0.41768451107764015
],
[
0,
0,
5.85164
]
] |
[
true,
true,
true
] |
C-72754-2980-30
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68348000
_cell_length_b 4.83015000
_cell_length_c 3.63366000
_cell_angle_alpha 112.14258000
_cell_angle_beta 103.01446000
_cell_angle_gamma 120.56805000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.95459390
_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 0.47838651 0.41905738 0.57144428 1
C C1 1 0.47884774 0.22755584 0.78560103 1
C C2 1 0.47680364 0.72676324 0.22548803 1
C C3 1 0.47763963 0.41938786 0.19212093 1
C C4 1 0.47654861 0.72745554 0.84647662 1
C C5 1 0.47586036 0.91874173 0.63214071 1
| -154.123173 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57024765
_cell_length_b 3.63366000
_cell_length_c 3.68348000
_cell_angle_alpha 103.01446000
_cell_angle_beta 96.57429937
_cell_angle_gamma 105.99186863
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.95459390
_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 0.34580092 0.48331709 0.84488197 1.0
C C1 1 0.15429938 0.07765880 0.65291920 1.0
C C2 1 0.65350678 0.13697920 0.15417070 1.0
C C3 1 0.34649322 0.86302080 0.84582930 1.0
C C4 1 0.65419908 0.51668291 0.15511803 1.0
C C5 1 0.84570062 0.92234120 0.34708080 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.47838651,
0.41905738,
0.57144428
],
[
0.47884774,
0.22755584,
0.78560103
],
[
0.47680364,
0.72676324,
0.22548803
],
[
0.47763963,
0.41938786,
0.19212093
],
[
0.47654861,
0.72745554,
0.84647662
],
[
0.47586036,
0.91874173,
0.63214071
]
] |
[
[
3.5888634136524775,
0,
-0.829508474065627
],
[
-2.941978663662081,
3.370567692986894,
-1.8205449711693702
],
[
0,
0,
3.63366
]
] |
[
true,
true,
true
] |
C-40140-2962-30
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45897000
_cell_length_b 5.43142000
_cell_length_c 6.25634000
_cell_angle_alpha 106.06200000
_cell_angle_beta 88.66068000
_cell_angle_gamma 84.93496000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 79.88260125
_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 0.83289439 0.44183140 0.70870465 1
C C1 1 0.83725812 0.69458839 0.11440494 1
C C2 1 0.80082360 0.69917288 0.36560741 1
C C3 1 0.34416926 0.27250157 0.36676825 1
C C4 1 0.31694835 0.56564547 0.42465697 1
C C5 1 0.90356888 0.40883127 0.94301845 1
C C6 1 0.67838924 -0.01630143 0.77358519 1
C C7 1 0.46416136 0.24281828 -0.04374857 1
C C8 1 0.23088114 0.84166355 0.82149226 1
C C9 1 0.29795092 0.58520203 0.67275198 1
C C10 1 0.77759558 0.96774329 0.53477779 1
C C11 1 0.37220296 0.12525215 0.14147974 1
C C12 1 0.84950574 0.21396105 0.49510859 1
C C13 1 0.30777736 0.83943360 0.06161134 1
| -154.131215 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45897000
_cell_length_b 5.43142000
_cell_length_c 6.25634000
_cell_angle_alpha 106.06200000
_cell_angle_beta 91.33932000
_cell_angle_gamma 95.06504000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 79.88260125
_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 0.83289439 0.55816860 0.29129535 1.0
C C1 1 0.83725812 0.30541161 0.88559506 1.0
C C2 1 0.80082360 0.30082712 0.63439259 1.0
C C3 1 0.34416926 0.72749843 0.63323175 1.0
C C4 1 0.31694835 0.43435453 0.57534303 1.0
C C5 1 0.90356888 0.59116873 0.05698155 1.0
C C6 1 0.67838924 0.01630143 0.22641481 1.0
C C7 1 0.46416136 0.75718172 0.04374857 1.0
C C8 1 0.23088114 0.15833645 0.17850774 1.0
C C9 1 0.29795092 0.41479797 0.32724802 1.0
C C10 1 0.77759558 0.03225671 0.46522221 1.0
C C11 1 0.37220296 0.87474785 0.85852026 1.0
C C12 1 0.84950574 0.78603895 0.50489141 1.0
C C13 1 0.30777736 0.16056640 0.93838866 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.83289439,
0.4418314,
0.70870465
],
[
0.83725812,
0.69458839,
0.11440494
],
[
0.8008236,
0.69917288,
0.36560741
],
[
0.34416926,
0.27250157,
0.36676825
],
[
0.31694835,
0.56564547,
0.42465697
],
[
0.90356888,
0.40883127,
0.94301845
],
[
0.67838924,
0.98369857,
0.77358519
],
[
0.46416136,
0.24281828,
0.95625143
],
[
0.23088114,
0.84166355,
0.82149226
],
[
0.29795092,
0.58520203,
0.67275198
],
[
0.77759558,
0.96774329,
0.53477779
],
[
0.37220296,
0.12525215,
0.14147974
],
[
0.84950574,
0.21396105,
0.49510859
],
[
0.30777736,
0.8394336,
0.06161134
]
] |
[
[
2.4582982202589707,
0,
0.05747452628405048
],
[
0.5147862799195143,
5.193944317813501,
-1.5027510525231642
],
[
0,
0,
6.25634
]
] |
[
true,
true,
true
] |
C-141068-2442-25
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43264000
_cell_length_b 3.11645000
_cell_length_c 6.41708000
_cell_angle_alpha 71.06940000
_cell_angle_beta 78.98299000
_cell_angle_gamma 72.42757000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.63577431
_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 0.87773132 0.41556028 0.11236800 1
C C1 1 0.21157424 0.41339467 0.44644110 1
C C2 1 0.43492772 0.41256224 0.00145943 1
C C3 1 0.76842330 0.41247433 0.33463459 1
C C4 1 0.54521564 0.41370429 0.77948960 1
C C5 1 0.10259878 0.41029829 0.66862138 1
| -154.461194 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20701430
_cell_length_b 2.42814466
_cell_length_c 3.32449983
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.06205686
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.09092122
_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 0.16679165 0.00000000 0.49877927 1.0
C C1 1 0.33320835 0.50000000 0.50122073 1.0
C C2 1 0.66679165 0.50000000 0.49877927 1.0
C C3 1 0.83320835 0.00000000 0.50122073 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.87773132,
0.41556028,
0.112368
],
[
0.21157424,
0.41339467,
0.4464411
],
[
0.43492772,
0.41256224,
0.00145943
],
[
0.7684233,
0.41247433,
0.33463459
],
[
0.54521564,
0.41370429,
0.7794896
],
[
0.10259878,
0.41029829,
0.66862138
]
] |
[
[
2.387807643405757,
0,
0.46487850852996554
],
[
0.7617177262716919,
2.847776456602514,
1.0110469629072212
],
[
0,
0,
6.41708
]
] |
[
true,
true,
true
] |
C-152569-5742-3
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43540000
_cell_length_b 5.43674000
_cell_length_c 5.78292000
_cell_angle_alpha 68.41261000
_cell_angle_beta 77.81470000
_cell_angle_gamma 90.19235000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.31764178
_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 0.47616632 0.81647502 0.14539297 1
C C1 1 0.94142704 0.33575634 0.21164930 1
C C2 1 0.77277698 0.61392163 0.55658457 1
C C3 1 0.39384861 0.38891765 0.30649750 1
C C4 1 0.34645668 0.60802046 0.40944138 1
C C5 1 0.06722497 0.34793362 -0.04574518 1
C C6 1 0.72035822 0.83269088 0.66002287 1
C C7 1 0.63446034 0.40519551 0.82094684 1
C C8 1 0.04322071 0.87366402 0.01214276 1
C C9 1 0.17380152 0.88616466 0.75453919 1
| -154.095918 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.30526407
_cell_length_b 2.43540000
_cell_length_c 5.43674000
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.15560842
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 138.63632182
_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 0.41692394 0.00000000 0.20563976 1.0
C C1 1 0.38379578 0.50000000 0.72492107 1.0
C C2 1 0.21132814 0.50000000 0.00308637 1.0
C C3 1 0.33637168 0.00000000 0.77808239 1.0
C C4 1 0.28867186 0.00000000 0.99691363 1.0
C C5 1 0.01249302 0.00000000 0.73709836 1.0
C C6 1 0.16362832 0.50000000 0.22191761 1.0
C C7 1 0.08307606 0.50000000 0.79436024 1.0
C C8 1 0.48750698 0.50000000 0.26290164 1.0
C C9 1 0.11620422 0.00000000 0.27507893 1.0
C C10 1 0.91692394 0.50000000 0.20563976 1.0
C C11 1 0.88379578 0.00000000 0.72492107 1.0
C C12 1 0.71132814 0.00000000 0.00308637 1.0
C C13 1 0.83637168 0.50000000 0.77808239 1.0
C C14 1 0.78867186 0.50000000 0.99691363 1.0
C C15 1 0.51249302 0.50000000 0.73709836 1.0
C C16 1 0.66362832 0.00000000 0.22191761 1.0
C C17 1 0.58307606 0.00000000 0.79436024 1.0
C C18 1 0.98750698 0.00000000 0.26290164 1.0
C C19 1 0.61620422 0.50000000 0.27507893 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.47616632,
0.81647502,
0.14539297
],
[
0.94142704,
0.33575634,
0.2116493
],
[
0.77277698,
0.61392163,
0.55658457
],
[
0.39384861,
0.38891765,
0.3064975
],
[
0.34645668,
0.60802046,
0.40944138
],
[
0.06722497,
0.34793362,
0.95425482
],
[
0.72035822,
0.83269088,
0.66002287
],
[
0.63446034,
0.40519551,
0.82094684
],
[
0.04322071,
0.87366402,
0.01214276
],
[
0.17380152,
0.88616466,
0.75453919
]
] |
[
[
2.380530633622777,
0,
0.5140496691794875
],
[
-0.4506123037979352,
5.035270664783056,
2.000284907617194
],
[
0,
0,
5.78292
]
] |
[
true,
true,
true
] |
C-113060-2504-14
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51032000
_cell_length_b 4.72912000
_cell_length_c 6.40717000
_cell_angle_alpha 83.76187000
_cell_angle_beta 78.62706000
_cell_angle_gamma 74.53249000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.74239784
_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 0.35959360 1.07436420 0.56159475 1
C C1 1 1.30241047 0.96966304 0.77056316 1
C C2 1 0.54563102 0.87684599 0.38646980 1
C C3 1 0.83991536 0.47898805 0.19668222 1
C C4 1 0.10020661 0.91513974 0.24107264 1
C C5 1 0.03744369 0.49152233 0.78623799 1
C C6 1 0.19822666 0.41417140 0.54689949 1
C C7 1 0.30027605 0.64416440 0.10847064 1
C C8 1 0.41500784 0.66024881 0.85911321 1
C C9 1 0.69435238 0.53637213 0.43260681 1
C C10 1 0.12496278 0.20015226 0.90183704 1
C C11 1 0.02706574 0.18850084 0.11659806 1
| -154.240683 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11568798
_cell_length_b 2.51032000
_cell_length_c 7.53866639
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.72092814
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 143.48503351
_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 0.49555255 0.50000000 0.56159475 1.0
C C1 1 0.04768618 0.00000000 0.77056316 1.0
C C2 1 0.80923097 0.00000000 0.38646980 1.0
C C3 1 0.51540821 0.00000000 0.19668222 1.0
C C4 1 0.75567927 0.50000000 0.24107264 1.0
C C5 1 0.81645324 0.50000000 0.78623799 1.0
C C6 1 0.65810852 0.50000000 0.54689949 1.0
C C7 1 0.55389060 0.50000000 0.10847064 1.0
C C8 1 0.93725409 0.00000000 0.85911321 1.0
C C9 1 0.66206255 0.00000000 0.43260681 1.0
C C10 1 0.72856772 0.50000000 0.90183704 1.0
C C11 1 0.33012252 0.00000000 0.11659806 1.0
C C12 1 0.99555255 0.00000000 0.56159475 1.0
C C13 1 0.54768618 0.50000000 0.77056316 1.0
C C14 1 0.30923097 0.50000000 0.38646980 1.0
C C15 1 0.01540821 0.50000000 0.19668222 1.0
C C16 1 0.25567927 0.00000000 0.24107264 1.0
C C17 1 0.31645324 0.00000000 0.78623799 1.0
C C18 1 0.15810852 0.00000000 0.54689949 1.0
C C19 1 0.05389060 0.00000000 0.10847064 1.0
C C20 1 0.43725409 0.50000000 0.85911321 1.0
C C21 1 0.16206255 0.50000000 0.43260681 1.0
C C22 1 0.22856772 0.00000000 0.90183704 1.0
C C23 1 0.83012252 0.50000000 0.11659806 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.3595936,
0.07436419999999999,
0.56159475
],
[
0.3024104700000001,
0.96966304,
0.77056316
],
[
0.54563102,
0.87684599,
0.3864698
],
[
0.83991536,
0.47898805,
0.19668222
],
[
0.10020661,
0.91513974,
0.24107264
],
[
0.03744369,
0.49152233,
0.78623799
],
[
0.19822666,
0.4141714,
0.54689949
],
[
0.30027605,
0.6441644,
0.10847064
],
[
0.41500784,
0.66024881,
0.85911321
],
[
0.69435238,
0.53637213,
0.43260681
],
[
0.12496278,
0.20015226,
0.90183704
],
[
0.02706574,
0.18850084,
0.11659806
]
] |
[
[
2.461028401036769,
0,
0.4950209204573127
],
[
1.1831168066007818,
4.54980742561353,
0.5138705928254266
],
[
0,
0,
6.40717
]
] |
[
true,
true,
true
] |
C-172953-2094-20
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49102000
_cell_length_b 4.35640000
_cell_length_c 5.36240000
_cell_angle_alpha 138.21753000
_cell_angle_beta 89.98795000
_cell_angle_gamma 106.64813000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01081364
_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 0.39712415 0.36850043 0.40120328 1
C C1 1 0.31510568 0.20450312 0.03096211 1
C C2 1 0.02799296 0.62866952 0.66077502 1
C C3 1 0.92228325 0.41737454 0.03147522 1
C C4 1 0.84069862 0.25339774 0.66132888 1
C C5 1 0.21042134 -0.00660006 0.40190197 1
| -154.194957 | 69 | 69 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49102000
_cell_length_b 6.73479664
_cell_length_c 8.34758061
_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 140.04329576
_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 0.68553151 0.40619293 1.0
C C1 1 0.50000000 0.50000000 0.80307100 1.0
C C2 1 0.50000000 0.81446849 0.40619293 1.0
C C3 1 0.00000000 0.50000000 0.69692900 1.0
C C4 1 0.50000000 0.81446849 0.59380707 1.0
C C5 1 0.00000000 0.68553151 0.59380707 1.0
C C6 1 0.00000000 0.18553151 0.90619293 1.0
C C7 1 0.50000000 0.00000000 0.30307100 1.0
C C8 1 0.50000000 0.31446849 0.90619293 1.0
C C9 1 0.00000000 0.00000000 0.19692900 1.0
C C10 1 0.50000000 0.31446849 0.09380707 1.0
C C11 1 0.00000000 0.18553151 0.09380707 1.0
C C12 1 0.50000000 0.68553151 0.90619293 1.0
C C13 1 0.00000000 0.50000000 0.30307100 1.0
C C14 1 0.00000000 0.81446849 0.90619293 1.0
C C15 1 0.50000000 0.50000000 0.19692900 1.0
C C16 1 0.00000000 0.81446849 0.09380707 1.0
C C17 1 0.50000000 0.68553151 0.09380707 1.0
C C18 1 0.50000000 0.18553151 0.40619293 1.0
C C19 1 0.00000000 0.00000000 0.80307100 1.0
C C20 1 0.00000000 0.31446849 0.40619293 1.0
C C21 1 0.50000000 0.00000000 0.69692900 1.0
C C22 1 0.00000000 0.31446849 0.59380707 1.0
C C23 1 0.50000000 0.18553151 0.59380707 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.39712415,
0.36850043,
0.40120328
],
[
0.31510568,
0.20450312,
0.03096211
],
[
0.02799296,
0.62866952,
0.66077502
],
[
0.92228325,
0.41737454,
0.03147522
],
[
0.84069862,
0.25339774,
0.66132888
],
[
0.21042134,
0.99339994,
0.40190197
]
] |
[
[
2.4910199449095844,
0,
0.0005238918299711369
],
[
-1.2473961721782247,
2.620992586240978,
-3.2484798925812886
],
[
0,
0,
5.3624
]
] |
[
true,
true,
true
] |
C-34639-131-19
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48833000
_cell_length_b 4.30492000
_cell_length_c 4.97391000
_cell_angle_alpha 73.19706000
_cell_angle_beta 120.03874000
_cell_angle_gamma 106.81294000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.47846390
_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 0.78658262 0.60098291 -0.06671678 1
C C1 1 0.78675332 0.60088158 0.43331152 1
C C2 1 0.91113219 0.97580742 0.37056917 1
C C3 1 0.91096150 0.97590876 0.87054087 1
C C4 1 0.28649448 0.10094830 0.68329204 1
C C5 1 0.41109919 0.47587311 0.12055932 1
C C6 1 0.28661562 0.10091722 0.18329308 1
C C7 1 0.41122033 0.47584203 0.62056035 1
| -154.546249 | 227 | 227 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51634544
_cell_length_b 3.51634544
_cell_length_c 3.51634544
_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 43.47850467
_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 0.50000000 0.00000000 1.0
C C1 1 0.75000000 0.75000000 0.75000000 1.0
C C2 1 0.00000000 0.00000000 0.50000000 1.0
C C3 1 0.75000000 0.25000000 0.25000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
C C5 1 0.25000000 0.75000000 0.25000000 1.0
C C6 1 0.50000000 0.00000000 0.00000000 1.0
C C7 1 0.25000000 0.25000000 0.75000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.78658262,
0.60098291,
0.93328322
],
[
0.78675332,
0.60088158,
0.43331152
],
[
0.91113219,
0.97580742,
0.37056917
],
[
0.9109615,
0.97590876,
0.87054087
],
[
0.28649448,
0.1009483,
0.68329204
],
[
0.41109919,
0.47587311,
0.12055932
],
[
0.28661562,
0.10091722,
0.18329308
],
[
0.41122033,
0.47584203,
0.62056035
]
] |
[
[
2.1541152700663075,
0,
-1.2456217693052574
],
[
-0.7187652196496426,
4.057955964576539,
1.2444702306522608
],
[
0,
0,
4.97391
]
] |
[
true,
true,
true
] |
C-170331-6356-41
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48171000
_cell_length_b 3.69019000
_cell_length_c 4.84503000
_cell_angle_alpha 57.33927000
_cell_angle_beta 75.09853000
_cell_angle_gamma 70.31606000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01260930
_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 1.09640187 0.67790361 0.24252813 1
C C1 1 0.51815463 -0.03451892 0.11165461 1
C C2 1 0.55023168 0.26043118 0.74665655 1
C C3 1 -0.02817910 0.54813497 0.61564771 1
C C4 1 0.29421168 0.20435746 0.31837476 1
C C5 1 0.77471795 1.02146620 0.54021164 1
| -154.312452 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94910875
_cell_length_b 2.48171000
_cell_length_c 4.21834628
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.72573784
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.02526005
_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 0.05938499 0.00000000 0.18655979 1.0
C C1 1 0.48103301 0.00000000 0.31743331 1.0
C C2 1 0.51896699 0.00000000 0.68256669 1.0
C C3 1 0.44061501 0.50000000 0.81344021 1.0
C C4 1 0.25823474 0.00000000 0.11071316 1.0
C C5 1 0.24176526 0.50000000 0.88928684 1.0
C C6 1 0.55938498 0.50000000 0.18655979 1.0
C C7 1 0.98103301 0.50000000 0.31743331 1.0
C C8 1 0.01896699 0.50000000 0.68256669 1.0
C C9 1 0.94061502 0.00000000 0.81344021 1.0
C C10 1 0.75823474 0.50000000 0.11071316 1.0
C C11 1 0.74176526 0.00000000 0.88928684 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.09640187,
0.67790361,
0.24252813
],
[
0.51815463,
0.96548108,
0.11165461
],
[
0.55023168,
0.26043118,
0.74665655
],
[
0.9718209,
0.54813497,
0.61564771
],
[
0.29421168,
0.20435746,
0.31837476
],
[
0.77471795,
0.021466200000000102,
0.54021164
]
] |
[
[
2.398248806968003,
0,
0.6381905545967849
],
[
0.7562868004359317,
3.0132403191231676,
1.9914605923283775
],
[
0,
0,
4.84503
]
] |
[
true,
true,
true
] |
C-148223-6845-28
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37477000
_cell_length_b 4.07905000
_cell_length_c 4.27385000
_cell_angle_alpha 115.01104000
_cell_angle_beta 121.99159000
_cell_angle_gamma 79.73653000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.13842581
_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 0.76588939 0.73136702 0.32013878 1
C C1 1 0.18172610 0.57235271 0.58837851 1
C C2 1 0.74590988 0.09630102 0.95638368 1
C C3 1 0.00104265 0.44178112 0.77782466 1
C C4 1 0.43471508 0.38334620 0.10291728 1
C C5 1 0.69027584 0.72920895 0.92484251 1
C C6 1 0.25424179 0.25451378 0.29321086 1
C C7 1 0.66931917 0.09410522 0.56056072 1
| -154.22351 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37477000
_cell_length_b 3.79105920
_cell_length_c 4.07905000
_cell_angle_alpha 108.54356734
_cell_angle_beta 100.26347000
_cell_angle_gamma 107.03331988
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.13842581
_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 0.33150392 0.87978903 0.31863090 1.0
C C1 1 0.18390694 0.14802876 0.15961659 1.0
C C2 1 0.98772833 0.51603393 0.68356490 1.0
C C3 1 0.55403654 0.33747491 0.02904500 1.0
C C4 1 0.44596346 0.66252509 0.97095500 1.0
C C5 1 0.01227167 0.48396607 0.31643510 1.0
C C6 1 0.81609306 0.85197124 0.84038341 1.0
C C7 1 0.66849608 0.12021097 0.68136910 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.76588939,
0.73136702,
0.32013878
],
[
0.1817261,
0.57235271,
0.58837851
],
[
0.74590988,
0.09630102,
0.95638368
],
[
0.00104265,
0.44178112,
0.77782466
],
[
0.43471508,
0.3833462,
0.10291728
],
[
0.69027584,
0.72920895,
0.92484251
],
[
0.25424179,
0.25451378,
0.29321086
],
[
0.66931917,
0.09410522,
0.56056072
]
] |
[
[
2.862229741391143,
0,
-1.787935530268357
],
[
-0.22036384260066,
3.689968369146327,
-1.7245933184591267
],
[
0,
0,
4.27385
]
] |
[
true,
true,
true
] |
C-113039-2678-45
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45597000
_cell_length_b 4.76813000
_cell_length_c 8.72565000
_cell_angle_alpha 113.88992000
_cell_angle_beta 100.54976000
_cell_angle_gamma 93.53712000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.79223495
