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-9603-8567-11
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43197000
_cell_length_b 3.93315000
_cell_length_c 6.30106000
_cell_angle_alpha 108.28463000
_cell_angle_beta 90.47968000
_cell_angle_gamma 90.73185000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.21888405
_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 0.42097979 0.12561263 0.86846110 1
C C1 1 0.42104524 0.46307399 0.53698242 1
C C2 1 0.42102930 -0.03722109 0.03684596 1
C C3 1 0.92095626 0.87525725 0.11827141 1
C C4 1 0.92101450 0.21315739 0.78703399 1
C C5 1 -0.07903103 0.71271277 0.28677659 1
C C6 1 0.92102475 0.37575609 0.61852370 1
C C7 1 0.42101240 0.62539207 0.36831664 1
| -154.469331 | 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42875574
_cell_length_b 2.42875574
_cell_length_c 8.39527033
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.88772381
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33333333 0.66666667 0.50113213 1.0
C C1 1 0.66666667 0.33333333 0.49886787 1.0
C C2 1 0.00000000 0.00000000 0.83446547 1.0
C C3 1 0.33333333 0.66666667 0.83220120 1.0
C C4 1 0.66666667 0.33333333 0.16779880 1.0
C C5 1 0.00000000 0.00000000 0.16553453 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.42097979,
0.12561263,
0.8684611
],
[
0.42104524,
0.46307399,
0.53698242
],
[
0.4210293,
0.96277891,
0.03684596
],
[
0.92095626,
0.87525725,
0.11827141
],
[
0.9210145,
0.21315739,
0.78703399
],
[
0.92096897,
0.71271277,
0.28677659
],
[
0.92102475,
0.37575609,
0.6185237
],
[
0.4210124,
0.62539207,
0.36831664
]
] |
[
[
2.4318847717367746,
0,
-0.020360203701752573
],
[
-0.06057037167698124,
3.7340727515225303,
-1.2339776492756558
],
[
0,
0,
6.30106
]
] |
[
true,
true,
true
] |
C-176648-5645-38
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48073000
_cell_length_b 5.03957000
_cell_length_c 6.00232000
_cell_angle_alpha 60.37949000
_cell_angle_beta 65.57458000
_cell_angle_gamma 89.97422000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.38997683
_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 0.15610990 -0.09107843 0.87799395 1
C C1 1 0.07360311 0.21082318 0.46003773 1
C C2 1 0.47205081 0.00737567 0.56175400 1
C C3 1 0.93388468 0.39571981 0.60165009 1
C C4 1 0.24011963 0.26643646 0.79453489 1
C C5 1 0.69232926 0.90917201 0.34361868 1
C C6 1 1.19527326 0.74068964 0.34091224 1
C C7 1 0.39995586 0.39543913 0.13336485 1
C C8 1 -0.03600655 0.26626931 0.06976593 1
C C9 1 0.48508505 0.74042683 0.04908364 1
| -154.339757 | 38 | 38 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46511426
_cell_length_b 8.46617802
_cell_length_c 2.48073000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 114.77997912
_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 0.26718763 0.48027211 0.00000000 1.0
C C1 1 0.00000000 0.32932131 0.50000000 1.0
C C2 1 0.00000000 0.43104506 0.00000000 1.0
C C3 1 0.23424289 0.23687299 0.50000000 1.0
C C4 1 0.86248602 0.80151467 0.00000000 1.0
C C5 1 0.73281237 0.48027211 0.00000000 1.0
C C6 1 0.64598996 0.56438808 0.50000000 1.0
C C7 1 0.76575711 0.23687299 0.50000000 1.0
C C8 1 0.63751398 0.30151467 0.00000000 1.0
C C9 1 0.85401004 0.06438808 0.50000000 1.0
C C10 1 0.76718763 0.98027211 0.00000000 1.0
C C11 1 0.50000000 0.82932131 0.50000000 1.0
C C12 1 0.50000000 0.93104506 0.00000000 1.0
C C13 1 0.73424289 0.73687299 0.50000000 1.0
C C14 1 0.36248602 0.30151467 0.00000000 1.0
C C15 1 0.23281237 0.98027211 0.00000000 1.0
C C16 1 0.14598996 0.06438808 0.50000000 1.0
C C17 1 0.26575711 0.73687299 0.50000000 1.0
C C18 1 0.13751398 0.80151467 0.00000000 1.0
C C19 1 0.35401004 0.56438808 0.50000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.1561099,
0.90892157,
0.87799395
],
[
0.07360311,
0.21082318,
0.46003773
],
[
0.47205081,
0.00737567,
0.561754
],
[