_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 0.50432317 0.40782674 0.15092009 1
C C1 1 0.90186406 0.92999142 0.93485599 1
C C2 1 0.47728161 0.15397520 0.98266182 1
C C3 1 0.81780840 0.93071077 0.63761374 1
C C4 1 0.22328960 0.83988675 0.51711924 1
C C5 1 0.82199299 0.43693586 0.65121905 1
C C6 1 0.42176770 0.71120953 0.12920394 1
C C7 1 1.12654127 1.01824982 0.40820137 1
C C8 1 0.16290294 0.49618328 0.41729166 1
C C9 1 -0.06037579 0.26977160 0.76117861 1
C C10 1 0.23473377 0.34912458 0.53832787 1
C C11 1 -0.14950018 0.76619027 0.74763652 1
C C12 1 0.57703792 0.35444928 0.30660054 1
C C13 1 0.53948662 0.34603935 0.87477193 1
C C14 1 0.54740100 1.00158334 0.29964785 1
C C15 1 0.83268540 0.68956232 1.01605128 1
| -154.179623 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45597000
_cell_length_b 4.76813000
_cell_length_c 7.86849478
_cell_angle_alpha 97.91034082
_cell_angle_beta 94.11203208
_cell_angle_gamma 93.53712000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.79223495
_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 0.64659692 0.74309335 0.15092009 1.0
C C1 1 0.03299193 0.00486457 0.93485599 1.0
C C2 1 0.50538021 0.82868662 0.98266182 1.0
C C3 1 0.81980534 0.70690297 0.63761374 1.0
C C4 1 0.29382964 0.67723249 0.51711924 1.0
C C5 1 0.82922606 0.21428319 0.65121905 1.0
C C6 1 0.70743624 0.41799441 0.12920394 1.0
C C7 1 0.28166010 0.38995155 0.40820137 1.0
C C8 1 0.25438872 0.92110838 0.41729166 1.0
C C9 1 0.82155440 0.49140701 0.76117861 1.0
C C10 1 0.30359410 0.18920329 0.53832787 1.0
C C11 1 0.89713670 0.98144625 0.74763652 1.0
C C12 1 0.72956262 0.95215126 0.30660054 1.0
C C13 1 0.33528531 0.52873258 0.87477193 1.0
C C14 1 0.75224685 0.29806451 0.29964785 1.0
C C15 1 0.18336588 0.32648896 0.01605128 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 |
[
[
0.50432317,
0.40782674,
0.15092009
],
[
0.90186406,
0.92999142,
0.93485599
],
[
0.47728161,
0.1539752,
0.98266182
],
[
0.8178084,
0.93071077,
0.63761374
],
[
0.2232896,
0.83988675,
0.51711924
],
[
0.82199299,
0.43693586,
0.65121905
],
[
0.4217677,
0.71120953,
0.12920394
],
[
0.12654126999999993,
0.018249820000000083,
0.40820137
],
[
0.16290294,
0.49618328,
0.41729166
],
[
0.93962421,
0.2697716,
0.76117861
],
[
0.23473377,
0.34912458,
0.53832787
],
[
0.85049982,
0.76619027,
0.74763652
],
[
0.57703792,
0.35444928,
0.30660054
],
[
0.53948662,
0.34603935,
0.87477193
],
[
0.547401,
0.0015833400000000442,
0.29964785
],
[
0.8326854,
0.68956232,
0.01605127999999989
]
] |
[
[
2.414454945307024,
0,
-0.4496620486348127
],
[
-0.6588535000051066,
4.309548894628938,
-1.931000799387074
],
[
0,
0,
8.72565
]
] |
[
true,
true,
true
] |
C-172949-8358-6
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31824000
_cell_length_b 3.51825000
_cell_length_c 3.51751000
_cell_angle_alpha 59.93568000
_cell_angle_beta 90.00271000
_cell_angle_gamma 89.99717000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.54009761
_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 0.46849794 0.90969174 0.90729877 1
C C1 1 0.80108879 0.90981938 0.21167372 1
C C2 1 0.13574987 0.21382473 0.90753499 1
C C3 1 0.30104032 0.44599335 0.13898645 1
C C4 1 0.63580977 0.14155044 0.44353202 1
C C5 1 0.96848250 0.44586426 0.44349695 1
| -154.409531 | 179 | 179 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51598472
_cell_length_b 3.51598472
_cell_length_c 3.31824000
_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 35.52486067
_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 0.23184919 0.46369839 0.25000000 1.0
C C1 1 0.23184919 0.76815081 0.58333333 1.0
C C2 1 0.53630161 0.76815081 0.91666667 1.0
C C3 1 0.76815081 0.23184919 0.08333333 1.0
C C4 1 0.46369839 0.23184919 0.41666667 1.0
C C5 1 0.76815081 0.53630161 0.75000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.46849794,
0.90969174,
0.90729877
],
[
0.80108879,
0.90981938,
0.21167372
],
[
0.13574987,
0.21382473,
0.90753499
],
[
0.30104032,
0.44599335,
0.13898645
],
[
0.63580977,
0.14155044,
0.44353202
],
[
0.9684825,
0.44586426,
0.44349695
]
] |
[
[
3.318239996288315,
0,
-0.00015694751817715947
],
[
0.000257141847896093,
3.044917160249094,
1.7625443210310099
],
[
0,
0,
3.51751
]
] |
[
true,
true,
true
] |
C-141033-8048-51
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48135000
_cell_length_b 3.68776000
_cell_length_c 4.21986000
_cell_angle_alpha 104.95891000
_cell_angle_beta 89.96405000
_cell_angle_gamma 109.63639000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97850094
_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 0.58359845 0.17196995 0.39941461 1
C C1 1 0.46094342 0.92593773 0.02544482 1
C C2 1 0.03973202 0.08331262 0.89512639 1
C C3 1 0.00552598 1.01544965 0.53016411 1
C C4 1 -0.21575946 0.56949088 0.32364463 1
C C5 1 1.26411569 0.52915187 0.10180744 1
| -154.31076 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94659137
_cell_length_b 2.48135000
_cell_length_c 4.21986000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.89293107
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.95702819
_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 0.93867249 0.50000000 0.81301511 1.0
C C1 1 0.56132751 0.00000000 0.18698489 1.0
C C2 1 0.98300115 0.00000000 0.31730333 1.0
C C3 1 0.01699885 0.00000000 0.68269667 1.0
C C4 1 0.73991202 0.50000000 0.88878509 1.0
C C5 1 0.76008798 0.00000000 0.11121491 1.0
C C6 1 0.43867249 0.00000000 0.81301511 1.0
C C7 1 0.06132751 0.50000000 0.18698489 1.0
C C8 1 0.48300115 0.50000000 0.31730333 1.0
C C9 1 0.51699885 0.50000000 0.68269667 1.0
C C10 1 0.23991202 0.00000000 0.88878509 1.0
C C11 1 0.26008798 0.50000000 0.11121491 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.58359845,
0.17196995,
0.39941461
],
[
0.46094342,
0.92593773,
0.02544482
],
[
0.03973202,
0.08331262,
0.89512639
],
[
0.00552598,
0.015449650000000092,
0.53016411
],
[
0.78424054,
0.56949088,
0.32364463
],
[
0.2641156899999999,
0.52915187,
0.10180744
]
] |
[
[
2.481349511560766,
0,
0.0015569126976710927
],
[
-1.238674081816943,
3.3405287124498293,
-0.9519076940193518
],
[
0,
0,
4.21986
]
] |
[
true,
true,
true
] |
C-177256-4099-10
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43072000
_cell_length_b 5.66136000
_cell_length_c 4.20486000
_cell_angle_alpha 85.32946000
_cell_angle_beta 89.77983000
_cell_angle_gamma 98.09830000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.08970841
_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 0.68866133 0.90248978 1.06042465 1
C C1 1 0.68842655 0.90357240 0.39310583 1
C C2 1 0.36169283 0.39453431 0.84343784 1
C C3 1 0.86171195 0.39453800 0.34338632 1
C C4 1 0.86144390 0.39568055 0.67618230 1
C C5 1 0.18841021 0.90357634 0.89316510 1
C C6 1 0.18862686 0.90249334 0.56038327 1
C C7 1 0.36141057 0.39567489 0.17616619 1
| -154.447371 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20180891
_cell_length_b 2.43247807
_cell_length_c 5.66136000
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.38007199
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.08997321
_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 0.11577028 0.00000000 0.25340692 1.0
C C1 1 0.44929168 0.00000000 0.25448973 1.0
C C2 1 0.55070832 0.00000000 0.74551027 1.0
C C3 1 0.88422972 0.00000000 0.74659308 1.0
C C4 1 0.61577028 0.50000000 0.25340692 1.0
C C5 1 0.94929168 0.50000000 0.25448973 1.0
C C6 1 0.05070832 0.50000000 0.74551027 1.0
C C7 1 0.38422972 0.50000000 0.74659308 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.68866133,
0.90248978,
0.06042465000000008
],
[
0.68842655,
0.9035724,
0.39310583
],
[
0.36169283,
0.39453431,
0.84343784
],
[
0.86171195,
0.394538,
0.34338632
],
[
0.8614439,
0.39568055,
0.6761823
],
[
0.18841021,
0.90357634,
0.8931651
],
[
0.18862686,
0.90249334,
0.56038327
],
[
0.36141057,
0.39567489,
0.17616619
]
] |
[
[
2.430702053679299,
0,
0.009340483886717717
],
[
-0.7993036072816033,
5.585660767169581,
0.4609821982345345
],
[
0,
0,
4.20486
]
] |
[
true,
true,
true
] |
C-56522-2971-27
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45609000
_cell_length_b 3.66343000
_cell_length_c 6.43512000
_cell_angle_alpha 96.70985000
_cell_angle_beta 79.01192000
_cell_angle_gamma 70.45147000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.53264460
_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 0.20131300 1.01645423 0.21291354 1
C C1 1 0.19187984 0.51505297 0.73241128 1
C C2 1 -0.22568222 0.49813734 0.58583788 1
C C3 1 0.76832057 0.98949380 0.10575469 1
C C4 1 0.36773028 0.11067346 0.78170829 1
C C5 1 0.59389149 0.90347246 0.53831534 1
C C6 1 1.05409547 0.06985102 0.45057836 1
C C7 1 0.90754676 0.94287593 0.86855162 1
| -154.280621 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90452964
_cell_length_b 2.45609000
_cell_length_c 6.58091278
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.70437163
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 105.06531849
_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 0.77007564 0.00000000 0.55357943 1.0
C C1 1 0.78052514 0.50000000 0.07307717 1.0
C C2 1 0.71947486 0.00000000 0.92692283 1.0
C C3 1 0.22992436 0.00000000 0.44642057 1.0
C C4 1 0.00736340 0.50000000 0.12237418 1.0
C C5 1 0.49263660 0.00000000 0.87762582 1.0
C C6 1 0.86220966 0.00000000 0.79124425 1.0
C C7 1 0.63779034 0.50000000 0.20875575 1.0
C C8 1 0.27007564 0.50000000 0.55357943 1.0
C C9 1 0.28052514 0.00000000 0.07307717 1.0
C C10 1 0.21947486 0.50000000 0.92692283 1.0
C C11 1 0.72992436 0.50000000 0.44642057 1.0
C C12 1 0.50736340 0.00000000 0.12237418 1.0
C C13 1 0.99263660 0.50000000 0.87762582 1.0
C C14 1 0.36220966 0.50000000 0.79124425 1.0
C C15 1 0.13779034 0.00000000 0.20875575 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.201313,
0.016454229999999903,
0.21291354
],
[
0.19187984,
0.51505297,
0.73241128
],
[
0.7743177800000001,
0.49813734,
0.58583788
],
[
0.76832057,
0.9894938,
0.10575469
],
[
0.36773028,
0.11067346,
0.78170829
],
[
0.59389149,
0.90347246,
0.53831534
],
[
0.054095470000000034,
0.06985102,
0.45057836
],
[
0.90754676,
0.94287593,
0.86855162
]
] |
[
[
2.4110621550505797,
0,
0.46814247039000145
],
[
1.3318053479738672,
3.385822669757661,
-0.4280405692960828
],
[
0,
0,
6.43512
]
] |
[
true,
true,
true
] |
C-152577-7771-12
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52157000
_cell_length_b 4.96837000
_cell_length_c 5.97380000
_cell_angle_alpha 59.49365000
_cell_angle_beta 76.48147000
_cell_angle_gamma 71.89766000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.02409820
_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 1.03589668 0.12671708 0.48132815 1
C C1 1 1.14010731 0.90374574 0.73228553 1
C C2 1 0.30033509 -0.02209036 0.30591609 1
C C3 1 0.45934741 0.62855457 0.49364373 1
C C4 1 0.81861026 0.42540221 0.93970153 1
C C5 1 0.86968425 0.06763726 0.12355668 1
C C6 1 0.64478068 0.61465819 0.09902102 1
C C7 1 0.69588060 0.43490964 0.38008516 1
C C8 1 0.34324124 0.56761473 0.76593234 1
C C9 1 0.06169646 0.83993983 0.00449847 1
| -154.077457 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52157000
_cell_length_b 4.82262136
_cell_length_c 5.49889006
_cell_angle_alpha 110.40653759
_cell_angle_beta 91.53512314
_cell_angle_gamma 101.69824483
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.02409820
_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 0.64394191 0.60804523 0.48132815 1.0
C C1 1 0.77613858 0.63603127 0.73228553 1.0
C C2 1 0.58416082 0.28382573 0.30591609 1.0
C C3 1 0.58154571 0.12219830 0.49364373 1.0
C C4 1 0.18371400 0.36510374 0.93970153 1.0
C C5 1 0.06087819 0.19119394 0.12355668 1.0
C C6 1 0.35845989 0.71367921 0.09902102 1.0
C C7 1 0.51087540 0.81499480 0.38008516 1.0
C C8 1 0.67678831 0.33354707 0.76593234 1.0
C C9 1 0.90613476 0.84443830 0.00449847 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.035896680000000014,
0.12671708,
0.48132815
],
[
0.1401073100000001,
0.90374574,
0.73228553
],
[
0.30033509,
0.97790964,
0.30591609
],
[
0.45934741,
0.62855457,
0.49364373
],
[
0.81861026,
0.42540221,
0.93970153
],
[
0.86968425,
0.06763726,
0.12355668
],
[
0.64478068,
0.61465819,
0.09902102
],
[
0.6958806,
0.43490964,
0.38008516
],
[
0.34324124,
0.56761473,
0.76593234
],
[
0.06169646,
0.83993983,
0.00449847
]
] |
[
[
2.451708317325235,
0,
0.5894417627368004
],
[
0.9813691220731101,
4.166600784815457,
2.5221128053908837
],
[
0,
0,
5.9738
]
] |
[
true,
true,
true
] |
C-170346-7491-36
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50662000
_cell_length_b 4.87522000
_cell_length_c 6.05545000
_cell_angle_alpha 85.14505000
_cell_angle_beta 113.81433000
_cell_angle_gamma 120.56837000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.60200910
_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 0.06688920 0.53151983 0.18092457 1
C C1 1 0.30988295 0.05545798 0.30405529 1
C C2 1 0.68501617 1.03235440 0.56958934 1
C C3 1 0.57726160 0.32274882 0.93914681 1
C C4 1 0.51763275 0.89870071 0.17179593 1
C C5 1 0.57872328 0.42593843 0.31430475 1
C C6 1 0.41192558 0.01354576 0.92945121 1
C C7 1 0.13664233 0.88116398 0.66591599 1
C C8 1 0.25537999 0.37819247 0.68640508 1
C C9 1 0.82143664 0.52989782 0.59263343 1
| -154.075777 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50662000
_cell_length_b 4.19776455
_cell_length_c 5.54022349
_cell_angle_alpha 98.81003853
_cell_angle_beta 90.63692209
_cell_angle_gamma 90.37191441
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.60200910
_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 0.35444480 0.46848017 0.81907543 1.0
C C1 1 0.95036968 0.94454202 0.69594471 1.0
C C2 1 0.08307243 0.96764560 0.43041066 1.0
C C3 1 0.31536597 0.67725118 0.06085319 1.0
C C4 1 0.44713611 0.10129929 0.82820407 1.0
C C5 1 0.83848010 0.57406157 0.68569525 1.0
C C6 1 0.46892861 0.98645424 0.07054879 1.0
C C7 1 0.58956236 0.11883602 0.33408401 1.0
C C8 1 0.19078244 0.62180753 0.31359492 1.0
C C9 1 0.69890539 0.47010218 0.40736657 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.0668892,
0.53151983,
0.18092457
],
[
0.30988295,
0.05545798,
0.30405529
],
[
0.68501617,
0.032354400000000005,
0.56958934
],
[
0.5772616,
0.32274882,
0.93914681
],
[
0.51763275,
0.89870071,
0.17179593
],
[
0.57872328,
0.42593843,
0.31430475
],
[
0.41192558,
0.01354576,
0.92945121
],
[
0.13664233,
0.88116398,
0.66591599
],
[
0.25537999,
0.37819247,
0.68640508
],
[
0.82143664,
0.52989782,
0.59263343
]
] |
[
[
2.2932031403187465,
0,
-1.0121082855269183
],
[
-2.528009981808224,
4.148094876176971,
0.41260692979194613
],
[
0,
0,
6.05545
]
] |
[
true,
true,
true
] |
C-142763-5042-2
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47416000
_cell_length_b 4.27985000
_cell_length_c 4.80260000
_cell_angle_alpha 90.01147000
_cell_angle_beta 121.00312000
_cell_angle_gamma 89.98937000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.58972406
_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 0.19179489 0.12561916 0.00801726 1
C C1 1 0.56520645 1.12547353 0.38198441 1
C C2 1 0.69144362 0.79205502 0.50795313 1
C C3 1 0.56516993 0.29217971 0.88197027 1
C C4 1 0.19166304 0.29205950 0.50801242 1
C C5 1 0.06495240 0.62546841 0.38190375 1
C C6 1 0.69161187 0.62560784 1.00793956 1
C C7 1 0.06502311 0.79218202 0.88192018 1
| -154.518911 | 194 | 194 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47286554
_cell_length_b 2.47286554
_cell_length_c 4.11649700
_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 21.80014798
_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 0.56301717 1.0
C C1 1 0.66666667 0.33333333 0.93698283 1.0
C C2 1 0.33333333 0.66666667 0.06301717 1.0
C C3 1 0.33333333 0.66666667 0.43698283 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.19179489,
0.12561916,
0.00801726
],
[
0.56520645,
0.12547353000000006,
0.38198441
],
[
0.69144362,
0.79205502,
0.50795313
],
[
0.56516993,
0.29217971,
0.88197027
],
[
0.19166304,
0.2920595,
0.50801242
],
[
0.0649524,
0.62546841,
0.38190375
],
[
0.69161187,
0.62560784,
0.007939560000000068
],
[
0.06502311,
0.79218202,
0.88192018
]
] |
[
[
2.120699655210696,
0,
-1.2744020864661338
],
[
0.00041150818747942195,
4.279849894457632,
-0.0008567800209601022
],
[
0,
0,
4.8026
]
] |
[
true,
true,
true
] |
C-96665-6528-36
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70425000
_cell_length_b 4.18190000
_cell_length_c 5.32150000
_cell_angle_alpha 59.37738000
_cell_angle_beta 64.38035000
_cell_angle_gamma 59.42416000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.35024305
_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 0.81229688 0.92164506 0.55444482 1
C C1 1 0.60076450 0.32673474 0.36300121 1
C C2 1 0.19558042 0.53940031 0.55435570 1
C C3 1 0.16024274 0.26806435 0.86160834 1
C C4 1 0.75626121 0.48102992 0.05289551 1
C C5 1 0.54360775 0.88585842 0.86148842 1
| -154.114464 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64637708
_cell_length_b 8.90769599
_cell_length_c 2.70425000
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.10483394
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.72955693
_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 0.19116693 0.32679542 0.49952516 1.0
C C1 1 0.50000000 0.42251722 0.50000000 1.0
C C2 1 0.80883307 0.32679542 0.50047484 1.0
C C3 1 0.69116694 0.17320458 0.49952516 1.0
C C4 1 0.50000000 0.57748278 0.50000000 1.0
C C5 1 0.30883307 0.17320458 0.50047484 1.0
C C6 1 0.69116694 0.82679542 0.49952516 1.0
C C7 1 0.00000000 0.92251722 0.50000000 1.0
C C8 1 0.30883307 0.82679542 0.50047484 1.0
C C9 1 0.19116694 0.67320458 0.49952516 1.0
C C10 1 0.00000000 0.07748278 0.50000000 1.0
C C11 1 0.80883306 0.67320458 0.50047484 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.81229688,
0.92164506,
0.55444482
],
[
0.6007645,
0.32673474,
0.36300121
],
[
0.19558042,
0.53940031,
0.5543557
],
[
0.16024274,
0.26806435,
0.86160834
],
[
0.75626121,
0.48102992,
0.05289551
],
[
0.54360775,
0.88585842,
0.86148842
]
] |
[
[
2.438379731642415,
0,
1.1693042148284016
],
[
1.3376772477805974,
3.340843490406458,
2.130181204353028
],
[
0,
0,
5.3215
]
] |
[
true,
true,
true
] |
C-34631-1494-55
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01793000
_cell_length_b 4.20712000
_cell_length_c 4.85108000
_cell_angle_alpha 89.81677000
_cell_angle_beta 74.28717000
_cell_angle_gamma 72.20625000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.24206655
_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 0.62003096 0.95179818 0.34822652 1
C C1 1 0.62000625 -0.04819686 0.84822939 1
C C2 1 0.62313612 0.11789704 0.09754621 1
C C3 1 0.62338424 0.61784385 0.84752450 1
C C4 1 0.62348621 0.61781600 0.34750824 1
C C5 1 0.62017503 0.45176526 0.59821976 1
C C6 1 0.62009158 0.45178969 0.09823043 1
C C7 1 0.62328581 0.11786095 0.59752884 1
| -154.41403 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19682186
_cell_length_b 2.43147951
_cell_length_c 3.32059330
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.91119193
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.12123174
_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 0.33395669 0.50000000 0.50162357 1.0
C C1 1 0.16604331 0.00000000 0.49837643 1.0
C C2 1 0.83395669 0.00000000 0.50162357 1.0
C C3 1 0.66604331 0.50000000 0.49837643 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.62003096,
0.95179818,
0.34822652
],
[
0.62000625,
0.95180314,
0.84822939
],
[
0.62313612,
0.11789704,
0.09754621
],
[
0.62338424,
0.61784385,
0.8475245
],
[
0.62348621,
0.617816,
0.34750824
],
[
0.62017503,
0.45176526,
0.59821976
],
[
0.62009158,
0.45178969,
0.09823043
],
[
0.62328581,
0.11786095,
0.59752884
]
] |
[
[
2.9051533597781454,
0,
0.8173037630341328
],
[
1.3317834998077032,
3.9907430872396676,
0.013454207102231122
],
[
0,
0,
4.85108
]
] |
[
true,
true,
true
] |
C-184084-4554-34
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49441000
_cell_length_b 4.13429000
_cell_length_c 6.39955000
_cell_angle_alpha 108.80019000
_cell_angle_beta 101.24951000
_cell_angle_gamma 89.99378000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.13459377
_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 0.94904609 0.67971639 0.21931471 1
C C1 1 0.62641370 0.67646634 0.57441197 1
C C2 1 0.39738756 1.12878207 0.11729554 1
C C3 1 0.39696473 0.76424506 1.11666156 1
C C4 1 0.28078297 0.51146506 0.87872596 1
C C5 1 0.05657176 0.60793290 0.43608894 1
C C6 1 0.70891593 1.04567821 0.73551117 1
C C7 1 0.94970389 0.31594838 0.22042250 1
C C8 1 0.70885908 0.46713617 0.73556979 1
C C9 1 0.28093979 0.14417863 0.87884515 1
| -154.15576 | 44 | 44 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49441000
_cell_length_b 4.13429000
_cell_length_c 11.85627893
_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 122.26923188
_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 0.68188400 0.94904609 1.0
C C1 1 0.50000000 0.50000000 0.12659472 1.0
C C2 1 0.50000000 0.18195927 0.89803650 1.0
C C3 1 0.50000000 0.81804073 0.89803650 1.0
C C4 1 0.00000000 0.18392705 0.27875172 1.0
C C5 1 0.00000000 0.50000000 0.05743321 1.0
C C6 1 0.50000000 0.78974759 0.20714432 1.0
C C7 1 0.00000000 0.31811600 0.94904609 1.0
C C8 1 0.50000000 0.21025241 0.20714432 1.0
C C9 1 0.00000000 0.81607295 0.27875172 1.0
C C10 1 0.50000000 0.18188400 0.44904609 1.0
C C11 1 0.00000000 0.00000000 0.62659472 1.0
C C12 1 0.00000000 0.68195927 0.39803650 1.0
C C13 1 0.00000000 0.31804073 0.39803650 1.0
C C14 1 0.50000000 0.68392705 0.77875172 1.0
C C15 1 0.50000000 0.00000000 0.55743321 1.0
C C16 1 0.00000000 0.28974759 0.70714432 1.0
C C17 1 0.50000000 0.81811600 0.44904609 1.0
C C18 1 0.00000000 0.71025241 0.70714432 1.0
C C19 1 0.50000000 0.31607295 0.77875172 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.94904609,
0.67971639,
0.21931471
],
[
0.6264137,
0.67646634,
0.57441197
],
[
0.39738756,
0.12878206999999997,
0.11729554
],
[
0.39696473,
0.76424506,
0.11666156000000005
],
[
0.28078297,
0.51146506,
0.87872596
],
[
0.05657176,
0.6079329,
0.43608894
],
[
0.70891593,
0.04567820999999994,
0.73551117
],
[
0.94970389,
0.31594838,
0.2204225
],
[
0.70885908,
0.46713617,
0.73556979
],
[
0.28093979,
0.14417863,
0.87884515
]
] |
[
[
2.4464847729609676,
0,
-0.48661432754299594
],
[
-0.26455199984689315,
3.9047665753264686,
-1.3323528195227452
],
[
0,
0,
6.39955
]
] |
[
true,
true,
true
] |
C-126169-9026-38
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48159000
_cell_length_b 3.68879000
_cell_length_c 4.21287000
_cell_angle_alpha 104.63440000
_cell_angle_beta 90.05419000
_cell_angle_gamma 109.64665000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98503189
_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 0.53653037 0.60469432 0.99814978 1
C C1 1 0.79326026 0.12182422 0.56962869 1
C C2 1 0.56992831 0.67686028 0.36344696 1
C C3 1 0.11469996 0.76129298 0.86699478 1
C C4 1 0.31231732 0.15947688 0.79210408 1
C C5 1 -0.00817231 0.51989292 0.49437752 1
| -154.30813 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94808702
_cell_length_b 2.48159000
_cell_length_c 4.21287000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.58130816
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.97009540
_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 0.01669897 0.50000000 0.18264859 1.0
C C1 1 0.25813402 0.00000000 0.61116968 1.0
C C2 1 0.98330103 0.50000000 0.81735141 1.0
C C3 1 0.93839964 0.00000000 0.31380359 1.0
C C4 1 0.24186598 0.50000000 0.38883032 1.0
C C5 1 0.06160036 0.00000000 0.68619641 1.0
C C6 1 0.51669897 0.00000000 0.18264859 1.0
C C7 1 0.75813402 0.50000000 0.61116968 1.0
C C8 1 0.48330103 0.00000000 0.81735141 1.0
C C9 1 0.43839964 0.50000000 0.31380359 1.0
C C10 1 0.74186598 0.00000000 0.38883032 1.0
C C11 1 0.56160036 0.50000000 0.68619641 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.53653037,
0.60469432,
0.99814978
],
[
0.79326026,
0.12182422,
0.56962869
],
[
0.56992831,
0.67686028,
0.36344696
],
[
0.11469996,
0.76129298,
0.86699478
],
[
0.31231732,
0.15947688,
0.79210408
],
[
0.99182769,
0.51989292,
0.49437752
]
] |
[
[
2.481588890076518,
0,
-0.00234707238812239
],
[
-1.2411213696718406,
3.3463732502146617,
-0.9319739696427455
],
[
0,
0,
4.21287
]
] |
[
true,
true,
true
] |
C-130546-1595-5
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48131000
_cell_length_b 3.68892000
_cell_length_c 4.21676000
_cell_angle_alpha 104.81623000
_cell_angle_beta 89.95061000
_cell_angle_gamma 109.63069000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99174114
_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 0.90937941 0.44281197 0.65721261 1
C C1 1 0.42925872 0.48166318 -0.12023851 1
C C2 1 0.68865533 0.99748688 0.45101127 1
C C3 1 0.22855082 0.08378321 0.95513222 1
C C4 1 0.11050952 0.84116434 0.58214624 1
C C5 1 0.65000921 0.92655923 0.08593087 1
| -154.309282 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94902301
_cell_length_b 2.48131000
_cell_length_c 4.21676000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.73521040
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.98352276
_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 0.25993966 0.00000000 0.61127444 1.0
C C1 1 0.24006034 0.50000000 0.38872556 1.0
C C2 1 0.98260220 0.50000000 0.81747578 1.0
C C3 1 0.43945404 0.50000000 0.31335483 1.0
C C4 1 0.06054596 0.00000000 0.68664517 1.0
C C5 1 0.01739780 0.50000000 0.18252422 1.0
C C6 1 0.75993966 0.50000000 0.61127444 1.0
C C7 1 0.74006034 0.00000000 0.38872556 1.0
C C8 1 0.48260220 0.00000000 0.81747578 1.0
C C9 1 0.93945404 0.00000000 0.31335483 1.0
C C10 1 0.56054596 0.50000000 0.68664517 1.0
C C11 1 0.51739780 0.00000000 0.18252422 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.90937941,
0.44281197,
0.65721261
],
[
0.42925872,
0.48166318,
0.87976149
],
[
0.68865533,
0.99748688,
0.45101127
],
[
0.22855082,
0.08378321,
0.95513222
],
[
0.11050952,
0.84116434,
0.58214624
],
[
0.65000921,
0.92655923,
0.08593087
]
] |
[
[
2.4813090781000517,
0,
0.0021389339103848885
],
[
-1.2385025683451603,
3.344304435682662,
-0.94332920874725
],
[
0,
0,
4.21676
]
] |
[
true,
true,
true
] |
C-136221-5891-11
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42612000
_cell_length_b 4.22758000
_cell_length_c 4.22739000
_cell_angle_alpha 92.21309000
_cell_angle_beta 90.02257000
_cell_angle_gamma 90.01990000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.32637095
_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 0.45896628 0.78185995 0.78477341 1
C C1 1 0.45898802 0.43287383 0.72481945 1
C C2 1 0.45892482 0.84339739 0.13433587 1
C C3 1 0.95890165 0.27587977 0.70025530 1
C C4 1 -0.04104610 0.92695677 0.64030325 1
C C5 1 0.95901482 0.86585309 0.29101282 1
| -154.315487 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86199569
_cell_length_b 6.09290770
_cell_length_c 2.42612000
_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 86.65275442
_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 0.00000000 0.92745159 0.25000000 1.0
C C1 1 0.20447004 0.78293551 0.25000000 1.0
C C2 1 0.29552996 0.28293551 0.25000000 1.0
C C3 1 0.29552996 0.71706449 0.75000000 1.0
C C4 1 0.00000000 0.07254841 0.75000000 1.0
C C5 1 0.20447004 0.21706449 0.75000000 1.0
C C6 1 0.50000000 0.42745159 0.25000000 1.0
C C7 1 0.70447004 0.28293551 0.25000000 1.0
C C8 1 0.79552996 0.78293551 0.25000000 1.0
C C9 1 0.79552996 0.21706449 0.75000000 1.0
C C10 1 0.50000000 0.57254841 0.75000000 1.0
C C11 1 0.70447004 0.71706449 0.75000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.45896628,
0.78185995,
0.78477341
],
[
0.45898802,
0.43287383,
0.72481945
],
[
0.45892482,
0.84339739,
0.13433587
],
[
0.95890165,
0.27587977,
0.7002553
],
[
0.9589539,
0.92695677,
0.64030325
],
[
0.95901482,
0.86585309,
0.29101282
]
] |
[
[
2.426119811765108,
0,
-0.0009556991361179545
],
[
-0.0015326339992716381,
4.224426455094206,
-0.16325266592988075
],
[
0,
0,
4.22739
]
] |
[
true,
true,
true
] |
C-184080-2077-24
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44237000
_cell_length_b 4.61722000
_cell_length_c 6.37646000
_cell_angle_alpha 95.25967000
_cell_angle_beta 88.66276000
_cell_angle_gamma 105.37640000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.04118214
_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 -0.03853963 0.57647491 0.48133088 1
C C1 1 0.43025582 0.49702044 0.35955151 1
C C2 1 0.02737293 0.73441277 0.66685517 1
C C3 1 0.28906577 1.28958021 0.88952152 1
C C4 1 0.71773663 0.14312543 0.85567180 1
C C5 1 0.45403757 0.60859371 -0.03325464 1
C C6 1 0.53611684 0.70186431 0.17949549 1
C C7 1 0.70127953 1.02122806 0.25840031 1
C C8 1 0.55864123 -0.18594360 0.78840827 1
C C9 1 0.27237871 0.16777296 0.29320899 1
| -154.076294 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44237000
_cell_length_b 4.61557335
_cell_length_c 6.37646000
_cell_angle_alpha 94.55139722
_cell_angle_beta 91.33724000
_cell_angle_gamma 105.30189452
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.04118214
_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 0.04601265 0.07896893 0.09276215 1.0
C C1 1 0.59426257 0.15842340 0.21454152 1.0
C C2 1 0.95398735 0.92103107 0.90723785 1.0
C C3 1 0.66051275 0.36586363 0.68457151 1.0
C C4 1 0.23563839 0.51231841 0.71842122 1.0
C C5 1 0.50647105 0.04685013 0.60734767 1.0
C C6 1 0.49352895 0.95314987 0.39265233 1.0
C C7 1 0.33948725 0.63413637 0.31542849 1.0
C C8 1 0.40573743 0.84157660 0.78545848 1.0
C C9 1 0.76436161 0.48768159 0.28157878 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.96146037,
0.57647491,
0.48133088
],
[
0.43025582,
0.49702044,
0.35955151
],
[
0.02737293,
0.73441277,
0.66685517
],
[
0.28906577,
0.28958021,
0.88952152
],
[
0.71773663,
0.14312543,
0.8556718
],
[
0.45403757,
0.60859371,
0.96674536
],
[
0.53611684,
0.70186431,
0.17949549
],
[
0.70127953,
0.021228060000000104,
0.25840031
],
[
0.55864123,
0.8140564,
0.78840827
],
[
0.27237871,
0.16777296,
0.29320899
]
] |
[
[
2.44170482610024,
0,
0.05699788679237749
],
[
-1.2147505601165784,
4.43440563614853,
-0.42325909227163067
],
[
0,
0,
6.37646
]
] |
[
true,
true,
true
] |
C-102887-506-57
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48499000
_cell_length_b 4.08638000
_cell_length_c 4.67862000
_cell_angle_alpha 83.32660000
_cell_angle_beta 105.41707000
_cell_angle_gamma 90.00192000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.46606275
_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 0.46885211 0.64231894 0.34438525 1
C C1 1 -0.03198289 0.41747537 0.34224862 1
C C2 1 0.79780412 0.34876985 0.00089326 1
C C3 1 1.08491825 0.11126854 0.57301695 1
C C4 1 0.31008321 0.82327800 0.02946585 1
C C5 1 0.73848577 0.70471237 0.88572867 1
C C6 1 0.25513286 0.17877062 0.91461092 1
C C7 1 0.58361727 -0.11541747 0.57098857 1
| -154.367134 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02053173
_cell_length_b 2.48499000
_cell_length_c 4.08638000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.92316168
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.93212919
_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 0.05738258 0.50000000 0.87886821 1.0
C C1 1 0.05845090 0.00000000 0.65402464 1.0
C C2 1 0.22912857 0.00000000 0.58531912 1.0
C C3 1 0.94154910 0.00000000 0.34597536 1.0
C C4 1 0.21484228 0.50000000 0.05982727 1.0
C C5 1 0.78515772 0.50000000 0.94017273 1.0
C C6 1 0.77087143 0.00000000 0.41468088 1.0
C C7 1 0.94261742 0.50000000 0.12113179 1.0
C C8 1 0.55738258 0.00000000 0.87886821 1.0
C C9 1 0.55845090 0.50000000 0.65402464 1.0
C C10 1 0.72912857 0.50000000 0.58531912 1.0
C C11 1 0.44154910 0.50000000 0.34597536 1.0
C C12 1 0.71484228 0.00000000 0.05982727 1.0
C C13 1 0.28515772 0.00000000 0.94017273 1.0
C C14 1 0.27087143 0.50000000 0.41468088 1.0
C C15 1 0.44261742 0.00000000 0.12113179 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.46885211,
0.64231894,
0.34438525
],
[
0.96801711,
0.41747537,
0.34224862
],
[
0.79780412,
0.34876985,
0.00089326
],
[
0.08491825000000008,
0.11126854,
0.57301695
],
[
0.31008321,
0.823278,
0.02946585
],
[
0.73848577,
0.70471237,
0.88572867
],
[
0.25513286,
0.17877062,
0.91461092
],
[
0.58361727,
0.88458253,
0.57098857
]
] |
[
[
2.3955707284739414,
0,
-0.6606180325867813
],
[
0.13081302452047594,
4.056584960296912,
0.47487673864773067
],
[
0,
0,
4.67862
]
] |
[
true,
true,
true
] |
C-96692-7228-16
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24058000
_cell_length_b 3.62787000
_cell_length_c 3.27836000
_cell_angle_alpha 75.52429000
_cell_angle_beta 130.49933000
_cell_angle_gamma 90.11374000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.24267638
_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 0.90851014 0.13834052 0.58702335 1
C C1 1 0.85364975 0.75651828 0.79962600 1
C C2 1 0.12129310 0.37476010 1.01318591 1
C C3 1 0.26977823 1.13874191 0.58711700 1
C C4 1 0.48256119 0.37516150 1.01327957 1
C C5 1 0.53742158 0.75698374 0.80067691 1
| -154.20191 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98584990
_cell_length_b 4.24058000
_cell_length_c 3.62787000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.08909003
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.48583288
_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 0.89331020 0.81941279 0.11820979 1.0
C C1 1 0.00000000 0.65825107 0.50000000 1.0
C C2 1 0.60668980 0.31941279 0.88179021 1.0
C C3 1 0.39331020 0.68058721 0.11820979 1.0
C C4 1 0.60668980 0.68058721 0.88179021 1.0
C C5 1 0.50000000 0.84174893 0.50000000 1.0
C C6 1 0.39331020 0.31941279 0.11820979 1.0
C C7 1 0.50000000 0.15825107 0.50000000 1.0
C C8 1 0.10668980 0.81941278 0.88179021 1.0
C C9 1 0.89331020 0.18058721 0.11820979 1.0
C C10 1 0.10668980 0.18058721 0.88179021 1.0
C C11 1 0.00000000 0.34174893 0.50000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.90851014,
0.13834052,
0.58702335
],
[
0.85364975,
0.75651828,
0.799626
],
[
0.1212931,
0.3747601,
0.013185910000000023
],
[
0.26977823,
0.13874191000000002,
0.587117
],
[
0.48256119,
0.3751615,
0.013279569999999907
],
[
0.53742158,
0.75698374,
0.80067691
]
] |
[
[
3.2245945342757096,
0,
-2.7539986975158897
],
[
0.7650397983380306,
3.42837646767271,
0.9068570117537281
],
[
0,
0,
3.27836
]
] |
[
true,
true,
true
] |
C-113068-6749-31
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50430000
_cell_length_b 3.29781000
_cell_length_c 7.49617000
_cell_angle_alpha 60.18975000
_cell_angle_beta 71.56505000
_cell_angle_gamma 67.81949000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.10084783
_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 -0.20089031 1.04057213 0.49618935 1
C C1 1 0.08502202 0.57912290 0.95782284 1
C C2 1 0.90074118 0.52516285 0.65393118 1
C C3 1 0.82794442 0.76378518 0.13089258 1
C C4 1 0.64248633 0.71063681 0.82696930 1
C C5 1 0.93200534 0.24729011 0.28888909 1
C C6 1 0.54048562 0.24119933 0.65388382 1
C C7 1 0.18965189 0.04718299 0.13089713 1
| -154.11227 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50430000
_cell_length_b 6.10755462
_cell_length_c 6.51836707
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.94275925
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 98.20198482
_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 0.93355217 0.00000000 0.89634987 1.0
C C1 1 0.21955664 0.00000000 0.43471638 1.0
C C2 1 0.85634994 0.82116628 0.73860804 1.0
C C3 1 0.14365006 0.17883372 0.26139196 1.0
C C4 1 0.78044336 0.00000000 0.56528362 1.0
C C5 1 0.06644783 0.00000000 0.10365013 1.0
C C6 1 0.85634994 0.17883372 0.73860804 1.0
C C7 1 0.14365006 0.82116628 0.26139196 1.0
C C8 1 0.43355217 0.50000000 0.89634987 1.0
C C9 1 0.71955664 0.50000000 0.43471638 1.0
C C10 1 0.35634994 0.32116628 0.73860804 1.0
C C11 1 0.64365006 0.67883373 0.26139196 1.0
C C12 1 0.28044336 0.50000000 0.56528362 1.0
C C13 1 0.56644783 0.50000000 0.10365013 1.0
C C14 1 0.35634994 0.67883373 0.73860804 1.0
C C15 1 0.64365006 0.32116628 0.26139196 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.79910969,
0.04057212999999993,
0.49618935
],
[
0.08502202,
0.5791229,
0.95782284
],
[
0.90074118,
0.52516285,
0.65393118
],
[
0.82794442,
0.76378518,
0.13089258
],
[
0.64248633,
0.71063681,
0.8269693
],
[
0.93200534,
0.24729011,
0.28888909
],
[
0.54048562,
0.24119933,
0.65388382
],
[
0.18965189,
0.04718299,
0.13089713
]
] |
[
[
2.3757875670385977,
0,
0.7919292432438778
],
[
0.7658748604726572,
2.757032965107019,
1.63943762415933
],
[
0,
0,
7.49617
]
] |
[
true,
true,
true
] |
C-142785-5183-57
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35354000
_cell_length_b 2.45421000
_cell_length_c 8.09082000
_cell_angle_alpha 107.63219000
_cell_angle_beta 66.42404000
_cell_angle_gamma 111.42196000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 55.84730536
_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 0.05605739 0.06080045 0.30467641 1
C C1 1 -0.05439347 0.93986873 0.73718585 1
C C2 1 0.54534299 0.51985972 1.01764623 1
C C3 1 0.67563168 -0.00549901 0.92749209 1
C C4 1 0.56538465 0.87184721 0.36036559 1
C C5 1 0.31461492 0.33677295 0.45047198 1
C C6 1 0.30683836 0.59640872 0.21420708 1
C C7 1 0.07580616 0.41430303 0.64680367 1
| -154.202234 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24372908
_cell_length_b 2.45421000
_cell_length_c 7.71071923
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.03383046
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 111.69464326
_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 0.37767879 0.00000000 0.47215541 1.0
C C1 1 0.43290422 0.50000000 0.90466485 1.0
C C2 1 0.13303599 0.50000000 0.18512523 1.0
C C3 1 0.56709578 0.50000000 0.09533515 1.0
C C4 1 0.12232121 0.50000000 0.52784459 1.0
C C5 1 0.24840003 0.00000000 0.61795098 1.0
C C6 1 0.25159997 0.50000000 0.38204902 1.0
C C7 1 0.36696401 0.00000000 0.81487477 1.0
C C8 1 0.87767879 0.50000000 0.47215541 1.0
C C9 1 0.93290422 0.00000000 0.90466485 1.0
C C10 1 0.63303599 0.00000000 0.18512523 1.0
C C11 1 0.06709578 0.00000000 0.09533515 1.0
C C12 1 0.62232121 0.00000000 0.52784459 1.0
C C13 1 0.74840003 0.50000000 0.61795098 1.0
C C14 1 0.75159997 0.00000000 0.38204902 1.0
C C15 1 0.86696401 0.50000000 0.81487477 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.05605739,
0.06080045,
0.30467641
],
[
0.9456065300000001,
0.93986873,
0.73718585
],
[
0.54534299,
0.51985972,
0.017646229999999985
],
[
0.67563168,
0.99450099,
0.92749209
],
[
0.56538465,
0.87184721,
0.36036559
],
[
0.31461492,
0.33677295,
0.45047198
],
[
0.30683836,
0.59640872,
0.21420708
],
[
0.07580616,
0.41430303,
0.64680367
]
] |
[
[
3.073622116199284,
0,
1.3412969911286008
],
[
-0.6535831800105789,
2.2457386392950647,
-0.7433933782893217
],
[
0,
0,
8.09082
]
] |
[
true,
true,
true
] |
C-90800-1393-21
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43674000
_cell_length_b 4.86819000
_cell_length_c 6.39358000
_cell_angle_alpha 103.38271000
_cell_angle_beta 100.54459000
_cell_angle_gamma 117.14373000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.30612180
_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 0.73818352 0.07499900 -0.04400615 1
C C1 1 0.20265779 0.70846682 0.12896302 1
C C2 1 0.60191937 0.77385553 0.79302328 1
C C3 1 0.67154971 0.33692190 0.29140914 1
C C4 1 0.53844581 0.39206127 0.48169012 1
C C5 1 -0.26315363 0.72082115 0.60303913 1
C C6 1 0.98829074 0.66095913 0.29517921 1
C C7 1 0.28326183 0.44922491 0.78816715 1
C C8 1 0.53234865 0.03515949 0.12751954 1