0.93388468,
0.39571981,
0.60165009
],
[
0.24011963,
0.26643646,
0.79453489
],
[
0.69232926,
0.90917201,
0.34361868
],
[
0.19527326,
0.74068964,
0.34091224
],
[
0.39995586,
0.39543913,
0.13336485
],
[
0.96399345,
0.26626931,
0.06976593
],
[
0.48508505,
0.74042683,
0.04908364
]
] |
[
[
2.2587053897682225,
0,
1.0258027564458871
],
[
-1.1287297556891178,
4.233088186825689,
2.4908230218300917
],
[
0,
0,
6.00232
]
] |
[
true,
true,
true
] |
C-170384-6522-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42990000
_cell_length_b 2.43013000
_cell_length_c 8.48728000
_cell_angle_alpha 82.03271000
_cell_angle_beta 90.34702000
_cell_angle_gamma 59.98448000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.81063590
_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 0.86808168 0.18798777 0.54311040 1
C C1 1 0.13390208 0.71980361 0.21038231 1
C C2 1 0.33279132 0.29035772 0.87701046 1
C C3 1 0.53474852 -0.14532369 0.54314787 1
C C4 1 0.46717349 1.05323130 0.21032749 1
C C5 1 0.66582821 0.62416369 0.87638526 1
| -154.462116 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20805200
_cell_length_b 2.43013000
_cell_length_c 8.48343610
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.25945282
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.62217908
_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 0.59954387 0.00000000 0.83363595 1.0
C C1 1 0.90045613 0.50000000 0.16636405 1.0
C C2 1 0.16494867 0.00000000 0.49973589 1.0
C C3 1 0.93285856 0.00000000 0.83359849 1.0
C C4 1 0.06714144 0.00000000 0.16640151 1.0
C C5 1 0.83505133 0.00000000 0.50026411 1.0
C C6 1 0.09954387 0.50000000 0.83363595 1.0
C C7 1 0.40045613 0.00000000 0.16636405 1.0
C C8 1 0.66494867 0.50000000 0.49973589 1.0
C C9 1 0.43285856 0.50000000 0.83359849 1.0
C C10 1 0.56714144 0.50000000 0.16640151 1.0
C C11 1 0.33505133 0.50000000 0.50026411 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.86808168,
0.18798777,
0.5431104
],
[
0.13390208,
0.71980361,
0.21038231
],
[
0.33279132,
0.29035772,
0.87701046
],
[
0.53474852,
0.85467631,
0.54314787
],
[
0.46717349,
0.05323129999999998,
0.21032749
],
[
0.66582821,
0.62416369,
0.87638526
]
] |
[
[
2.4298554322382455,
0,
-0.014716943374504545
],
[
1.2176974363498316,
2.07588224001891,
0.33683482002477355
],
[
0,
0,
8.48728
]
] |
[
true,
true,
true
] |
C-107719-7757-17
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47147000
_cell_length_b 6.09258000
_cell_length_c 6.49188000
_cell_angle_alpha 44.44821000
_cell_angle_beta 78.70084000
_cell_angle_gamma 81.74499000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.12470016
_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 -0.11329154 0.16217175 0.08202414 1
C C1 1 0.50140627 0.66369886 0.40294985 1
C C2 1 0.33857310 0.31566831 0.06204699 1
C C3 1 0.90804537 0.14331867 -0.14213696 1
C C4 1 0.30546462 0.67487214 0.82473622 1
C C5 1 0.70706896 0.17523567 0.48790011 1
C C6 1 0.82678865 0.83079693 0.63703327 1
C C7 1 0.93392059 0.81774847 0.39840535 1
C C8 1 1.25710459 0.66481640 0.07028156 1
C C9 1 0.49028034 0.28090258 0.65598271 1
C C10 1 0.71653593 0.78644905 0.09246792 1
C C11 1 0.25294321 0.31377017 0.30159062 1
| -154.191985 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47147000
_cell_length_b 4.77415478
_cell_length_c 6.09258000
_cell_angle_alpha 107.78356299
_cell_angle_beta 98.25501000
_cell_angle_gamma 94.77238540
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.12470016
_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 0.11329154 0.08202414 0.24419589 1.0
C C1 1 0.49859373 0.40294985 0.06664871 1.0
C C2 1 0.66142690 0.06204699 0.37771530 1.0
C C3 1 0.09195463 0.85786304 0.00118171 1.0
C C4 1 0.69453538 0.82473622 0.49960836 1.0
C C5 1 0.29293104 0.48790011 0.66313578 1.0
C C6 1 0.17321135 0.63703327 0.46783020 1.0
C C7 1 0.06607941 0.39840535 0.21615382 1.0