C C9 1 0.01468423 0.89096081 0.49501983 1
C C10 1 0.25605317 0.22065767 0.58709780 1
C C11 1 0.06772491 0.40151302 -0.04596767 1
| -154.221289 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43674000
_cell_length_b 4.49939460
_cell_length_c 6.21869238
_cell_angle_alpha 108.80498278
_cell_angle_beta 89.57871594
_cell_angle_gamma 105.67639880
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.30612180
_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 0.41700232 0.10568260 0.08576285 1.0
C C1 1 0.58599587 0.56618125 0.91279368 1.0
C C2 1 0.25212300 0.96750970 0.24873342 1.0
C C3 1 0.74787700 0.03249030 0.75126658 1.0
C C4 1 0.93380230 0.89704860 0.56006658 1.0
C C5 1 0.06619770 0.10295140 0.43993342 1.0
C C6 1 0.75285523 0.35245737 0.74657748 1.0
C C7 1 0.24714477 0.64754263 0.25342252 1.0
C C8 1 0.58299768 0.89431740 0.91423715 1.0
C C9 1 0.95646342 0.38261843 0.54673687 1.0
C C10 1 0.04353658 0.61738157 0.45326313 1.0
C C11 1 0.41400413 0.43381875 0.08720632 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.73818352,
0.074999,
0.95599385
],
[
0.20265779,
0.70846682,
0.12896302
],
[
0.60191937,
0.77385553,
0.79302328
],
[
0.67154971,
0.3369219,
0.29140914
],
[
0.53844581,
0.39206127,
0.48169012
],
[
0.73684637,
0.72082115,
0.60303913
],
[
0.98829074,
0.66095913,
0.29517921
],
[
0.28326183,
0.44922491,
0.78816715
],
[
0.53234865,
0.03515949,
0.12751954
],
[
0.01468423,
0.89096081,
0.49501983
],
[
0.25605317,
0.22065767,
0.5870978
],
[
0.06772491,
0.40151302,
0.95403233
]
] |
[
[
3.3787030376069396,
0,
-0.6289257597408763
],
[
-2.468877136556572,
4.041574335295459,
-1.1267637076908759
],
[
0,
0,
6.39358
]
] |
[
true,
true,
true
] |
C-189740-9333-34
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95144000
_cell_length_b 5.56998000
_cell_length_c 4.20455000
_cell_angle_alpha 53.78375000
_cell_angle_beta 72.35971000
_cell_angle_gamma 82.91170000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 70.96314027
_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 0.23235614 0.78378224 0.88085700 1
C C1 1 0.22992148 0.78209859 0.54962473 1
C C2 1 0.63230878 0.38363433 0.08100935 1
C C3 1 0.43186185 0.58325610 0.48137186 1
C C4 1 1.03200282 0.98330816 0.28129309 1
C C5 1 0.62983871 0.38215325 0.74959587 1
C C6 1 -0.16788225 0.18348244 0.68113853 1
C C7 1 0.82970974 0.18171194 0.34995231 1
C C8 1 0.02951032 0.98185080 0.94992849 1
C C9 1 0.42938422 0.58162604 0.15010176 1
| -154.436549 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20455000
_cell_length_b 2.42731279
_cell_length_c 3.02877666
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.21583524
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.40799061
_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 0.33392731 0.50000000 0.50203055 1.0
C C1 1 0.16607269 0.00000000 0.49796945 1.0
C C2 1 0.83392731 0.00000000 0.50203055 1.0
C C3 1 0.66607269 0.50000000 0.49796945 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.23235614,
0.78378224,
0.880857
],
[
0.22992148,
0.78209859,
0.54962473
],
[
0.63230878,
0.38363433,
0.08100935
],
[
0.43186185,
0.5832561,
0.48137186
],
[
0.03200281999999999,
0.98330816,
0.28129309
],
[
0.62983871,
0.38215325,
0.74959587
],
[
0.83211775,
0.18348244,
0.68113853
],
[
0.82970974,
0.18171194,
0.34995231
],
[
0.02951032,
0.9818508,
0.94992849
],
[
0.42938422,
0.58162604,
0.15010176
]
] |
[
[
3.7656346284805426,
0,
1.1974447454426471
],
[
-0.32525062145168593,
4.482033778536373,
3.2909364080310426
],
[
0,
0,
4.20455
]
] |
[
true,
true,
true
] |
C-170896-9077-42
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44018000
_cell_length_b 4.18638000
_cell_length_c 6.73932000
_cell_angle_alpha 68.39361000
_cell_angle_beta 79.69205000
_cell_angle_gamma 90.03120000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 62.80886241
_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 0.45832940 0.46392135 0.20904224 1
C C1 1 0.98534942 -0.00886499 0.15892707 1
C C2 1 0.10770929 1.15842498 0.91852244 1
C C3 1 0.32300881 0.62034073 0.48938595 1
C C4 1 0.66196241 0.26878489 0.81173398 1
C C5 1 0.76910899 0.51080204 0.59642449 1
C C6 1 -0.03558098 0.31305079 0.19860190 1
C C7 1 0.44138006 0.78548870 0.24890113 1
| -154.244753 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.76035821
_cell_length_b 2.44018000
_cell_length_c 4.18638000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.49141652
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 125.61801622
_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 0.25217536 0.50000000 0.08065545 1.0
C C1 1 0.22711778 0.00000000 0.55775394 1.0
C C2 1 0.60691546 0.50000000 0.48463928 1.0
C C3 1 0.39308454 0.50000000 0.51536072 1.0
C C4 1 0.55352123 0.00000000 0.48821073 1.0
C C5 1 0.44647877 0.00000000 0.51178927 1.0
C C6 1 0.24782464 0.00000000 0.91934455 1.0
C C7 1 0.27288222 0.50000000 0.44224606 1.0
C C8 1 0.75217536 0.00000000 0.08065545 1.0
C C9 1 0.72711777 0.50000000 0.55775394 1.0
C C10 1 0.10691546 0.00000000 0.48463928 1.0
C C11 1 0.89308454 0.00000000 0.51536072 1.0
C C12 1 0.05352123 0.50000000 0.48821073 1.0
C C13 1 0.94647877 0.50000000 0.51178927 1.0
C C14 1 0.74782464 0.50000000 0.91934455 1.0
C C15 1 0.77288223 0.00000000 0.44224606 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.4583294,
0.46392135,
0.20904224
],
[
0.98534942,
0.99113501,
0.15892707
],
[
0.10770929,
0.15842497999999994,
0.91852244
],
[
0.32300881,
0.62034073,
0.48938595
],
[
0.66196241,
0.26878489,
0.81173398
],
[
0.76910899,
0.51080204,
0.59642449
],
[
0.96441902,
0.31305079,
0.1986019
],
[
0.44138006,
0.7854887,
0.24890113
]
] |
[
[
2.400796029194335,
0,
0.4366427127580524
],
[
-0.2826839323055191,
3.8819468524442167,
1.5415433609259008
],
[
0,
0,
6.73932
]
] |
[
true,
true,
true
] |
C-41264-888-3
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51411000
_cell_length_b 3.51938000
_cell_length_c 3.31794000
_cell_angle_alpha 90.00361000
_cell_angle_beta 89.98684000
_cell_angle_gamma 59.98703000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.53234565
_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 0.24473803 0.71471572 0.95544517 1
C C1 1 0.17126970 0.25124959 0.45546527 1
C C2 1 -0.06023401 1.01951789 0.28761147 1
C C3 1 0.47561724 -0.05294128 0.78757026 1
C C4 1 0.47596811 0.25132682 0.12098587 1
C C5 1 0.93966523 0.71475697 0.62095526 1
| -154.409177 | 178 | 178 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51508426
_cell_length_b 3.51508426
_cell_length_c 3.31794000
_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 35.50345668
_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 0.76784118 0.23215882 0.91666667 1.0
C C1 1 0.23215882 0.76784118 0.41666667 1.0
C C2 1 0.76784118 0.53568236 0.25000000 1.0
C C3 1 0.23215882 0.46431764 0.75000000 1.0
C C4 1 0.53568236 0.76784118 0.08333333 1.0
C C5 1 0.46431764 0.23215882 0.58333333 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.24473803,
0.71471572,
0.95544517
],
[
0.1712697,
0.25124959,
0.45546527
],
[
0.93976599,
0.019517889999999927,
0.28761147
],
[
0.47561724,
0.94705872,
0.78757026
],
[
0.47596811,
0.25132682,
0.12098587
],
[
0.93966523,
0.71475697,
0.62095526
]
] |
[
[
3.514109907305948,
0,
0.000807139506372158
],
[
1.7603799967425384,
3.047474003547626,
-0.00022174341460315362
],
[
0,
0,
3.31794
]
] |
[
true,
true,
true
] |
C-194844-3110-45
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45796000
_cell_length_b 7.51849000
_cell_length_c 8.49900000
_cell_angle_alpha 124.08789000
_cell_angle_beta 73.16896000
_cell_angle_gamma 90.08011000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 121.91274603
_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 0.40416959 0.52321765 0.44907819 1
C C1 1 0.82798759 0.62366687 0.02967487 1
C C2 1 0.60042584 0.60663064 0.75897780 1
C C3 1 1.04487751 0.68457252 0.31192485 1
C C4 1 0.49548595 0.27101926 0.86198087 1
C C5 1 0.39627466 0.06351765 -0.04605888 1
C C6 1 0.56924041 0.25104791 0.28140210 1
C C7 1 0.43738325 0.70270563 0.41937195 1
C C8 1 1.33358352 0.07182878 0.51812764 1
C C9 1 0.79284982 0.11332508 0.05777783 1
C C10 1 0.88336694 0.11773081 0.46766650 1
C C11 1 0.23822840 0.94882298 0.61572875 1
C C12 1 0.20922478 0.68233564 0.14841783 1
C C13 1 0.60548051 0.02693883 0.74905117 1
C C14 1 -0.03463352 0.24590618 0.38531031 1
C C15 1 -0.19036953 0.50756300 0.54366587 1
C C16 1 -0.05080464 0.37621090 0.90906802 1
C C17 1 1.00721043 0.63192617 0.85241414 1
| -154.088762 | 6 | 6 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15049000
_cell_length_b 2.45796000
_cell_length_c 7.51849000
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.69241029
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 121.91288465
_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 0.55092181 0.00000000 0.07413946 1.0
C C1 1 0.97032513 0.00000000 0.59399200 1.0
C C2 1 0.24102220 0.50000000 0.84765284 1.0
C C3 1 0.68807515 0.50000000 0.37264767 1.0
C C4 1 0.13801913 0.50000000 0.40903839 1.0
C C5 1 0.04605888 0.50000000 0.10957653 1.0
C C6 1 0.71859790 0.00000000 0.96964581 1.0
C C7 1 0.58062805 0.00000000 0.28333368 1.0
C C8 1 0.48187236 0.00000000 0.55370114 1.0
C C9 1 0.94222217 0.00000000 0.05554725 1.0
C C10 1 0.53233350 0.50000000 0.65006431 1.0
C C11 1 0.38427125 0.00000000 0.33309423 1.0
C C12 1 0.85158217 0.50000000 0.53391781 1.0
C C13 1 0.25094883 0.50000000 0.27788766 1.0
C C14 1 0.61468969 0.50000000 0.86059587 1.0
C C15 1 0.45633413 0.50000000 0.96389713 1.0
C C16 1 0.09093198 0.00000000 0.46714288 1.0
C C17 1 0.14758586 0.00000000 0.77951203 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 |
[
[
0.40416959,
0.52321765,
0.44907819
],
[
0.82798759,
0.62366687,
0.02967487
],
[
0.60042584,
0.60663064,
0.7589778
],
[
0.044877510000000065,
0.68457252,
0.31192485
],
[
0.49548595,
0.27101926,
0.86198087
],
[
0.39627466,
0.06351765,
0.95394112
],
[
0.56924041,
0.25104791,
0.2814021
],
[
0.43738325,
0.70270563,
0.41937195
],
[
0.3335835199999999,
0.07182878,
0.51812764
],
[
0.79284982,
0.11332508,
0.05777783
],
[
0.88336694,
0.11773081,
0.4676665
],
[
0.2382284,
0.94882298,
0.61572875
],
[
0.20922478,
0.68233564,
0.14841783
],
[
0.60548051,
0.02693883,
0.74905117
],
[
0.96536648,
0.24590618,
0.38531031
],
[
0.80963047,
0.507563,
0.54366587
],
[
0.94919536,
0.3762109,
0.90906802
],
[
0.00721042999999999,
0.63192617,
0.85241414
]
] |
[
[
2.3526678120364966,
0,
0.7117032582526253
],
[
1.26374277919813,
6.0970628758168495,
-4.21384270665868
],
[
0,
0,
8.499
]
] |
[
true,
true,
true
] |
C-126167-1633-18
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42997000
_cell_length_b 2.42992000
_cell_length_c 8.71276000
_cell_angle_alpha 97.26385000
_cell_angle_beta 82.08672000
_cell_angle_gamma 59.97677000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.95906585
_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 0.59521717 0.86699124 0.21793017 1
C C1 1 0.22194585 0.89045706 -0.11481375 1
C C2 1 0.53212398 0.60111222 0.55502957 1
C C3 1 0.26099091 0.53466263 0.21868822 1
C C4 1 0.88787587 0.55780886 0.88604888 1
C C5 1 0.86658982 -0.06664231 0.55419471 1
| -154.454837 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42909174
_cell_length_b 2.42992000
_cell_length_c 8.40412531
_cell_angle_alpha 89.23333157
_cell_angle_beta 89.13324649
_cell_angle_gamma 60.01263648
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.95906585
_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 0.36299690 0.33551390 0.66854970 1.0
C C1 1 0.65698166 0.68531940 0.00129362 1.0
C C2 1 0.63700310 0.66448610 0.33145030 1.0
C C3 1 0.02952869 0.00206877 0.66779165 1.0
C C4 1 0.34301834 0.31468060 0.99870638 1.0
C C5 1 0.97047131 0.99793123 0.33220835 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.59521717,
0.86699124,
0.21793017
],
[
0.22194585,
0.89045706,
0.88518625
],
[
0.53212398,
0.60111222,
0.55502957
],
[
0.26099091,
0.53466263,
0.21868822
],
[
0.88787587,
0.55780886,
0.88604888
],
[
0.86658982,
0.93335769,
0.55419471
]
] |
[
[
2.4068308045223605,
0,
0.33454398709623684
],
[
1.2702069985013675,
2.0485827740738394,
-0.30723607393351643
],
[
0,
0,
8.71276
]
] |
[
true,
true,
true
] |
C-193946-2107-9
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48099000
_cell_length_b 3.68826000
_cell_length_c 4.21885000
_cell_angle_alpha 75.15628000
_cell_angle_beta 89.94482000
_cell_angle_gamma 70.37027000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99384910
_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 0.10903159 0.39166958 -0.00691629 1
C C1 1 0.53085631 0.54794677 0.12424991 1
C C2 1 0.64971809 0.30492779 0.49723947 1
C C3 1 0.07120992 0.46214452 0.62804974 1
C C4 1 0.33065691 0.94624196 0.19926960 1
C C5 1 0.85051788 0.90708598 0.42181897 1
| -154.309831 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94782135
_cell_length_b 2.48099000
_cell_length_c 4.21885000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.76227903
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.98774823
_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 0.51891084 0.00000000 0.18251698 1.0
C C1 1 0.44077224 0.50000000 0.31368318 1.0
C C2 1 0.55922776 0.50000000 0.68631682 1.0
C C3 1 0.48108916 0.00000000 0.81748302 1.0
C C4 1 0.24162464 0.50000000 0.38870287 1.0
C C5 1 0.25837536 0.00000000 0.61129713 1.0
C C6 1 0.01891084 0.50000000 0.18251698 1.0
C C7 1 0.94077224 0.00000000 0.31368318 1.0
C C8 1 0.05922776 0.00000000 0.68631682 1.0
C C9 1 0.98108916 0.50000000 0.81748302 1.0
C C10 1 0.74162464 0.00000000 0.38870287 1.0
C C11 1 0.75837536 0.50000000 0.61129713 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.10903159,
0.39166958,
0.99308371
],
[
0.53085631,
0.54794677,
0.12424991
],
[
0.64971809,
0.30492779,
0.49723947
],
[
0.07120992,
0.46214452,
0.62804974
],
[
0.33065691,
0.94624196,
0.1992696
],
[
0.85051788,
0.90708598,
0.42181897
]
] |
[
[
2.480988849429825,
0,
0.002389373322094666
],
[
1.2381259329671077,
3.343280520724535,
0.944871081925048
],
[
0,
0,
4.21885
]
] |
[
true,
true,
true
] |
C-56512-1663-46
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42898000
_cell_length_b 3.69331000
_cell_length_c 6.68480000
_cell_angle_alpha 73.04855000
_cell_angle_beta 85.67149000
_cell_angle_gamma 86.06612000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.13172590
_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 0.70293975 0.26087451 0.11218579 1
C C1 1 0.20295123 0.76088917 0.36219620 1
C C2 1 0.70314239 0.92794684 0.27899657 1
C C3 1 0.20311960 0.42793362 1.02900596 1
C C4 1 0.20312604 0.42796287 0.52901866 1
C C5 1 0.70293938 0.26089435 0.61220623 1
C C6 1 0.20294214 0.76087009 0.86220616 1
C C7 1 0.70313137 -0.07205575 0.77902014 1
| -154.436191 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42427030
_cell_length_b 2.42482783
_cell_length_c 2.97716608
_cell_angle_alpha 94.38042668
_cell_angle_beta 104.31457424
_cell_angle_gamma 119.87905598
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C2
_cell_volume 14.28293147
_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 0.83309490 0.66637421 0.99965583 1.0
C C1 1 0.16690510 0.33362579 0.00034417 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.70293975,
0.26087451,
0.11218579
],
[
0.20295123,
0.76088917,
0.3621962
],
[
0.70314239,
0.92794684,
0.27899657
],
[
0.2031196,
0.42793362,
0.02900596000000011
],
[
0.20312604,
0.42796287,
0.52901866
],
[
0.70293938,
0.26089435,
0.61220623
],
[
0.20294214,
0.76087009,
0.86220616
],
[
0.70313137,
0.92794425,
0.77902014
]
] |
[
[
2.422051823159283,
0,
0.18332704746106973
],
[
0.17259931887644486,
3.528624899453709,
1.0768261466823175
],
[
0,
0,
6.6848
]
] |
[
true,
true,
true
] |
C-13906-5787-43
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30660000
_cell_length_b 3.64111000
_cell_length_c 4.18498000
_cell_angle_alpha 62.16608000
_cell_angle_beta 100.90483000
_cell_angle_gamma 92.30980000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.68493367
_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 0.10500319 0.89858100 0.25572850 1
C C1 1 -0.08696910 0.68502088 1.06272131 1
C C2 1 0.41214982 0.62480317 0.56319364 1
C C3 1 1.10480037 0.27904229 0.25559113 1
C C4 1 0.41235264 0.24434188 0.56333101 1
C C5 1 0.60412211 0.83836328 0.75620082 1
| -154.135975 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30660000
_cell_length_b 3.64111000
_cell_length_c 4.06721141
_cell_angle_alpha 114.50704220
_cell_angle_beta 99.12422904
_cell_angle_gamma 92.30980000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.68493367
_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 0.84642668 0.98315634 0.84626743 1.0
C C1 1 0.65445439 0.57658904 0.65326024 1.0
C C2 1 0.15357332 0.01684366 0.15373257 1.0
C C3 1 0.84622387 0.36348026 0.84613006 1.0
C C4 1 0.15377613 0.63651974 0.15386994 1.0
C C5 1 0.34554561 0.42341096 0.34673976 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.10500319,
0.898581,
0.2557285
],
[
0.9130309,
0.68502088,
0.06272130999999992
],
[
0.41214982,
0.62480317,
0.56319364
],
[
0.10480036999999998,
0.27904229,
0.25559113
],
[
0.41235264,
0.24434188,
0.56333101
],
[
0.60412211,
0.83836328,
0.75620082
]
] |
[
[
3.2468919585682507,
0,
-0.6255367050659995
],
[
0.17808569671130428,
3.2149221153535574,
1.7000715599460676
],
[
0,
0,
4.18498
]
] |
[
true,
true,
true
] |
C-34633-9015-5
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46873000
_cell_length_b 3.78439000
_cell_length_c 5.68828000
_cell_angle_alpha 90.04793000
_cell_angle_beta 115.96659000
_cell_angle_gamma 90.00802000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.77864584
_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 0.74522827 0.72857872 0.71517143 1
C C1 1 0.61705284 0.92263321 0.08247400 1
C C2 1 0.40740690 0.22226444 0.87526080 1
C C3 1 0.47332183 0.60798321 0.44026500 1
C C4 1 0.40670746 0.62309672 0.87486458 1
C C5 1 0.29203393 0.92200501 0.25509976 1
C C6 1 0.74585602 0.11613588 0.71550730 1
C C7 1 0.47391514 0.23536461 0.44069283 1
| -154.110339 | 25 | 25 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46873000
_cell_length_b 3.78439000
_cell_length_c 5.11409212
_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 47.77910686
_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 0.30622142 0.71517143 1.0
C C1 1 0.50000000 0.50000000 0.08247400 1.0
C C2 1 0.50000000 0.79990714 0.87526080 1.0
C C3 1 0.00000000 0.18562591 0.44026500 1.0
C C4 1 0.50000000 0.20009286 0.87526080 1.0
C C5 1 0.00000000 0.50000000 0.25509976 1.0
C C6 1 0.00000000 0.69377858 0.71517143 1.0
C C7 1 0.00000000 0.81437409 0.44026500 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.74522827,
0.72857872,
0.71517143
],
[
0.61705284,
0.92263321,
0.082474
],
[
0.4074069,
0.22226444,
0.8752608
],
[
0.47332183,
0.60798321,
0.440265
],
[
0.40670746,
0.62309672,
0.87486458
],
[
0.29203393,
0.92200501,
0.25509976
],
[
0.74585602,
0.11613588,
0.7155073
],
[
0.47391514,
0.23536461,
0.44069283
]
] |
[
[
2.2195105068280743,
0,
-1.0809259562892286
],
[
-0.002130970950683998,
3.7843880758855013,
-0.003165779278788292
],
[
0,
0,
5.68828
]
] |
[
true,
true,
true
] |
C-102915-7408-34
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45634000
_cell_length_b 4.41480000
_cell_length_c 6.42764000
_cell_angle_alpha 83.85572000
_cell_angle_beta 101.01863000
_cell_angle_gamma 74.09968000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 64.85551909
_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 -0.37151532 0.99123933 0.17785701 1
C C1 1 0.44069712 0.49335031 0.30241094 1
C C2 1 0.36586669 0.06301106 0.72437849 1
C C3 1 0.92084057 1.06811989 0.83845303 1
C C4 1 1.03143710 0.06019585 1.05155766 1
C C5 1 0.65324049 0.14357452 0.38486597 1
C C6 1 -0.15268677 0.64140505 0.26134601 1
C C7 1 0.25164662 1.07310330 0.51107419 1
| -154.152777 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49185966
_cell_length_b 2.45634000
_cell_length_c 6.98477131
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.08867323
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 129.71232408
_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 0.08854550 0.50000000 0.10350448 1.0
C C1 1 0.27521304 0.00000000 0.97895055 1.0
C C2 1 0.27939889 0.50000000 0.55698300 1.0
C C3 1 0.22060111 0.00000000 0.44301700 1.0
C C4 1 0.61721691 0.50000000 0.22980383 1.0
C C5 1 0.41145450 0.00000000 0.89649552 1.0
C C6 1 0.22478696 0.50000000 0.02104945 1.0
C C7 1 0.38278309 0.50000000 0.77019617 1.0
C C8 1 0.58854550 0.00000000 0.10350448 1.0
C C9 1 0.77521304 0.50000000 0.97895055 1.0
C C10 1 0.77939889 0.00000000 0.55698300 1.0
C C11 1 0.72060111 0.50000000 0.44301700 1.0
C C12 1 0.11721691 0.00000000 0.22980383 1.0
C C13 1 0.91145450 0.50000000 0.89649552 1.0
C C14 1 0.72478696 0.00000000 0.02104945 1.0
C C15 1 0.88278309 0.00000000 0.77019617 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.62848468,
0.99123933,
0.17785701
],
[
0.44069712,
0.49335031,
0.30241094
],
[
0.36586669,
0.06301106,
0.72437849
],
[
0.92084057,
0.06811988999999996,
0.83845303
],
[
0.031437099999999996,
0.06019585,
0.05155766000000006
],
[
0.65324049,
0.14357452,
0.38486597
],
[
0.84731323,
0.64140505,
0.26134601
],
[
0.25164662,
0.0731033000000001,
0.51107419
]
] |
[
[
2.411057590932548,
0,
-0.46947575955158544
],
[
1.3242240553400833,
4.1849262678987,
0.4725270611405467
],
[
0,
0,
6.42764
]
] |
[
true,
true,
true
] |
C-177252-751-7
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48441000
_cell_length_b 3.82435000
_cell_length_c 5.98329000
_cell_angle_alpha 59.63502000
_cell_angle_beta 77.97026000
_cell_angle_gamma 71.01684000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.31531363
_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 0.75970097 0.45071845 0.83249623 1
C C1 1 0.21152434 0.37992599 0.99754829 1
C C2 1 0.58246245 0.96339435 0.66976393 1
C C3 1 -0.02898406 1.07944568 0.77594909 1
C C4 1 0.46123024 0.65559750 0.21977121 1
C C5 1 0.63490238 0.14302397 0.38310804 1
C C6 1 0.24664245 0.02641363 0.27704454 1
C C7 1 0.00916972 0.72615882 0.05487467 1
| -154.222055 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23272043
_cell_length_b 2.48441000
_cell_length_c 5.22409953
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.32839051
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.63065954
_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 0.14684165 0.00000000 0.19363749 1.0
C C1 1 0.09971185 0.50000000 0.02858543 1.0
C C2 1 0.97186985 0.00000000 0.35636979 1.0
C C3 1 0.86075160 0.50000000 0.25018463 1.0
C C4 1 0.85315835 0.00000000 0.80636251 1.0
C C5 1 0.02813015 0.00000000 0.64363021 1.0
C C6 1 0.13924840 0.50000000 0.74981537 1.0
C C7 1 0.90028815 0.50000000 0.97141457 1.0
C C8 1 0.64684165 0.50000000 0.19363749 1.0
C C9 1 0.59971185 0.00000000 0.02858543 1.0
C C10 1 0.47186985 0.50000000 0.35636979 1.0
C C11 1 0.36075160 0.00000000 0.25018463 1.0
C C12 1 0.35315835 0.50000000 0.80636251 1.0
C C13 1 0.52813015 0.50000000 0.64363021 1.0
C C14 1 0.63924840 0.00000000 0.74981537 1.0
C C15 1 0.40028815 0.00000000 0.97141457 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.75970097,
0.45071845,
0.83249623
],
[
0.21152434,
0.37992599,
0.99754829
],
[
0.58246245,
0.96339435,
0.66976393
],
[
0.97101594,
0.07944568000000007,
0.77594909
],
[
0.46123024,
0.6555975,
0.21977121
],
[
0.63490238,
0.14302397,
0.38310804
],
[
0.24664245,
0.02641363,
0.27704454
],
[
0.00916972,
0.72615882,
0.05487467
]
] |
[
[
2.429851238755613,
0,
0.5177991943000816
],
[
0.8599860289772011,
3.185699963151276,
1.9332337409744282
],
[
0,
0,
5.98329
]
] |
[
true,
true,
true
] |
C-13661-7792-24
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43742000
_cell_length_b 4.86162000
_cell_length_c 9.13301000
_cell_angle_alpha 70.87911000
_cell_angle_beta 89.93240000
_cell_angle_gamma 59.83966000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.62433733
_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 -0.02447365 0.23204069 0.25182807 1
C C1 1 0.40604169 0.80115919 0.06876913 1
C C2 1 0.64413242 0.06411453 0.26541329 1
C C3 1 0.60472206 0.10238430 -0.17368946 1
C C4 1 1.01855249 0.18851708 0.74609669 1
C C5 1 0.88626500 0.82120105 0.54985439 1
C C6 1 0.18509942 0.52218392 0.50073363 1
C C7 1 1.02567779 0.68180317 0.31409880 1
C C8 1 0.61580863 0.59177873 0.24071558 1
C C9 1 0.80670449 0.90014250 -0.00992812 1
C C10 1 0.89525236 0.31194463 0.57072828 1
C C11 1 1.23845270 -0.03090879 0.56082150 1
| -154.246482 | 6 | 6 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20347059
_cell_length_b 2.43742000
_cell_length_c 8.48794569
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.06713203
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.62442854
_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 0.48386876 0.50000000 0.25182807 1.0
C C1 1 0.86992832 0.50000000 0.06876913 1.0
C C2 1 0.32952782 0.00000000 0.26541329 1.0
C C3 1 0.92869484 0.00000000 0.82631054 1.0
C C4 1 0.93461377 0.50000000 0.74609669 1.0
C C5 1 0.37105544 0.00000000 0.54985439 1.0
C C6 1 0.02291755 0.00000000 0.50073363 1.0
C C7 1 0.99590197 0.00000000 0.31409880 1.0
C C8 1 0.83249431 0.50000000 0.24071558 1.0
C C9 1 0.89021438 0.00000000 0.99007188 1.0
C C10 1 0.88267291 0.50000000 0.57072828 1.0
C C11 1 0.52991271 0.50000000 0.56082150 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.97552635,
0.23204069,
0.25182807
],
[
0.40604169,
0.80115919,
0.06876913
],
[
0.64413242,
0.06411453,
0.26541329
],
[
0.60472206,
0.1023843,
0.82631054
],
[
0.018552490000000033,
0.18851708,
0.74609669
],
[
0.886265,
0.82120105,
0.54985439
],
[
0.18509942,
0.52218392,
0.50073363
],
[
0.025677790000000034,
0.68180317,
0.3140988
],
[
0.61580863,
0.59177873,
0.24071558
],
[
0.80670449,
0.9001425,
0.99007188
],
[
0.89525236,
0.31194463,
0.57072828
],
[
0.23845270000000007,
0.96909121,
0.5608215
]
] |
[
[
2.437418303521143,
0,
0.0028757712203750308
],
[
2.440705607205725,
3.891310841788072,
1.5924839389887566
],
[
0,
0,
9.13301
]
] |
[
true,
true,
true
] |
C-13677-4233-3
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45657000
_cell_length_b 3.66278000
_cell_length_c 6.47614000
_cell_angle_alpha 99.52326000
_cell_angle_beta 100.93974000
_cell_angle_gamma 109.59041000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.22162595
_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 -0.35133867 0.80674152 0.15181746 1
C C1 1 0.81687463 0.72038886 0.57344487 1
C C2 1 0.52929456 0.27952588 0.43545592 1
C C3 1 0.94076725 0.24894648 0.29005220 1
C C4 1 1.11270355 0.64678499 0.23868805 1
C C5 1 0.51110018 0.76566018 0.91562188 1
C C6 1 -0.04587926 0.75791384 0.80961783 1
C C7 1 0.35431237 0.88076005 0.48640959 1
| -154.286703 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90150961
_cell_length_b 2.45657000
_cell_length_c 6.43970486
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.93736429
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 104.44325262
_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 0.12670706 0.50000000 0.21081371 1.0
C C1 1 0.87329294 0.50000000 0.78918629 1.0
C C2 1 0.22128001 0.00000000 0.92717524 1.0
C C3 1 0.27871999 0.50000000 0.07282476 1.0
C C4 1 0.00329349 0.00000000 0.12394311 1.0
C C5 1 0.22426418 0.50000000 0.44700929 1.0
C C6 1 0.27573582 0.00000000 0.55299071 1.0
C C7 1 0.99670651 0.00000000 0.87605689 1.0
C C8 1 0.62670706 0.00000000 0.21081371 1.0
C C9 1 0.37329294 0.00000000 0.78918629 1.0
C C10 1 0.72128001 0.50000000 0.92717524 1.0
C C11 1 0.77871999 0.00000000 0.07282476 1.0
C C12 1 0.50329349 0.50000000 0.12394311 1.0
C C13 1 0.72426418 0.00000000 0.44700929 1.0
C C14 1 0.77573582 0.50000000 0.55299071 1.0
C C15 1 0.49670651 0.50000000 0.87605689 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.6486613299999999,
0.80674152,
0.15181746
],
[
0.81687463,
0.72038886,
0.57344487
],
[
0.52929456,
0.27952588,
0.43545592
],
[
0.94076725,
0.24894648,
0.2900522
],
[
0.11270354999999999,
0.64678499,
0.23868805
],
[
0.51110018,
0.76566018,
0.91562188
],
[
0.95412074,
0.75791384,
0.80961783
],
[
0.35431237,
0.88076005,
0.48640959
]
] |
[
[
2.4119275421332484,
0,
-0.4661992024865204
],
[
-1.3679719215428114,
3.343258089982721,
-0.6059995825374461
],
[
0,
0,
6.47614
]
] |
[
true,
true,
true
] |
C-56489-4783-59
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43159000
_cell_length_b 5.70980000
_cell_length_c 4.20398000
_cell_angle_alpha 78.31596000
_cell_angle_beta 90.03114000
_cell_angle_gamma 88.22674000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.12943149
_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 0.31879676 0.80224404 0.93357951 1
C C1 1 0.87952076 0.30972611 0.93207692 1
C C2 1 -0.12035738 0.30760600 0.26588918 1
C C3 1 0.81879676 0.80224404 0.43357951 1
C C4 1 0.31891861 0.80012394 0.26739176 1
C C5 1 0.81891861 0.80012394 0.76739176 1
C C6 1 0.37952076 0.30972611 0.43207692 1
C C7 1 0.37964262 0.30760600 0.76588918 1
| -154.447435 | 15 | 15 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20398000
_cell_length_b 2.43159000
_cell_length_c 5.70980000
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.68404000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.15818673
_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 0.16696705 0.21825020 0.25106005 1.0
C C1 1 0.16696705 0.78174980 0.75106005 1.0
C C2 1 0.33303295 0.28174980 0.74893995 1.0
C C3 1 0.83303295 0.21825020 0.24893995 1.0
C C4 1 0.66696705 0.71825020 0.25106005 1.0
C C5 1 0.66696705 0.28174980 0.75106005 1.0
C C6 1 0.83303295 0.78174980 0.74893995 1.0
C C7 1 0.33303295 0.71825020 0.24893995 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.31879676,
0.80224404,
0.93357951
],
[
0.87952076,
0.30972611,
0.93207692
],
[
0.87964262,
0.307606,
0.26588918
],
[
0.81879676,
0.80224404,
0.43357951
],
[
0.31891861,
0.80012394,
0.26739176
],
[
0.81891861,
0.80012394,
0.76739176
],
[
0.37952076,
0.30972611,
0.43207692
],
[
0.37964262,
0.307606,
0.76588918
]
] |
[
[
2.431589640869497,
0,
-0.001321558228471292
],
[
0.17731415754178234,
5.588676567713019,
1.1563174092915323
],
[
0,
0,
4.20398
]
] |
[
true,
true,
true
] |
C-148258-4740-53
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45374000
_cell_length_b 4.59121000
_cell_length_c 7.14098000
_cell_angle_alpha 98.03863000
_cell_angle_beta 107.26293000
_cell_angle_gamma 111.65535000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.52585029
_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 1.19301486 0.99586857 0.36883223 1
C C1 1 -0.03522375 0.42841804 0.97179577 1
C C2 1 0.96199931 0.62045668 0.32790866 1
C C3 1 0.12907126 0.71959501 0.89457820 1
C C4 1 1.00611132 1.04113184 0.67878731 1
C C5 1 0.12696523 0.52526053 0.53762431 1
C C6 1 1.08531530 0.10553446 0.18721326 1
C C7 1 0.20249094 0.21580159 0.88993746 1
C C8 1 0.84211701 0.68448267 0.65942004 1
C C9 1 0.89629152 1.14974846 0.49696569 1
C C10 1 0.24822771 0.46230864 0.20630597 1
C C11 1 -0.10799340 -0.06774496 -0.02351079 1
| -154.072229 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45374000
_cell_length_b 4.33422442
_cell_length_c 6.82750435
_cell_angle_alpha 105.52597030
_cell_angle_beta 92.80908719
_cell_angle_gamma 100.09195818
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.52585029
_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 0.78936834 0.57693995 0.56406673 1.0
C C1 1 0.52561673 0.14439047 0.96110319 1.0
C C2 1 0.97468826 0.95235183 0.60499030 1.0
C C3 1 0.47438327 0.85560953 0.03889681 1.0
C C4 1 0.24724645 0.53167667 0.25411165 1.0
C C5 1 0.02531174 0.04764817 0.39500970 1.0
C C6 1 0.75275355 0.46832333 0.74588835 1.0
C C7 1 0.05780618 0.35700692 0.04296150 1.0
C C8 1 0.45926859 0.88832584 0.27347892 1.0
C C9 1 0.21063166 0.42306005 0.43593327 1.0
C C10 1 0.54073141 0.11167416 0.72652108 1.0
C C11 1 0.94219382 0.64299308 0.95703850 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.1930148599999999,
0.99586857,
0.36883223
],
[
0.96477625,
0.42841804,
0.97179577
],
[
0.96199931,
0.62045668,
0.32790866
],
[
0.12907126,
0.71959501,
0.8945782
],
[
0.006111320000000031,
0.04113184000000003,
0.67878731
],
[
0.12696523,
0.52526053,
0.53762431
],
[
0.08531529999999998,
0.10553446,
0.18721326
],
[
0.20249094,
0.21580159,
0.88993746
],
[
0.84211701,
0.68448267,
0.65942004
],
[
0.89629152,
0.14974846000000008,
0.49696569
],
[
0.24822771,
0.46230864,
0.20630597
],
[
0.8920066,
0.93225504,
0.97648921
]
] |
[
[
2.3432063724636043,
0,
-0.7281647366125031
],
[
-1.9736987487397926,
4.095303349676539,
-0.6420381510869149
],
[
0,
0,
7.14098
]
] |
[
true,
true,
true
] |
C-73669-4812-64
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73027000
_cell_length_b 4.93323000
_cell_length_c 5.73137000
_cell_angle_alpha 87.88767000
_cell_angle_beta 129.05703000
_cell_angle_gamma 113.50883000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.61407981
_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 -0.02938936 0.49765775 0.14568423 1
C C1 1 0.72862786 0.00996028 0.60946361 1
C C2 1 0.03317944 0.02594864 0.28570859 1
C C3 1 0.38157067 0.05196087 0.64592776 1
C C4 1 0.48843227 0.98805628 1.11219547 1
C C5 1 0.58787230 0.38828342 0.79122304 1
C C6 1 0.81594349 0.53285084 0.64810047 1
C C7 1 0.10584830 0.87880031 0.75763249 1
C C8 1 0.04323766 0.35045001 0.61756241 1
C C9 1 0.26061096 0.84355524 0.25526638 1
C C10 1 0.69460855 0.32445755 0.25754109 1
C C11 1 0.34744707 0.36632421 0.29394577 1
| -154.17714 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73027000
_cell_length_b 4.45210857
_cell_length_c 4.85496521
_cell_angle_alpha 105.71532987
_cell_angle_beta 111.28581209
_cell_angle_gamma 91.53125403
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.61407981
_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 0.57107342 0.69402587 0.30942872 1.0
C C1 1 0.78913811 0.15780525 0.82173125 1.0
C C2 1 0.17681987 0.83405023 0.83771961 1.0
C C3 1 0.21466004 0.19426940 0.86373184 1.0
C C4 1 0.51016156 0.66053711 0.79982725 1.0
C C5 1 0.48983844 0.33946289 0.20017275 1.0
C C6 1 0.26334990 0.19644211 0.34462181 1.0
C C7 1 0.42892658 0.30597413 0.69057128 1.0
C C8 1 0.82318013 0.16594977 0.16228039 1.0
C C9 1 0.73665010 0.80355789 0.65537819 1.0
C C10 1 0.78533996 0.80573060 0.13626816 1.0
C C11 1 0.21086189 0.84219475 0.17826875 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.97061064,
0.49765775,
0.14568423
],
[
0.72862786,
0.00996028,
0.60946361
],
[
0.03317944,
0.02594864,
0.28570859
],
[
0.38157067,
0.05196087,
0.64592776
],
[
0.48843227,
0.98805628,
0.11219547000000007
],
[
0.5878723,
0.38828342,
0.79122304
],
[
0.81594349,
0.53285084,
0.64810047
],
[
0.1058483,
0.87880031,
0.75763249
],
[
0.04323766,
0.35045001,
0.61756241
],
[
0.26061096,
0.84355524,
0.25526638
],
[
0.69460855,
0.32445755,
0.25754109
],
[
0.34744707,
0.36632421,
0.29394577
]
] |
[
[
2.8966261845643633,
0,
-2.350419328502065
],
[
-2.386607392359146,
4.313675954187505,
0.1818327525535321
],
[
0,
0,
5.73137
]
] |
[
true,
true,
true
] |
C-141022-7340-32
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48817000
_cell_length_b 3.51689000
_cell_length_c 4.30467000
_cell_angle_alpha 65.90519000
_cell_angle_beta 106.76560000
_cell_angle_gamma 89.99352000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.62407358
_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 0.27151666 0.94124624 0.70111297 1
C C1 1 1.10490734 0.35815169 0.36767563 1
C C2 1 -0.06181667 0.27457957 0.03444630 1
C C3 1 0.43824067 1.02481836 1.03434230 1
C C4 1 0.60484999 0.60791291 0.36777963 1
C C5 1 0.77157401 0.69148503 0.70100897 1
| -154.548785 | 227 | 227 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51689237
_cell_length_b 3.51689237
_cell_length_c 3.51689237
_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 43.49879578
_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 0.50000000 0.00000000 1.0
C C1 1 0.75000000 0.75000000 0.75000000 1.0
C C2 1 0.00000000 0.00000000 0.50000000 1.0
C C3 1 0.75000000 0.25000000 0.25000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
C C5 1 0.25000000 0.75000000 0.25000000 1.0
C C6 1 0.50000000 0.00000000 0.00000000 1.0
C C7 1 0.25000000 0.25000000 0.75000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.27151666,
0.94124624,
0.70111297
],
[
0.10490734000000002,
0.35815169,
0.36767563
],
[
0.93818333,
0.27457957,
0.0344463
],
[
0.43824067,
0.02481836000000004,
0.03434230000000005
],
[
0.60484999,
0.60791291,
0.36777963
],
[
0.77157401,
0.69148503,
0.70100897
]
] |
[
[
2.3824050037975617,
0,
-0.7177299957367965
],
[
0.43295723761129423,
3.181139627263652,
1.4357625062498567
],
[
0,
0,
4.30467
]
] |
[
true,
true,
true
] |
C-170882-2973-49
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37527000
_cell_length_b 3.79057000
_cell_length_c 4.07857000
_cell_angle_alpha 108.53435000
_cell_angle_beta 100.25445000
_cell_angle_gamma 107.04491000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.13583749
_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 0.84628359 0.44956622 0.13309769 1
C C1 1 0.21328321 0.74432667 0.45161498 1
C C2 1 0.47608340 0.26030576 0.26407227 1
C C3 1 1.01834593 0.11330151 0.97640627 1
C C4 1 0.04186732 0.08107104 0.60938509 1
C C5 1 0.36136191 0.47706569 0.61170454 1
C C6 1 0.69856102 0.71776088 -0.02583620 1
C C7 1 0.58415151 0.93447573 0.32198976 1
| -154.224499 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37527000
_cell_length_b 3.79057000
_cell_length_c 4.07857000
_cell_angle_alpha 108.53435000
_cell_angle_beta 100.25445000
_cell_angle_gamma 107.04491000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.13583749
_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 0.81650019 0.35261977 0.84074136 1.0
C C1 1 0.18349981 0.64738023 0.15925864 1.0
C C2 1 0.44630000 0.16335932 0.97171593 1.0
C C3 1 0.98856253 0.01635506 0.68404993 1.0
C C4 1 0.01143747 0.98364494 0.31595007 1.0
C C5 1 0.33157851 0.38011924 0.31934820 1.0
C C6 1 0.66842149 0.61988076 0.68065180 1.0
C C7 1 0.55370000 0.83664068 0.02828407 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.84628359,
0.44956622,
0.13309769
],
[
0.21328321,
0.74432667,
0.45161498
],
[
0.4760834,
0.26030576,
0.26407227
],
[
0.018345929999999955,
0.11330151,
0.97640627
],
[
0.04186732,
0.08107104,
0.60938509
],
[
0.36136191,
0.47706569,
0.61170454
],
[
0.69856102,
0.71776088,
0.9741638
],
[
0.58415151,
0.93447573,
0.32198976
]
] |
[
[
3.3213563880523256,
0,
-0.6008654728339876
],
[
-1.3471139128952754,
3.331947163206946,
-1.2049203841670055
],
[
0,
0,
4.07857
]
] |
[
true,
true,
true
] |
C-57169-8585-42
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76134000
_cell_length_b 4.30369000
_cell_length_c 4.39793000
_cell_angle_alpha 76.65120000
_cell_angle_beta 64.12492000
_cell_angle_gamma 64.43180000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.70279528
_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 0.79192017 0.02307487 0.83084404 1
C C1 1 0.25677604 -0.12858726 0.68088035 1
C C2 1 0.71743466 0.41022920 0.22102671 1
C C3 1 0.99119004 0.64238632 0.45073347 1
C C4 1 0.55434837 0.26141058 0.06933667 1
C C5 1 0.35477993 0.64071683 0.45065818 1
C C6 1 0.08904490 0.41167230 0.22083105 1
C C7 1 0.62859559 -0.12713115 0.68064772 1
| -154.079539 | 71 | 71 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76134000
_cell_length_b 5.39663866
_cell_length_c 5.68683122
_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 115.43467165
_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 0.50000000 0.38083214 1.0
C C1 1 0.81404296 0.00000000 0.73001923 1.0
C C2 1 0.81404296 0.00000000 0.26998077 1.0
C C3 1 0.31887031 0.00000000 0.50000000 1.0
C C4 1 0.50000000 0.00000000 0.11916786 1.0
C C5 1 0.68112969 0.00000000 0.50000000 1.0
C C6 1 0.18595704 0.00000000 0.26998077 1.0
C C7 1 0.18595704 0.00000000 0.73001923 1.0
C C8 1 0.50000000 0.00000000 0.88083214 1.0
C C9 1 0.31404296 0.50000000 0.23001923 1.0
C C10 1 0.31404296 0.50000000 0.76998077 1.0
C C11 1 0.81887031 0.50000000 0.00000000 1.0
C C12 1 0.00000000 0.50000000 0.61916786 1.0
C C13 1 0.18112969 0.50000000 0.00000000 1.0
C C14 1 0.68595704 0.50000000 0.76998077 1.0
C C15 1 0.68595704 0.50000000 0.23001923 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.79192017,
0.02307487,
0.83084404
],
[
0.25677604,
0.87141274,
0.68088035
],
[
0.71743466,
0.4102292,
0.22102671
],
[
0.99119004,
0.64238632,
0.45073347
],
[
0.55434837,
0.26141058,
0.06933667
],
[
0.35477993,
0.64071683,
0.45065818
],
[
0.0890449,
0.4116723,
0.22083105
],
[
0.62859559,
0.87286885,
0.68064772
]
] |
[
[
3.384256918790302,
0,
1.6414882586299455
],
[
1.5824195446057205,
3.8769054896726214,
0.9936296216881381
],
[
0,
0,
4.39793
]
] |
[
true,
true,
true
] |
C-145325-7931-19
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43203000
_cell_length_b 3.24694000
_cell_length_c 8.70142000
_cell_angle_alpha 68.52573000
_cell_angle_beta 89.34670000
_cell_angle_gamma 67.08914000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.20486222
_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 0.71692961 0.11251181 0.25389909 1
C C1 1 0.80102160 0.94408509 0.83676556 1
C C2 1 0.30100204 0.94438873 0.33716514 1
C C3 1 0.46701982 0.61231848 0.50366717 1
C C4 1 0.55106797 0.44416659 0.08692451 1
C C5 1 0.05093139 0.44427842 0.58699748 1
C C6 1 0.96688324 0.61243031 0.00374014 1
C C7 1 0.21694917 0.11220817 0.75349951 1
| -154.467775 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20161026
_cell_length_b 2.43203000
_cell_length_c 3.08618441
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.63649965
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.10662841
_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 0.66633056 0.00000000 0.49919295 1.0
C C1 1 0.33366944 0.00000000 0.50080705 1.0
C C2 1 0.16633056 0.50000000 0.49919295 1.0
C C3 1 0.83366944 0.50000000 0.50080705 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.71692961,
0.11251181,
0.25389909
],
[
0.8010216,
0.94408509,
0.83676556
],
[
0.30100204,
0.94438873,
0.33716514
],
[
0.46701982,
0.61231848,
0.50366717
],
[
0.55106797,
0.44416659,
0.08692451
],
[
0.05093139,
0.44427842,
0.58699748
],
[
0.96688324,
0.61243031,
0.00374014
],
[
0.21694917,
0.11220817,
0.75349951
]
] |
[
[
2.4318719064038485,
0,
0.027729979150952915
],
[
1.2505573346248189,
2.750606330593919,
1.188650718467257
],
[
0,
0,
8.70142
]
] |
[
true,
true,
true
] |
C-90863-258-34
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43238000
_cell_length_b 3.24654000
_cell_length_c 13.18455000
_cell_angle_alpha 121.33545000
_cell_angle_beta 97.56533000
_cell_angle_gamma 93.05463000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.23904219
_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 -0.00085124 0.35612257 0.89161226 1
C C1 1 0.44342685 0.13482858 0.83565268 1
C C2 1 0.33192905 0.69065447 0.72475557 1
C C3 1 0.44261607 0.13672644 0.33524355 1
C C4 1 0.66454971 0.02442440 0.55788337 1
C C5 1 0.66588620 1.02368138 0.05807640 1
C C6 1 0.33212790 0.69182460 0.22453458 1
C C7 1 0.77651249 0.46946260 0.16857767 1
C C8 1 0.77607116 0.46888798 0.66868268 1
C C9 1 1.10891706 0.80211939 0.50207946 1
C C10 1 0.99810151 0.35790004 0.39116728 1
C C11 1 0.11029743 0.80077434 0.00241530 1
| -154.453936 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20823322
_cell_length_b 2.42562222
_cell_length_c 3.08320513
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.46835202
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.08305442
_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 0.66627847 0.50000000 0.49919130 1.0
C C1 1 0.83372153 0.00000000 0.50080870 1.0
C C2 1 0.16627847 0.00000000 0.49919130 1.0
C C3 1 0.33372153 0.50000000 0.50080870 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.99914876,
0.35612257,
0.89161226
],
[
0.44342685,
0.13482858,
0.83565268
],
[
0.33192905,
0.69065447,
0.72475557
],
[
0.44261607,
0.13672644,
0.33524355
],
[
0.66454971,
0.0244244,
0.55788337
],
[
0.6658862,
0.023681379999999974,
0.0580764
],
[
0.3321279,
0.6918246,
0.22453458
],
[
0.77651249,
0.4694626,
0.16857767
],
[
0.77607116,
0.46888798,
0.66868268
],
[
0.10891706000000001,
0.80211939,
0.50207946
],
[
0.99810151,
0.35790004,
0.39116728
],
[
0.11029743,
0.80077434,
0.0024153
]
] |
[
[
2.411207075541587,
0,
-0.32023882222208655
],
[
-0.3987560795696729,
2.744170351465513,
-1.6883556031665448
],
[
0,
0,
13.18455
]
] |
[
true,
true,
true
] |
C-157683-5975-3
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43057000
_cell_length_b 3.14333000
_cell_length_c 6.69127000
_cell_angle_alpha 91.94257000
_cell_angle_beta 112.80622000
_cell_angle_gamma 109.85935000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.50687917
_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 0.27089220 -0.03870901 0.29900024 1
C C1 1 0.27191660 0.62949860 0.96554002 1
C C2 1 0.27030657 0.29071014 0.63333133 1
C C3 1 0.60311092 0.17734393 0.52201555 1
C C4 1 0.60472849 0.84887546 0.18804624 1
C C5 1 0.60506132 0.51458388 0.85531862 1
| -154.465308 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20463158
_cell_length_b 2.43191018
_cell_length_c 3.25535443
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.37390645
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.00747294
_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 0.33375441 0.50000000 0.50136755 1.0
C C1 1 0.66624559 0.50000000 0.49863245 1.0
C C2 1 0.83375441 0.00000000 0.50136755 1.0
C C3 1 0.16624559 0.00000000 0.49863245 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.2708922,
0.96129099,
0.29900024
],
[
0.2719166,
0.6294986,
0.96554002
],
[
0.27030657,
0.29071014,
0.63333133
],
[
0.60311092,
0.17734393,
0.52201555
],
[
0.60472849,
0.84887546,
0.18804624
],
[
0.60506132,
0.51458388,
0.85531862
]
] |
[
[
2.2405506567428373,
0,
-0.942126997527
],
[
-1.203193552861499,
2.9019813017752725,
-0.10655180617530018
],
[
0,
0,
6.69127
]
] |
[
true,
true,
true
] |
C-157711-6174-17
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43198000
_cell_length_b 4.45682000
_cell_length_c 5.84612000
_cell_angle_alpha 125.53454000
_cell_angle_beta 81.10804000
_cell_angle_gamma 120.78411000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.36416230
_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 0.89815969 0.20572312 0.33772541 1
C C1 1 0.89801807 0.53898490 0.00450483 1
C C2 1 0.56498837 0.42838512 0.44842798 1
C C3 1 0.56492369 0.09493760 0.78176183 1
C C4 1 0.56479641 0.76157251 0.11530496 1
C C5 1 0.89818217 0.87243644 0.67091720 1
| -154.448881 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21203946
_cell_length_b 2.42454352
_cell_length_c 3.06098178
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.24487616
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.93306722
_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 0.66668302 0.00000000 0.99949065 1.0
C C1 1 0.83331698 0.50000000 0.00050935 1.0
C C2 1 0.16668302 0.50000000 0.99949065 1.0
C C3 1 0.33331698 0.00000000 0.00050935 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.89815969,
0.20572312,
0.33772541
],
[
0.89801807,
0.5389849,
0.00450483
],
[
0.56498837,
0.42838512,
0.44842798
],
[
0.56492369,
0.0949376,
0.78176183
],
[
0.56479641,
0.76157251,
0.11530496
],
[
0.89818217,
0.87243644,
0.6709172
]
] |
[
[
2.4027514081404555,
0,
0.375915404152395
],
[
-1.903514969717728,
3.0871262819816545,
-2.5902753891350314
],
[
0,
0,
5.84612
]
] |
[
true,
true,
true
] |
C-145309-7611-37
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41554000
_cell_length_b 4.89562000
_cell_length_c 3.41982000
_cell_angle_alpha 101.53619000
_cell_angle_beta 105.00704000
_cell_angle_gamma 108.38521000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.87796099
_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 0.12131975 0.55069524 1.02590666 1
C C1 1 0.32835424 0.63572788 0.48839251 1
C C2 1 0.28575277 0.38578564 0.69606410 1
C C3 1 0.82835424 0.13572788 0.48839251 1
C C4 1 0.16388248 0.80068079 0.81816093 1
C C5 1 0.78575277 0.88578564 0.69606410 1
C C6 1 0.62131975 0.05069524 0.02590666 1
C C7 1 0.66388248 0.30068079 0.81816093 1
| -154.108843 | 74 | 74 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50425377
_cell_length_b 4.16077174
_cell_length_c 4.78713996
_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 49.88021914
_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 0.14632962 0.91467131 1.0
C C1 1 0.00000000 0.85367039 0.08532869 1.0
C C2 1 0.50000000 0.64632961 0.08532869 1.0
C C3 1 0.00000000 0.85367039 0.41467131 1.0
C C4 1 0.50000000 0.64632961 0.41467131 1.0
C C5 1 0.50000000 0.35367039 0.58532869 1.0
C C6 1 0.00000000 0.14632961 0.58532869 1.0
C C7 1 0.50000000 0.35367039 0.91467131 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.12131975,
0.55069524,
0.02590665999999997
],
[
0.32835424,
0.63572788,
0.48839251
],
[
0.28575277,
0.38578564,
0.6960641
],
[
0.82835424,
0.13572788,
0.48839251
],
[
0.16388248,
0.80068079,
0.81816093
],
[
0.78575277,
0.88578564,
0.6960641
],
[
0.62131975,
0.05069524,
0.02590666
],
[
0.66388248,
0.30068079,
0.81816093
]
] |
[
[
3.2990496528611803,
0,
-0.8844121661061234
],
[
-1.8610882834612172,
4.420960059812232,
-0.9790596177498129
],
[
0,
0,
3.41982
]
] |
[
true,
true,
true
] |
C-141033-8048-6
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47736000
_cell_length_b 2.47766000
_cell_length_c 6.77928000
_cell_angle_alpha 89.99263000
_cell_angle_beta 111.44615000
_cell_angle_gamma 120.02569000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.65850041
_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 0.20376158 0.75447726 0.30888308 1
C C1 1 0.31102444 0.30834198 0.63947968 1
C C2 1 0.42525586 0.86569901 0.97391009 1
C C3 1 0.98137057 0.14316717 0.39225237 1
C C4 1 0.87072780 0.58811963 0.05799873 1
C C5 1 0.08974545 0.69827824 0.72295844 1
| -154.532826 | 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47751000
_cell_length_b 2.47751000
_cell_length_c 18.43607863
_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 98.00088908
_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 0.66666667 0.33333333 0.59738710 1.0
C C1 1 0.33333333 0.66666667 0.70758597 1.0
C C2 1 0.00000000 0.00000000 0.81906277 1.0
C C3 1 0.33333333 0.66666667 0.62574737 1.0
C C4 1 0.66666667 0.33333333 0.51427056 1.0
C C5 1 0.00000000 0.00000000 0.73594623 1.0
C C6 1 0.33333333 0.66666667 0.93072043 1.0
C C7 1 0.00000000 0.00000000 0.04091930 1.0
C C8 1 0.66666667 0.33333333 0.15239610 1.0
C C9 1 0.00000000 0.00000000 0.95908070 1.0
C C10 1 0.33333333 0.66666667 0.84760390 1.0
C C11 1 0.66666667 0.33333333 0.06927957 1.0
C C12 1 0.00000000 0.00000000 0.26405376 1.0
C C13 1 0.66666667 0.33333333 0.37425263 1.0
C C14 1 0.33333333 0.66666667 0.48572944 1.0
C C15 1 0.66666667 0.33333333 0.29241403 1.0
C C16 1 0.00000000 0.00000000 0.18093723 1.0
C C17 1 0.33333333 0.66666667 0.40261290 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.20376158,
0.75447726,
0.30888308
],
[
0.31102444,
0.30834198,
0.63947968
],
[
0.42525586,
0.86569901,
0.97391009
],
[
0.98137057,
0.14316717,
0.39225237
],
[
0.8707278,
0.58811963,
0.05799873
],
[
0.08974545,
0.69827824,
0.72295844
]
] |
[
[
2.305831598911226,
0,
-0.9057887209843696
],
[
-1.3318935939372483,
2.0892243604881515,
0.000318703302491414
],
[
0,
0,
6.77928
]
] |
[
true,
true,
true
] |
C-172917-5417-34
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51729000
_cell_length_b 3.31903000
_cell_length_c 4.83663000
_cell_angle_alpha 133.35728000
_cell_angle_beta 111.34453000
_cell_angle_gamma 89.98654000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.54440675
_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 0.46790346 0.04262542 0.71026510 1
C C1 1 0.16325354 0.40490219 0.40572127 1
C C2 1 0.69939335 0.34013016 0.17369169 1
C C3 1 0.16316515 0.37615168 0.71033998 1
C C4 1 0.39567877 0.00690036 0.17424143 1
C C5 1 0.69960453 -0.02187161 0.47830552 1
| -154.409347 | 179 | 179 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51697000
_cell_length_b 3.51697000
_cell_length_c 3.31903000
_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 35.55323606
_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 0.53622820 0.76811410 0.41666667 1.0
C C1 1 0.23188590 0.46377180 0.75000000 1.0
C C2 1 0.76811410 0.23188590 0.58333333 1.0
C C3 1 0.23188590 0.76811410 0.08333333 1.0
C C4 1 0.46377180 0.23188590 0.91666667 1.0
C C5 1 0.76811410 0.53622820 0.25000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.46790346,
0.04262542,
0.7102651
],
[
0.16325354,
0.40490219,
0.40572127
],
[
0.69939335,
0.34013016,
0.17369169
],
[
0.16316515,
0.37615168,
0.71033998
],
[
0.39567877,
0.00690036,
0.17424143
],
[
0.69960453,
0.97812839,
0.47830552
]
] |
[
[
3.2760342572090684,
0,
-1.2802064246412093
],
[
-0.889618168359212,
2.243261848603412,
-2.2786653843918385
],
[
0,
0,
4.83663
]
] |
[
true,
true,
true
] |
C-73626-2668-29
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48789000
_cell_length_b 4.30502000
_cell_length_c 6.57966000
_cell_angle_alpha 109.09618000
_cell_angle_beta 79.09234000
_cell_angle_gamma 89.98587000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.24297220
_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 0.14942585 -0.05522554 0.90679756 1
C C1 1 0.98323764 0.77822449 0.23986367 1
C C2 1 0.64946108 0.44480807 0.90682456 1
C C3 1 0.52587253 0.56993247 0.15670111 1
C C4 1 0.85904022 -0.09677749 0.48985638 1
C C5 1 0.81617227 0.61175976 0.57359321 1
C C6 1 0.48336674 0.27820699 0.23982801 1
C C7 1 0.69209028 0.73646840 0.82355209 1
C C8 1 0.19213064 0.23650590 0.82358534 1
C C9 1 0.31610823 0.11179410 0.57362331 1
C C10 1 0.02597025 1.06990904 1.15668703 1
C C11 1 0.35913248 0.40320411 0.48981303 1
| -154.548698 | 227 | 227 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51679907
_cell_length_b 3.51679907
_cell_length_c 3.51679907
_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 43.49533389
_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 0.50000000 0.50000000 0.50000000 1.0
C C2 1 0.25000000 0.25000000 0.75000000 1.0
C C3 1 0.50000000 0.00000000 0.00000000 1.0
C C4 1 0.75000000 0.75000000 0.75000000 1.0
C C5 1 0.00000000 0.50000000 0.00000000 1.0
C C6 1 0.75000000 0.25000000 0.25000000 1.0
C C7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.14942585,
0.94477446,
0.90679756
],
[
0.98323764,
0.77822449,
0.23986367
],
[
0.64946108,
0.44480807,
0.90682456
],
[
0.52587253,
0.56993247,
0.15670111
],
[
0.85904022,
0.90322251,
0.48985638
],
[
0.81617227,
0.61175976,
0.57359321
],
[
0.48336674,
0.27820699,
0.23982801
],
[
0.69209028,
0.7364684,
0.82355209
],
[
0.19213064,
0.2365059,
0.82358534
],
[
0.31610823,
0.1117941,
0.57362331
],
[
0.02597025,
0.06990903999999998,
0.15668703000000006
],
[
0.35913248,
0.40320411,
0.48981303
]
] |
[
[
2.442942344571577,
0,
0.47077526825346944
],
[
0.27249320125465354,
4.058981461596342,
-1.4084083747575542
],
[
0,
0,
6.57966
]
] |
[
true,
true,
true
] |
C-73653-6772-6
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48284000
_cell_length_b 3.54221000
_cell_length_c 7.04106000
_cell_angle_alpha 63.10405000
_cell_angle_beta 80.05043000
_cell_angle_gamma 69.75318000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.80378608
_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 0.55136109 0.77538154 0.51854970 1
C C1 1 -0.12818764 0.40343647 0.24828383 1
C C2 1 0.16450058 0.29277007 0.77102281 1
C C3 1 0.37390313 0.27045828 0.37707279 1
C C4 1 0.84604376 0.66431023 0.04182700 1
C C5 1 0.17996850 0.51495348 0.52051148 1
C C6 1 0.53693760 0.55308980 0.76903828 1
C C7 1 0.34359958 0.79725844 0.91289621 1
| -154.13113 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64675063
_cell_length_b 2.48284000
_cell_length_c 6.28956696
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.43713295
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 103.60887162
_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 0.19150056 0.00000000 0.62623655 1.0
C C1 1 0.01260603 0.50000000 0.89650242 1.0
C C2 1 0.30849944 0.50000000 0.37376345 1.0
C C3 1 0.01470065 0.00000000 0.76771346 1.0
C C4 1 0.98739397 0.50000000 0.10349758 1.0
C C5 1 0.32073370 0.50000000 0.62427477 1.0
C C6 1 0.17926630 0.00000000 0.37572523 1.0
C C7 1 0.98529935 0.00000000 0.23228654 1.0
C C8 1 0.69150056 0.50000000 0.62623655 1.0
C C9 1 0.51260603 0.00000000 0.89650242 1.0
C C10 1 0.80849944 0.00000000 0.37376345 1.0
C C11 1 0.51470065 0.50000000 0.76771346 1.0
C C12 1 0.48739397 0.00000000 0.10349758 1.0
C C13 1 0.82073370 0.00000000 0.62427477 1.0
C C14 1 0.67926630 0.50000000 0.37572523 1.0
C C15 1 0.48529935 0.50000000 0.23228654 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.55136109,
0.77538154,
0.5185497
],
[
0.8718123600000001,
0.40343647,
0.24828383
],
[
0.16450058,
0.29277007,
0.77102281
],
[
0.37390313,
0.27045828,
0.37707279
],
[
0.84604376,
0.66431023,
0.041827
],
[
0.1799685,
0.51495348,
0.52051148
],
[
0.5369376,
0.5530898,
0.76903828
],
[
0.34359958,
0.79725844,
0.91289621
]
] |
[
[
2.4454986111853785,
0,
0.42898835449273587
],
[
0.9634611136001718,
3.0085417015559233,
1.6023954557721718
],
[
0,
0,
7.04106
]
] |
[
true,
true,
true
] |
C-193911-8410-33
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40168000
_cell_length_b 3.45238000
_cell_length_c 5.34286000
_cell_angle_alpha 97.42184000
_cell_angle_beta 98.01805000
_cell_angle_gamma 92.16724000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.51234545
_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 0.33148330 0.67652254 0.86291230 1
C C1 1 -0.14576465 0.64368190 0.17893774 1
C C2 1 0.49587944 0.31734112 0.18942806 1
C C3 1 0.14106531 0.42702858 1.01710814 1
C C4 1 0.38250783 0.42233239 0.44437073 1
C C5 1 0.97590392 0.78608092 0.69011612 1
C C6 1 0.61870312 0.46020348 0.69993518 1
C C7 1 0.62833480 -0.04108655 0.03929752 1
C C8 1 0.08821288 0.68179524 0.43472200 1
C C9 1 0.84546545 0.14500828 0.84002000 1
| -154.113471 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40168000
_cell_length_b 3.45238000
_cell_length_c 5.34286000
_cell_angle_alpha 97.42184000
_cell_angle_beta 98.01805000
_cell_angle_gamma 92.16724000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.51234545
_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 0.09520899 0.62474698 0.42290208 1.0
C C1 1 0.61796104 0.59190634 0.73892752 1.0
C C2 1 0.25960513 0.26556556 0.74941784 1.0
C C3 1 0.90479101 0.37525302 0.57709792 1.0
C C4 1 0.14623352 0.37055683 0.00436051 1.0
C C5 1 0.74039487 0.73443444 0.25058216 1.0
C C6 1 0.38203896 0.40809366 0.26107248 1.0
C C7 1 0.39206049 0.90713789 0.59928730 1.0
C C8 1 0.85376648 0.62944317 0.99563949 1.0
C C9 1 0.60793951 0.09286211 0.40071270 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.3314833,
0.67652254,
0.8629123
],
[
0.85423535,
0.6436819,
0.17893774
],
[
0.49587944,
0.31734112,
0.18942806
],
[
0.14106531,
0.42702858,
0.01710813999999994
],
[
0.38250783,
0.42233239,
0.44437073
],
[
0.97590392,
0.78608092,
0.69011612
],
[
0.61870312,
0.46020348,
0.69993518
],
[
0.6283348,
0.9589134500000001,
0.03929752
],
[
0.08821288,
0.68179524,
0.434722
],
[
0.84546545,
0.14500828,
0.84002
]
] |
[
[
3.368425773764077,
0,
-0.4744835392738902
],
[
-0.1946640172003836,
3.417916988383416,
-0.44595632670413865
],
[
0,
0,
5.34286
]
] |
[
true,
true,
true
] |
C-96694-8817-9
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43095000
_cell_length_b 3.26245000
_cell_length_c 6.56718000
_cell_angle_alpha 90.87634000
_cell_angle_beta 110.82083000
_cell_angle_gamma 113.83758000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.75298183
_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 1.20944187 0.88501624 0.65042616 1
C C1 1 0.20820214 0.54866244 0.31784497 1
C C2 1 0.87659905 0.33022885 0.09525665 1
C C3 1 0.21008161 0.21790641 0.98418713 1
C C4 1 0.87467518 0.66220812 0.42829123 1
C C5 1 -0.12341945 0.99795473 0.76166737 1
| -154.46799 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20440255
_cell_length_b 2.43095000
_cell_length_c 3.10935704
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.30308829
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.18734800
_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 0.83403191 0.50000000 0.00100827 1.0
C C1 1 0.66596809 0.00000000 0.99899173 1.0
C C2 1 0.33403191 0.00000000 0.00100827 1.0
C C3 1 0.16596809 0.50000000 0.99899173 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.20944187000000003,
0.88501624,
0.65042616
],
[
0.20820214,
0.54866244,
0.31784497
],
[
0.87659905,
0.33022885,
0.09525665
],
[
0.21008161,
0.21790641,
0.98418713
],
[
0.87467518,
0.66220812,
0.42829123
],
[
0.87658055,
0.99795473,
0.76166737
]
] |
[
[
2.2722004925191404,
0,
-0.8640733905726856
],
[
-1.4295974479483902,
2.932122337157034,
-0.049897287142925274
],
[
0,
0,
6.56718
]
] |
[
true,
true,
true
] |
C-57126-7464-52
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42510000
_cell_length_b 4.15220000
_cell_length_c 6.19035000
_cell_angle_alpha 70.43737000
_cell_angle_beta 78.41162000
_cell_angle_gamma 89.83754000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.39799672
_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 0.64016707 0.02608681 -0.05621747 1
C C1 1 0.87567932 0.32539313 0.47810655 1
C C2 1 0.18980517 0.17204073 0.84562308 1
C C3 1 -0.00309233 0.56534530 0.23050157 1
C C4 1 0.54493582 0.71168954 0.13316053 1
C C5 1 0.34299138 0.78240595 0.55317527 1
C C6 1 0.31443888 0.41001722 0.59755053 1
C C7 1 0.85874319 0.95340971 0.52032866 1
| -154.221988 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.12849002
_cell_length_b 2.42510000
_cell_length_c 4.15220000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.95201236
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 114.79756743
_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 0.04707338 0.50000000 0.15719864 1.0
C C1 1 0.27991137 0.50000000 0.45650495 1.0
C C2 1 0.09615310 0.00000000 0.30315256 1.0
C C3 1 0.40384690 0.50000000 0.69684744 1.0
C C4 1 0.45292662 0.00000000 0.84280136 1.0
C C5 1 0.24237701 0.00000000 0.91351778 1.0
C C6 1 0.22008863 0.00000000 0.54349505 1.0
C C7 1 0.25762299 0.50000000 0.08648222 1.0
C C8 1 0.54707338 0.00000000 0.15719864 1.0
C C9 1 0.77991137 0.00000000 0.45650495 1.0
C C10 1 0.59615310 0.50000000 0.30315256 1.0
C C11 1 0.90384690 0.00000000 0.69684744 1.0
C C12 1 0.95292662 0.50000000 0.84280136 1.0
C C13 1 0.74237701 0.50000000 0.91351778 1.0
C C14 1 0.72008863 0.50000000 0.54349505 1.0
C C15 1 0.75762299 0.00000000 0.08648222 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.64016707,
0.02608681,
0.94378253
],
[
0.87567932,
0.32539313,
0.47810655
],
[
0.18980517,
0.17204073,
0.84562308
],
[
0.99690767,
0.5653453,
0.23050157
],
[
0.54493582,
0.71168954,
0.13316053
],
[
0.34299138,
0.78240595,
0.55317527
],
[
0.31443888,
0.41001722,
0.59755053
],
[
0.85874319,
0.95340971,
0.52032866
]
] |
[
[
2.3756667846766812,
0,
0.4871522741237675
],
[
-0.27307754291702446,
3.902977115732615,
1.3903104436139142
],
[
0,
0,
6.19035
]
] |
[
true,
true,
true
] |
C-136212-1087-54
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51360000
_cell_length_b 4.62662000
_cell_length_c 5.47749000
_cell_angle_alpha 111.72446000
_cell_angle_beta 92.83630000
_cell_angle_gamma 81.47792000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.52160724
_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 0.14927865 0.25848767 0.07272879 1
C C1 1 0.62203786 0.48711712 0.77031806 1
C C2 1 0.68354135 0.04415363 -0.01150759 1
C C3 1 -0.11287235 -0.05937316 0.38401184 1
C C4 1 0.68555505 0.27848776 0.48410855 1
C C5 1 0.14337933 0.39528563 0.37832178 1
C C6 1 0.06870128 0.75443847 0.54375397 1
C C7 1 0.59359837 0.79650823 0.71653547 1
C C8 1 0.90507356 0.82621431 0.12654019 1
C C9 1 1.10853969 0.50180474 0.93902484 1
| -154.129085 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51360000
_cell_length_b 4.62662000
_cell_length_c 5.47749000
_cell_angle_alpha 111.72446000
_cell_angle_beta 87.16370000
_cell_angle_gamma 98.52208000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.52160724
_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 0.14927865 0.74151233 0.92727121 1.0
C C1 1 0.62203786 0.51288288 0.22968194 1.0
C C2 1 0.68354135 0.95584637 0.01150759 1.0
C C3 1 0.88712765 0.05937316 0.61598816 1.0
C C4 1 0.68555505 0.72151224 0.51589145 1.0
C C5 1 0.14337933 0.60471437 0.62167822 1.0
C C6 1 0.06870128 0.24556153 0.45624603 1.0
C C7 1 0.59359837 0.20349177 0.28346453 1.0
C C8 1 0.90507356 0.17378569 0.87345981 1.0
C C9 1 0.10853969 0.49819526 0.06097516 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.14927865,
0.25848767,
0.07272879
],
[
0.62203786,
0.48711712,
0.77031806
],
[
0.68354135,
0.04415363,
0.98849241
],
[
0.88712765,
0.94062684,
0.38401184
],
[
0.68555505,
0.27848776,
0.48410855
],
[
0.14337933,
0.39528563,
0.37832178
],
[
0.06870128,
0.75443847,
0.54375397
],
[
0.59359837,
0.79650823,
0.71653547
],
[
0.90507356,
0.82621431,
0.12654019
],
[
0.10853968999999997,
0.50180474,
0.93902484
]
] |
[
[
2.5105208095730474,
0,
-0.12437935801687267
],
[
0.6016187757555383,
4.255698244341058,
-1.7125127521191896
],
[
0,
0,
5.47749
]
] |
[
true,
true,
true
] |
C-170877-2118-28
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52290000
_cell_length_b 3.99023000
_cell_length_c 4.94874000
_cell_angle_alpha 92.48800000
_cell_angle_beta 75.27164000
_cell_angle_gamma 99.75844000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.48464235
_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 0.65645299 0.89898500 0.65260431 1
C C1 1 0.63108624 0.75215726 0.90387947 1
C C2 1 0.23066384 0.19639071 0.15835943 1
C C3 1 0.67727632 0.95457796 0.15843382 1
C C4 1 0.05776874 0.45469478 0.39826167 1
C C5 1 0.61108059 0.69647380 0.39824280 1
C C6 1 0.53046528 0.39883221 0.90386043 1
C C7 1 0.75843861 0.25226147 0.65250477 1
| -154.076289 | 15 | 15 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52290000
_cell_length_b 9.57227118
_cell_length_c 3.99023000
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.75844000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 94.96931255
_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 0.94900719 0.93632382 0.07336177 1.0
C C1 1 0.05099281 0.06367618 0.92663823 1.0
C C2 1 0.27609560 0.68920138 0.37076748 1.0
C C3 1 0.72390440 0.68920138 0.12923252 1.0
C C4 1 0.22390440 0.81079862 0.62923252 1.0
C C5 1 0.77609560 0.81079862 0.87076748 1.0
C C6 1 0.94900719 0.06367618 0.57336177 1.0
C C7 1 0.05099281 0.93632382 0.42663823 1.0
C C8 1 0.44900719 0.43632382 0.07336177 1.0
C C9 1 0.55099281 0.56367618 0.92663823 1.0
C C10 1 0.77609560 0.18920138 0.37076748 1.0
C C11 1 0.22390440 0.18920138 0.12923252 1.0
C C12 1 0.72390440 0.31079862 0.62923252 1.0
C C13 1 0.27609560 0.31079862 0.87076748 1.0
C C14 1 0.44900719 0.56367618 0.57336177 1.0
C C15 1 0.55099281 0.43632382 0.42663823 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.65645299,
0.898985,
0.65260431
],
[
0.63108624,
0.75215726,
0.90387947
],
[
0.23066384,
0.19639071,
0.15835943
],
[
0.67727632,
0.95457796,
0.15843382
],
[
0.05776874,
0.45469478,
0.39826167
],
[
0.61108059,
0.6964738,
0.3982428
],
[
0.53046528,
0.39883221,
0.90386043
],
[
0.75843861,
0.25226147,
0.65250477
]
] |
[
[
2.44000262838618,
0,
0.6414137381351691
],
[
-0.6537662066946188,
3.93249555055772,
-0.17321646783104336
],
[
0,
0,
4.94874
]
] |
[
true,
true,
true
] |
C-134164-924-5
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48473000
_cell_length_b 4.08580000
_cell_length_c 4.67960000
_cell_angle_alpha 96.67087000
_cell_angle_beta 74.56221000
_cell_angle_gamma 89.99916000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.45994956
_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 0.04337640 0.91028921 0.77419574 1
C C1 1 -0.01463799 0.26596719 0.89029195 1
C C2 1 1.20212981 0.72905857 0.46001009 1
C C3 1 0.70089076 0.50358378 0.46245439 1
C C4 1 0.31283787 0.97145462 0.23264585 1
C C5 1 -0.18616166 0.19699424 0.23078175 1
C C6 1 0.52944464 0.43499761 0.80373429 1
C C7 1 0.47040316 0.79066848 0.91843674 1
| -154.368843 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02152290
_cell_length_b 2.48473000
_cell_length_c 4.08580000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.92199426
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.91992404
_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 0.78648662 0.50000000 0.44018964 1.0
C C1 1 0.72843851 0.50000000 0.08451166 1.0
C C2 1 0.94357944 0.50000000 0.62142028 1.0
C C3 1 0.94235729 0.00000000 0.84689507 1.0
C C4 1 0.05642056 0.50000000 0.37857972 1.0
C C5 1 0.05764271 0.00000000 0.15310493 1.0
C C6 1 0.77156149 0.00000000 0.91548834 1.0
C C7 1 0.71351338 0.00000000 0.55981036 1.0
C C8 1 0.28648662 0.00000000 0.44018964 1.0
C C9 1 0.22843851 0.00000000 0.08451166 1.0
C C10 1 0.44357944 0.00000000 0.62142028 1.0
C C11 1 0.44235729 0.50000000 0.84689507 1.0
C C12 1 0.55642056 0.00000000 0.37857972 1.0
C C13 1 0.55764271 0.50000000 0.15310493 1.0
C C14 1 0.27156149 0.50000000 0.91548834 1.0
C C15 1 0.21351338 0.50000000 0.55981036 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.0433764,
0.91028921,
0.77419574
],
[
0.98536201,
0.26596719,
0.89029195
],
[
0.20212980999999997,
0.72905857,
0.46001009
],
[
0.70089076,
0.50358378,
0.46245439
],
[
0.31283787,
0.97145462,
0.23264585
],
[
0.81383834,
0.19699424,
0.23078175
],
[
0.52944464,
0.43499761,
0.80373429
],
[
0.47040316,
0.79066848,
0.91843674
]
] |
[
[
2.3950810518574364,
0,
0.6614150950299482
],
[
0.13113392492077736,
4.0560192012736325,
-0.47463014298975614
],
[
0,
0,
4.6796
]
] |
[
true,
true,
true
] |
C-102891-3492-24
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43056000
_cell_length_b 5.28512000
_cell_length_c 7.21733000
_cell_angle_alpha 88.09952000
_cell_angle_beta 71.70750000
_cell_angle_gamma 77.65329000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.93375398
_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 0.03033442 0.27695182 0.35373318 1
C C1 1 0.52924938 -0.05561259 0.52110404 1
C C2 1 0.02891727 0.38874654 0.79922740 1
C C3 1 1.02828480 0.61193435 0.68839403 1
C C4 1 0.02927841 0.94436608 1.02107695 1
C C5 1 0.53026840 0.27699345 0.85381920 1
C C6 1 0.52837279 0.05591150 0.96613540 1
C C7 1 0.52836943 0.61186785 0.18828358 1
C C8 1 0.02698613 0.72363510 0.13369119 1
C C9 1 1.02839940 0.05591039 0.46611425 1
C C10 1 0.52691276 0.72370487 0.63378447 1
C C11 1 0.52900241 0.38869132 0.29911741 1
| -154.435282 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43056000
_cell_length_b 4.19999740
_cell_length_c 3.02861092
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.94408979
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.67713067
_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 0.00000000 0.66739621 0.00000000 1.0
C C1 1 0.00000000 0.33260379 0.00000000 1.0
C C2 1 0.50000000 0.16739621 0.00000000 1.0
C C3 1 0.50000000 0.83260379 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.03033442,
0.27695182,
0.35373318
],
[
0.52924938,
0.94438741,
0.52110404
],
[
0.02891727,
0.38874654,
0.7992274
],
[
0.0282848,
0.61193435,
0.68839403
],
[
0.02927841,
0.94436608,
0.021076950000000094
],
[
0.5302684,
0.27699345,
0.8538192
],
[
0.52837279,
0.0559115,
0.9661354
],
[
0.52836943,
0.61186785,
0.18828358
],
[
0.02698613,
0.7236351,
0.13369119
],
[
0.028399400000000075,
0.05591039,
0.46611425
],
[
0.52691276,
0.72370487,
0.63378447
],
[
0.52900241,
0.38869132,
0.29911741
]
] |
[
[
2.3077354688682994,
0,
0.7628754284463549
],
[
1.1323071747137794,
5.159423720704804,
0.1752733485738692
],
[
0,
0,
7.21733
]
] |
[
true,
true,
true
] |
C-80160-4880-28
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49844000
_cell_length_b 4.26138000
_cell_length_c 4.83695000
_cell_angle_alpha 111.32514000
_cell_angle_beta 90.17326000
_cell_angle_gamma 89.97586000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.97183681
_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 0.60542897 -0.10358833 0.37477340 1
C C1 1 0.10447491 0.46254416 0.42958261 1
C C2 1 0.10505335 0.69164518 0.24941342 1
C C3 1 0.60582512 0.32236884 0.79564956 1
C C4 1 1.10645476 0.75647601 0.74076287 1
C C5 1 0.10625986 0.52709842 0.92099764 1
C C6 1 0.60464327 0.27780588 0.45511882 1
C C7 1 0.60636566 -0.05900656 0.71523907 1
| -154.238052 | 10 | 10 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26138000
_cell_length_b 2.49844000
_cell_length_c 4.83695000
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.32514000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.97206887
_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 0.21297859 0.00000000 0.71043808 1.0
C C1 1 0.64684610 0.50000000 0.65562887 1.0
C C2 1 0.41774508 0.50000000 0.83579806 1.0
C C3 1 0.78702141 0.00000000 0.28956192 1.0
C C4 1 0.35315390 0.50000000 0.34437113 1.0
C C5 1 0.58225492 0.50000000 0.16420194 1.0
C C6 1 0.83158438 0.00000000 0.63009266 1.0
C C7 1 0.16841562 0.00000000 0.36990734 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.60542897,
0.89641167,
0.3747734
],
[
0.10447491,
0.46254416,
0.42958261
],
[
0.10505335,
0.69164518,
0.24941342
],
[
0.60582512,
0.32236884,
0.79564956
],
[
0.10645476000000009,
0.75647601,
0.74076287
],
[
0.10625986,
0.52709842,
0.92099764
],
[
0.60464327,
0.27780588,
0.45511882
],
[
0.60636566,
0.94099344,
0.71523907
]
] |
[
[
2.4984285767428585,
0,
-0.007555164766888023
],
[
-0.002890797994243884,
3.969609725025809,
-1.5496934466750114
],
[
0,
0,
4.83695
]
] |
[
true,
true,
true
] |
C-145343-7716-27
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48978000
_cell_length_b 4.94586000
_cell_length_c 6.09453000
_cell_angle_alpha 69.25335000
_cell_angle_beta 78.22567000
_cell_angle_gamma 90.01322000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.48962279
_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 0.83846837 0.85594025 0.87035215 1
C C1 1 0.38412964 0.06324928 0.77774370 1
C C2 1 0.20790184 0.20434683 0.13719807 1
C C3 1 0.54884749 0.89594447 0.45385008 1
C C4 1 0.34014120 0.36501226 0.86855985 1
C C5 1 -0.11578184 0.55468568 0.77874431 1
C C6 1 0.68040351 0.02535079 0.19285263 1
C C7 1 1.09611754 0.30583449 0.36265941 1
C C8 1 1.13283443 0.61534676 0.28466982 1
C C9 1 0.02105844 0.71676863 0.51013216 1
C C10 1 0.70487113 0.75768322 0.14111442 1
C C11 1 0.52364475 0.16319364 0.50666579 1
| -154.215438 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.93258916
_cell_length_b 2.48978000
_cell_length_c 4.94586000
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.21681786
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 136.97925050
_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 0.77283064 0.50000000 0.60365451 1.0
C C1 1 0.72716936 0.00000000 0.39634549 1.0
C C2 1 0.40625360 0.50000000 0.25524793 1.0
C C3 1 0.56457960 0.00000000 0.56365029 1.0
C C4 1 0.77193449 0.00000000 0.09458250 1.0
C C5 1 0.72806551 0.50000000 0.90541750 1.0
C C6 1 0.43542040 0.00000000 0.43634971 1.0
C C7 1 0.51898427 0.50000000 0.15376027 1.0
C C8 1 0.48101573 0.50000000 0.84623973 1.0
C C9 1 0.59374640 0.50000000 0.74475207 1.0
C C10 1 0.40821177 0.00000000 0.70191154 1.0
C C11 1 0.59178823 0.00000000 0.29808846 1.0
C C12 1 0.27283064 0.00000000 0.60365451 1.0
C C13 1 0.22716936 0.50000000 0.39634549 1.0
C C14 1 0.90625359 0.00000000 0.25524793 1.0
C C15 1 0.06457960 0.50000000 0.56365029 1.0
C C16 1 0.27193449 0.50000000 0.09458250 1.0
C C17 1 0.22806551 0.00000000 0.90541750 1.0
C C18 1 0.93542040 0.50000000 0.43634971 1.0
C C19 1 0.01898427 0.00000000 0.15376027 1.0
C C20 1 0.98101573 0.00000000 0.84623973 1.0
C C21 1 0.09374640 0.00000000 0.74475207 1.0
C C22 1 0.90821177 0.50000000 0.70191154 1.0
C C23 1 0.09178823 0.50000000 0.29808846 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.83846837,
0.85594025,
0.87035215
],
[
0.38412964,
0.06324928,
0.7777437
],
[
0.20790184,
0.20434683,
0.13719807
],
[
0.54884749,
0.89594447,
0.45385008
],
[
0.3401412,
0.36501226,
0.86855985
],
[
0.88421816,
0.55468568,
0.77874431
],
[
0.68040351,
0.02535079,
0.19285263
],
[
0.09611754000000006,
0.30583449,
0.36265941
],
[
0.13283442999999995,
0.61534676,
0.28466982
],
[
0.02105844,
0.71676863,
0.51013216
],
[
0.70487113,
0.75768322,
0.14111442
],
[
0.52364475,
0.16319364,
0.50666579
]
] |
[
[
2.437392315108896,
0,
0.5080582158061179
],
[
-0.36635916415130104,
4.610617747336818,
1.7520034504489788
],
[
0,
0,
6.09453
]
] |
[
true,
true,
true
] |
C-126159-6870-50
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47262000
_cell_length_b 3.65430000
_cell_length_c 6.35229000
_cell_angle_alpha 62.58034000
_cell_angle_beta 75.94832000
_cell_angle_gamma 58.21310000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.82229364
_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 1.01081487 0.76308201 0.97634345 1
C C1 1 0.49240393 0.98044900 0.26974483 1
C C2 1 0.72700774 0.29721386 0.87490690 1
C C3 1 0.24489568 0.08020119 0.58103128 1
C C4 1 0.24529878 0.60418719 0.76959781 1
C C5 1 0.01060978 1.15516270 0.37486242 1
C C6 1 0.49222004 0.45667913 0.08114124 1
C C7 1 1.01373163 0.45793950 0.67539553 1
C C8 1 0.72387736 0.60253196 0.17547523 1
C C9 1 0.72689159 0.90504588 0.47628051 1
| -154.085345 | 15 | 15 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65430000
_cell_length_b 5.90354683
_cell_length_c 5.68559232
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.36710967
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 121.64462307
_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 0.39529983 0.82104782 0.44925948 1.0
C C1 1 0.64373693 0.06184235 0.15585810 1.0
C C2 1 0.60470017 0.17895218 0.55074052 1.0
C C3 1 0.35626307 0.93815765 0.84414190 1.0
C C4 1 0.64373693 0.93815765 0.65585811 1.0
C C5 1 0.60470017 0.82104782 0.05074052 1.0
C C6 1 0.85626307 0.56184235 0.34414190 1.0
C C7 1 0.00000000 0.82250620 0.75000000 1.0
C C8 1 0.50000000 0.67749380 0.25000000 1.0
C C9 1 0.89529983 0.67895218 0.94925948 1.0
C C10 1 0.89529983 0.32104782 0.44925948 1.0
C C11 1 0.14373693 0.56184235 0.15585810 1.0
C C12 1 0.10470017 0.67895218 0.55074052 1.0
C C13 1 0.85626307 0.43815765 0.84414190 1.0
C C14 1 0.14373693 0.43815765 0.65585811 1.0
C C15 1 0.10470017 0.32104782 0.05074052 1.0
C C16 1 0.35626307 0.06184235 0.34414190 1.0
C C17 1 0.50000000 0.32250620 0.75000000 1.0
C C18 1 0.00000000 0.17749380 0.25000000 1.0
C C19 1 0.39529983 0.17895218 0.94925948 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.010814869999999921,
0.76308201,
0.97634345
],
[
0.49240393,
0.980449,
0.26974483
],
[
0.72700774,
0.29721386,
0.8749069
],
[
0.24489568,
0.08020119,
0.58103128
],
[
0.24529878,
0.60418719,
0.76959781
],
[
0.01060978,
0.1551627,
0.37486242
],
[
0.49222004,
0.45667913,
0.08114124
],
[
0.013731630000000106,
0.4579395,
0.67539553
],
[
0.72387736,
0.60253196,
0.17547523
],
[
0.72689159,
0.90504588,
0.47628051
]
] |
[
[
3.3687092133107703,
0,
0.8431416847452932
],
[
1.5631339594647555,
2.842293701198755,
1.6828212118029415
],
[
0,
0,
6.35229
]
] |
[
true,
true,
true
] |
C-170366-7168-5
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51660000
_cell_length_b 3.31944000
_cell_length_c 3.51856000
_cell_angle_alpha 89.99618000
_cell_angle_beta 120.00073000
_cell_angle_gamma 90.01373000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.56969815
_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 0.51768258 0.32285699 0.31579876 1
C C1 1 0.21298113 -0.01187308 0.31556561 1
C C2 1 0.21315814 0.65553557 1.01183710 1
C C3 1 0.44507750 0.82285414 0.77975539 1
C C4 1 0.74957506 0.48807240 0.77967621 1
C C5 1 0.74937978 0.15555127 0.08386194 1
| -154.412028 | 178 | 178 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51707080
_cell_length_b 3.51707080
_cell_length_c 3.31944000
_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 35.55966625
_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 0.76806318 0.23193682 0.41666667 1.0
C C1 1 0.76806318 0.53612636 0.75000000 1.0
C C2 1 0.46387364 0.23193682 0.08333333 1.0
C C3 1 0.23193682 0.76806318 0.91666667 1.0
C C4 1 0.23193682 0.46387364 0.25000000 1.0
C C5 1 0.53612636 0.76806318 0.58333333 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.51768258,
0.32285699,
0.31579876
],
[
0.21298113,
0.98812692,
0.31556561
],
[
0.21315814,
0.65553557,
0.011837099999999934
],
[
0.4450775,
0.82285414,
0.77975539
],
[
0.74957506,
0.4880724,
0.77967621
],
[
0.74937978,
0.15555127,
0.08386194
]
] |
[
[
3.045442532370478,
0,
-1.7583388018322552
],
[
-0.0007907344801655734,
3.319439898440677,
0.0002213123008079892
],
[
0,
0,
3.51856
]
] |
[
true,
true,
true
] |
C-13679-1830-42
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45938000
_cell_length_b 5.27360000
_cell_length_c 7.49897000
_cell_angle_alpha 73.25364000
_cell_angle_beta 93.78544000
_cell_angle_gamma 90.02601000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.91446289
_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 -0.00071072 0.32957400 0.64211508 1
C C1 1 0.08958636 0.55247015 0.73147509 1
C C2 1 0.14615538 0.81916725 0.37392266 1
C C3 1 0.55320232 0.14356118 0.70711599 1
C C4 1 0.66889069 0.16728161 0.39412927 1
C C5 1 0.60828767 0.53010004 0.85169618 1
C C6 1 0.21636076 0.58118566 0.32155851 1
C C7 1 0.61966628 0.97090701 0.58438486 1
C C8 1 0.15785719 0.58365058 0.11316700 1
C C9 1 0.11704103 0.80771900 0.57956039 1
C C10 1 0.13854888 0.27968267 0.10532557 1
C C11 1 0.62226602 0.25126360 0.99590829 1
C C12 1 0.62869000 0.70844643 0.99520416 1
C C13 1 0.59915002 0.01781830 0.91009946 1
C C14 1 0.15350940 0.10624885 0.29663306 1
C C15 1 0.76400361 0.42612307 0.42191152 1
| -154.073186 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45938000
_cell_length_b 5.27360000
_cell_length_c 7.49897000
_cell_angle_alpha 106.74636000
_cell_angle_beta 93.78544000
_cell_angle_gamma 89.97399000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.91446289
_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 0.00071072 0.32957400 0.35788492 1.0
C C1 1 0.91041364 0.55247015 0.26852491 1.0
C C2 1 0.85384462 0.81916725 0.62607734 1.0
C C3 1 0.44679768 0.14356118 0.29288401 1.0
C C4 1 0.33110931 0.16728161 0.60587073 1.0
C C5 1 0.39171233 0.53010004 0.14830382 1.0
C C6 1 0.78363924 0.58118566 0.67844149 1.0
C C7 1 0.38033372 0.97090701 0.41561514 1.0
C C8 1 0.84214281 0.58365058 0.88683300 1.0
C C9 1 0.88295897 0.80771900 0.42043961 1.0
C C10 1 0.86145112 0.27968267 0.89467443 1.0
C C11 1 0.37773398 0.25126360 0.00409171 1.0
C C12 1 0.37131000 0.70844643 0.00479584 1.0
C C13 1 0.40084998 0.01781830 0.08990054 1.0
C C14 1 0.84649060 0.10624885 0.70336694 1.0
C C15 1 0.23599639 0.42612307 0.57808848 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 |
[
[
0.99928928,
0.329574,
0.64211508
],
[
0.08958636,
0.55247015,
0.73147509
],
[
0.14615538,
0.81916725,
0.37392266
],
[
0.55320232,
0.14356118,
0.70711599
],
[
0.66889069,
0.16728161,
0.39412927
],
[
0.60828767,
0.53010004,
0.85169618
],
[
0.21636076,
0.58118566,
0.32155851
],
[
0.61966628,
0.97090701,
0.58438486
],
[
0.15785719,
0.58365058,
0.113167
],
[
0.11704103,
0.807719,
0.57956039
],
[
0.13854888,
0.27968267,
0.10532557
],
[
0.62226602,
0.2512636,
0.99590829
],
[
0.62869,
0.70844643,
0.99520416
],
[
0.59915002,
0.0178183,
0.91009946
],
[
0.1535094,
0.10624885,
0.29663306
],
[
0.76400361,
0.42612307,
0.42191152
]
] |
[
[
2.4540143155489282,
0,
-0.16236909644671935
],
[
0.09813873700051597,
5.0489911872644555,
1.5195110197776804
],
[
0,
0,
7.49897
]
] |
[
true,
true,
true
] |
C-136208-4716-30
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48758000
_cell_length_b 4.30389000
_cell_length_c 3.51634000
_cell_angle_alpha 65.89995000
_cell_angle_beta 90.00231000
_cell_angle_gamma 73.21481000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.60011124
_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 -0.14268309 0.04560592 0.41695283 1
C C1 1 1.19065025 0.37893925 0.75028616 1
C C2 1 0.69054617 0.37886218 0.50038575 1
C C3 1 1.02387951 0.71219551 0.83371909 1
C C4 1 0.52398358 0.71227258 0.08361950 1
C C5 1 0.35721284 0.04552885 0.16705242 1
| -154.546343 | 227 | 227 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51603115
_cell_length_b 3.51603115
_cell_length_c 3.51603115
_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 43.46684740
_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 0.75000000 0.25000000 1.0
C C1 1 0.50000000 0.00000000 0.50000000 1.0
C C2 1 0.75000000 0.25000000 0.75000000 1.0
C C3 1 0.50000000 0.50000000 0.00000000 1.0
C C4 1 0.25000000 0.75000000 0.75000000 1.0
C C5 1 0.00000000 0.00000000 0.00000000 1.0
C C6 1 0.25000000 0.25000000 0.25000000 1.0
C C7 1 0.00000000 0.50000000 0.50000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.85731691,
0.04560592,
0.41695283
],
[
0.19065025000000002,
0.37893925,
0.75028616
],
[
0.69054617,
0.37886218,
0.50038575
],
[
0.023879509999999993,
0.71219551,
0.83371909
],
[
0.52398358,
0.71227258,
0.0836195
],
[
0.35721284,
0.04552885,
0.16705242
]
] |
[
[
2.4875799979782576,
0,
-0.00010029202582225931
],
[
1.2429668716433302,
3.7269293916962116,
1.7574128136007485
],
[
0,
0,
3.51634
]
] |
[
true,
true,
true
] |
C-41300-4225-17
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48383000
_cell_length_b 5.70003000
_cell_length_c 6.18942000
_cell_angle_alpha 67.65400000
_cell_angle_beta 101.58922000
_cell_angle_gamma 102.60295000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 78.41778697
_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 0.51413397 0.59589343 0.88960302 1
C C1 1 0.59263358 0.87372654 0.76912451 1
C C2 1 0.78175842 0.42261811 0.59984521 1
C C3 1 0.04405445 0.33392760 0.21623384 1
C C4 1 0.92184647 0.47114968 0.83075664 1
C C5 1 0.89199420 0.21119218 0.03762571 1
C C6 1 0.32036797 0.04637811 0.05876419 1
C C7 1 0.60528109 0.50023524 0.16999391 1
C C8 1 0.33687890 0.81861543 0.31456461 1
C C9 1 0.49770277 0.96889009 0.48904257 1
C C10 1 0.20956538 0.25789545 0.62120641 1
C C11 1 0.76872297 0.64988089 0.34535748 1
C C12 1 1.05710459 0.13499031 0.44290161 1
C C13 1 0.18433144 -0.00126956 0.82749280 1
| -154.371978 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.12538216
_cell_length_b 2.48383000
_cell_length_c 6.63117810
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.14198721
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C28
_cell_volume 156.83558370
_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 0.53924981 0.50000000 0.43976075 1.0
C C1 1 0.46075019 0.50000000 0.56023925 1.0
C C2 1 0.77076637 0.00000000 0.72951856 1.0
C C3 1 0.00691731 0.50000000 0.11312993 1.0
C C4 1 0.63104487 0.00000000 0.49860713 1.0
C C5 1 0.15758909 0.50000000 0.29173806 1.0
C C6 1 0.22923363 0.00000000 0.27048144 1.0
C C7 1 0.94688346 0.00000000 0.15936986 1.0
C C8 1 0.71540801 0.50000000 0.01479916 1.0
C C9 1 0.55311654 0.50000000 0.84063014 1.0
C C10 1 0.84241091 0.50000000 0.70826194 1.0
C C11 1 0.78459199 0.00000000 0.98520084 1.0
C C12 1 0.99308269 0.50000000 0.88687007 1.0
C C13 1 0.36895513 0.00000000 0.50139287 1.0
C C14 1 0.03924981 0.00000000 0.43976075 1.0
C C15 1 0.96075019 0.00000000 0.56023925 1.0
C C16 1 0.27076637 0.50000000 0.72951856 1.0
C C17 1 0.50691731 0.00000000 0.11312993 1.0
C C18 1 0.13104487 0.50000000 0.49860713 1.0
C C19 1 0.65758909 0.00000000 0.29173806 1.0
C C20 1 0.72923363 0.50000000 0.27048144 1.0
C C21 1 0.44688346 0.50000000 0.15936986 1.0
C C22 1 0.21540801 0.00000000 0.01479916 1.0
C C23 1 0.05311654 0.00000000 0.84063014 1.0
C C24 1 0.34241091 0.00000000 0.70826194 1.0
C C25 1 0.28459199 0.50000000 0.98520084 1.0
C C26 1 0.49308269 0.00000000 0.88687007 1.0
C C27 1 0.86895513 0.50000000 0.50139287 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.51413397,
0.59589343,
0.88960302
],
[
0.59263358,
0.87372654,
0.76912451
],
[
0.78175842,
0.42261811,
0.59984521
],
[
0.04405445,
0.3339276,
0.21623384
],
[
0.92184647,
0.47114968,
0.83075664
],
[
0.8919942,
0.21119218,
0.03762571
],
[
0.32036797,
0.04637811,
0.05876419
],
[
0.60528109,
0.50023524,
0.16999391
],
[
0.3368789,
0.81861543,
0.31456461
],
[
0.49770277,
0.96889009,
0.48904257
],
[
0.20956538,
0.25789545,
0.62120641
],
[
0.76872297,
0.64988089,
0.34535748
],
[
0.05710459000000001,
0.13499031,
0.44290161
],
[
0.18433144,
0.99873044,
0.8274928
]
] |
[
[
2.4331923176662764,
0,
-0.49898558511225166
],
[
-0.8251664923476967,
5.207007357933924,
2.1671448117808296
],
[
0,
0,
6.18942
]
] |
[
true,
true,
true
] |
C-13897-9657-2
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47507000
_cell_length_b 3.72195000
_cell_length_c 4.24890000
_cell_angle_alpha 115.99166000
_cell_angle_beta 90.00805000
_cell_angle_gamma 90.00077000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.18240622
_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 0.72282683 0.21274692 0.38723095 1
C C1 1 0.22285119 0.23301745 0.61013459 1
C C2 1 0.22265046 0.82419956 0.60985408 1
C C3 1 0.72274002 0.77811508 0.10923395 1
C C4 1 0.72264392 0.62157417 0.38747504 1
C C5 1 0.22277888 0.66765283 0.88812908 1
| -154.288462 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72195000
_cell_length_b 7.63831450
_cell_length_c 2.47507000
_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 70.36481610
_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 0.79573131 0.19441476 0.25000000 1.0
C C1 1 0.70426869 0.30558524 0.75000000 1.0
C C2 1 0.29573131 0.30558524 0.75000000 1.0
C C3 1 0.50000000 0.05541626 0.25000000 1.0
C C4 1 0.20426869 0.19441476 0.25000000 1.0
C C5 1 0.00000000 0.44458374 0.75000000 1.0
C C6 1 0.29573131 0.69441476 0.25000000 1.0
C C7 1 0.20426869 0.80558524 0.75000000 1.0
C C8 1 0.79573131 0.80558524 0.75000000 1.0
C C9 1 0.00000000 0.55541626 0.25000000 1.0
C C10 1 0.70426869 0.69441476 0.25000000 1.0
C C11 1 0.50000000 0.94458374 0.75000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.72282683,
0.21274692,
0.38723095
],
[
0.22285119,
0.23301745,
0.61013459
],
[
0.22265046,
0.82419956,
0.60985408
],
[
0.72274002,
0.77811508,
0.10923395
],
[
0.72264392,
0.62157417,
0.38747504
],
[
0.22277888,
0.66765283,
0.88812908
]
] |
[
[
2.475069975571096,
0,
-0.00034774487063027017
],
[
-0.00027918854493377734,
3.3455039493228473,
-1.6311085339789588
],
[
0,
0,
4.2489
]
] |
[
true,
true,
true
] |
C-90858-8157-22
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33939000
_cell_length_b 3.35734000
_cell_length_c 7.55085000
_cell_angle_alpha 105.87969000
_cell_angle_beta 105.71688000
_cell_angle_gamma 42.97628000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 55.18381525
_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 0.36914060 0.28423198 0.21197814 1
C C1 1 0.35196446 0.26896113 0.55794276 1
C C2 1 0.61134304 0.52955483 0.26963687 1
C C3 1 0.62422870 0.54036652 0.92632561 1
C C4 1 0.23387736 0.15099229 0.36062834 1
C C5 1 -0.08205008 0.83451458 0.64812866 1
C C6 1 0.74628362 0.66240509 0.12218464 1
C C7 1 0.05635100 0.97290628 0.83717188 1
| -154.18953 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23126662
_cell_length_b 2.45312683
_cell_length_c 7.55085000
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.01318340
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 110.37175049
_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 0.12266142 0.50000000 0.52882936 1.0
C C1 1 0.13888492 0.50000000 0.18286475 1.0
C C2 1 0.87733858 0.50000000 0.47117064 1.0
C C3 1 0.86111508 0.50000000 0.81713525 1.0
C C4 1 0.25691289 0.50000000 0.38017917 1.0
C C5 1 0.07311546 0.00000000 0.09267885 1.0
C C6 1 0.24308711 0.00000000 0.61982083 1.0
C C7 1 0.92688454 0.00000000 0.90732115 1.0
C C8 1 0.62266142 0.00000000 0.52882936 1.0
C C9 1 0.63888492 0.00000000 0.18286475 1.0
C C10 1 0.37733858 0.00000000 0.47117064 1.0
C C11 1 0.36111508 0.00000000 0.81713525 1.0
C C12 1 0.75691289 0.00000000 0.38017917 1.0
C C13 1 0.57311546 0.50000000 0.09267885 1.0
C C14 1 0.74308711 0.50000000 0.61982083 1.0
C C15 1 0.42688454 0.50000000 0.90732115 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.3691406,
0.28423198,
0.21197814
],
[
0.35196446,
0.26896113,
0.55794276
],
[
0.61134304,
0.52955483,
0.26963687
],
[
0.6242287,
0.54036652,
0.92632561
],
[
0.23387736,
0.15099229,
0.36062834
],
[
0.91794992,
0.83451458,
0.64812866
],
[
0.74628362,
0.66240509,
0.12218464
],
[
0.056351,
0.97290628,
0.83717188
]
] |
[
[
3.21453682865616,
0,
-0.9045875022977024
],
[
2.293248648573137,
2.2735131699144446,
-0.9186296194022124
],
[
0,
0,
7.55085
]
] |
[
true,
true,
true
] |
C-53801-6753-41
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43190000
_cell_length_b 3.99256000
_cell_length_c 4.62856000
_cell_angle_alpha 96.06045000
_cell_angle_beta 74.63770000
_cell_angle_gamma 90.14290000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.07787769
_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 0.85486350 0.18160093 0.83095190 1
C C1 1 0.29978998 0.06932215 -0.05857709 1
C C2 1 0.18820171 0.84730474 0.16354749 1
C C3 1 0.63337847 0.73427465 0.27377540 1
C C4 1 0.96608524 0.40379683 0.60893760 1
C C5 1 0.52090100 0.51671459 0.49882819 1
| -154.458553 | 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43150661
_cell_length_b 2.43150661
_cell_length_c 8.43061213
_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 43.16588491
_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 0.66666667 0.33333333 0.66738707 1.0
C C1 1 0.00000000 0.00000000 0.66594626 1.0
C C2 1 0.33333333 0.66666667 0.00072041 1.0
C C3 1 0.66666667 0.33333333 0.99927959 1.0
C C4 1 0.00000000 0.00000000 0.33405374 1.0
C C5 1 0.33333333 0.66666667 0.33261293 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.8548635,
0.18160093,
0.8309519
],
[
0.29978998,
0.06932215,
0.94142291
],
[
0.18820171,
0.84730474,
0.16354749
],
[
0.63337847,
0.73427465,
0.2737754
],
[
0.96608524,
0.40379683,
0.6089376
],
[
0.520901,
0.51671459,
0.49882819
]
] |
[
[
2.3450080392584627,
0,
0.6442630718993457
],
[
0.10548232856530618,
3.968844331802342,
-0.4215252090692411
],
[
0,
0,
4.62856
]
] |
[
true,
true,
true
] |
C-184058-8674-46
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45539000
_cell_length_b 4.78569000
_cell_length_c 5.88727000
_cell_angle_alpha 101.66478000
_cell_angle_beta 97.91588000
_cell_angle_gamma 135.44914000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.00245495
_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 0.04865298 -0.14321492 0.47123228 1
C C1 1 1.06150196 0.18268121 0.47706842 1
C C2 1 0.69075967 0.12493369 0.61341741 1
C C3 1 0.67462475 0.91714023 0.78006360 1
C C4 1 1.11882259 0.62105679 0.05578882 1
C C5 1 0.81015622 0.99898244 0.19286237 1
C C6 1 0.03591206 0.58443858 0.78295701 1
C C7 1 0.78536485 0.64872832 1.17306982 1
C C8 1 0.71402120 0.64046730 0.63544635 1
C C9 1 0.09042650 0.27171968 0.05258493 1
| -154.24503 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35766432
_cell_length_b 3.45539000
_cell_length_c 5.37937449
_cell_angle_alpha 98.18452094
_cell_angle_beta 98.84033542
_cell_angle_gamma 90.76745633
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.00245495
_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 0.61444720 0.19186790 0.47123228 1.0
C C1 1 0.29438721 0.87882075 0.47706842 1.0
C C2 1 0.48848372 0.56582598 0.61341741 1.0
C C3 1 0.86292337 0.75748452 0.78006360 1.0
C C4 1 0.43473203 0.49776580 0.05578882 1.0
C C5 1 0.19387993 0.81117378 0.19286237 1.0
C C6 1 0.19851843 0.45147348 0.78295701 1.0
C C7 1 0.52434150 0.13663653 0.17306982 1.0
C C8 1 0.99497905 0.07355390 0.63544635 1.0
C C9 1 0.78086525 0.81870682 0.05258493 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.04865298,
0.85678508,
0.47123228
],
[
0.06150195999999997,
0.18268121,
0.47706842
],
[
0.69075967,
0.12493369,
0.61341741
],
[
0.67462475,
0.91714023,
0.7800636
],
[
0.11882258999999995,
0.62105679,
0.05578882
],
[
0.81015622,
0.99898244,
0.19286237
],
[
0.03591206,
0.58443858,
0.78295701
],
[
0.78536485,
0.64872832,
0.17306982000000004
],
[
0.7140212,
0.6404673,
0.63544635
],
[
0.0904265,
0.27171968,
0.05258493
]
] |
[
[
3.422464733461616,
0,
-0.4758730926533962
],
[
-3.5777644314533963,
3.0275712844133715,
-0.967596283024343
],
[
0,
0,
5.88727
]
] |
[
true,
true,
true
] |
C-47618-2147-59
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42993000
_cell_length_b 4.20530000
_cell_length_c 5.88054000
_cell_angle_alpha 87.21099000
_cell_angle_beta 73.98654000
_cell_angle_gamma 90.01200000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.68485487
_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 0.95992622 0.84438638 0.57030002 1
C C1 1 -0.03945097 0.17765798 0.56951955 1
C C2 1 0.12225425 0.31056549 0.05401462 1
C C3 1 0.62169453 0.47732222 0.05472489 1
C C4 1 0.12167139 0.97730402 1.05474099 1
C C5 1 0.45992048 0.34438020 0.57033709 1
C C6 1 0.46054421 0.67765820 0.56954742 1
C C7 1 0.62224221 0.81058131 0.05403683 1
| -154.436264 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42993000
_cell_length_b 2.42821063
_cell_length_c 5.70977469
_cell_angle_alpha 88.43514552
_cell_angle_beta 98.13234780
_cell_angle_gamma 120.01142511
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.84242743
_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 0.08992097 0.03380989 0.24185359 1.0
C C1 1 0.42335757 0.70035949 0.24263865 1.0
C C2 1 0.91007903 0.96619011 0.75814641 1.0
C C3 1 0.57664243 0.29964051 0.75736135 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.95992622,
0.84438638,
0.57030002
],
[
0.96054903,
0.17765798,
0.56951955
],
[
0.12225425,
0.31056549,
0.05401462
],
[
0.62169453,
0.47732222,
0.05472489
],
[
0.12167139,
0.97730402,
0.05474098999999999
],
[
0.45992048,
0.3443802,
0.57033709
],
[
0.46054421,
0.6776582,
0.56954742
],
[
0.62224221,
0.81058131,
0.05403683
]
] |
[
[
2.335641222881031,
0,
0.6703281904252606
],
[
-0.05964282967106013,
4.199895302182744,
0.20462227046962134
],
[
0,
0,
5.88054
]
] |
[
true,
true,
true
] |
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