C C8 1 0.74289541 0.07028156 0.73509796 1.0
C C9 1 0.50971966 0.65598271 0.93688529 1.0
C C10 1 0.28346407 0.09246792 0.87891697 1.0
C C11 1 0.74705679 0.30159062 0.61536079 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.88670846,
0.16217175,
0.08202414
],
[
0.50140627,
0.66369886,
0.40294985
],
[
0.3385731,
0.31566831,
0.06204699
],
[
0.90804537,
0.14331867,
0.85786304
],
[
0.30546462,
0.67487214,
0.82473622
],
[
0.70706896,
0.17523567,
0.48790011
],
[
0.82678865,
0.83079693,
0.63703327
],
[
0.93392059,
0.81774847,
0.39840535
],
[
0.25710458999999997,
0.6648164,
0.07028156
],
[
0.49028034,
0.28090258,
0.65598271
],
[
0.71653593,
0.78644905,
0.09246792
],
[
0.25294321,
0.31377017,
0.30159062
]
] |
[
[
2.4235668097403082,
0,
0.4842394858179007
],
[
0.023029488478068384,
4.266353910508284,
4.349393636974136
],
[
0,
0,
6.49188
]
] |
[
true,
true,
true
] |
C-106848-5207-31
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28846000
_cell_length_b 3.28737000
_cell_length_c 4.96873000
_cell_angle_alpha 67.55358000
_cell_angle_beta 67.56229000
_cell_angle_gamma 81.79507000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.88574660
_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 0.37219732 0.87779618 1.06711096 1
C C1 1 0.01179951 0.23846381 0.06702620 1
C C2 1 0.33117057 0.55816907 0.38713652 1
C C3 1 0.83112252 1.05810242 0.88711773 1
C C4 1 0.51183640 0.73855338 0.56700485 1
C C5 1 0.19224440 0.69768015 -0.11308947 1
C C6 1 0.69229936 0.19774815 0.38693204 1
C C7 1 0.87225644 0.37785394 0.56710758 1
| -154.333643 | 139 | 139 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30815318
_cell_length_b 4.30815318
_cell_length_c 2.47226943
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.88577512
_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 0.81981202 0.18018798 0.00000000 1.0
C C1 1 0.68018798 0.68018798 0.50000000 1.0
C C2 1 0.68018798 0.31981202 0.50000000 1.0
C C3 1 0.81981202 0.81981202 0.00000000 1.0
C C4 1 0.31981202 0.68018798 0.50000000 1.0
C C5 1 0.18018798 0.18018798 0.00000000 1.0
C C6 1 0.18018798 0.81981202 0.00000000 1.0
C C7 1 0.31981202 0.31981202 0.50000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.37219732,
0.87779618,
0.06711095999999994
],
[
0.01179951,
0.23846381,
0.0670262
],
[
0.33117057,
0.55816907,
0.38713652
],
[
0.83112252,
0.05810241999999999,
0.88711773
],
[
0.5118364,
0.73855338,
0.56700485
],
[
0.1922444,
0.69768015,
0.88691053
],
[
0.69229936,
0.19774815,
0.38693204
],
[
0.87225644,
0.37785394,
0.56710758
]
] |
[
[
3.0395072235324916,
0,
1.2551354547194526
],
[
-0.010734721262865784,
3.0382900030763333,
1.2551813175258077
],
[
0,
0,
4.96873
]
] |
[
true,
true,
true
] |
C-157701-8688-13
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27165000
_cell_length_b 3.27318000
_cell_length_c 3.63278000
_cell_angle_alpha 75.46016000
_cell_angle_beta 104.51593000
_cell_angle_gamma 99.20062000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.25867334
_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 0.76360411 0.94593597 1.08610120 1
C C1 1 0.17818089 0.57437025 0.70394104 1
C C2 1 0.81774683 0.21316290 0.70421705 1
C C3 1 0.03025813 0.99985572 0.46806337 1
C C4 1 0.44676244 0.62836340 0.08598766 1
C C5 1 0.39191100 0.36032195 0.46810838 1
| -154.203959 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98416181
_cell_length_b 4.24180777
_cell_length_c 3.63278000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.23230785
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.51735728
_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 0.84121372 0.00000000 1.0
C C1 1 0.10692875 0.31970818 0.38216016 1.0
C C2 1 0.60692875 0.18029182 0.38216016 1.0
C C3 1 0.39307125 0.18029182 0.61783984 1.0
C C4 1 0.00000000 0.15878628 0.00000000 1.0
C C5 1 0.89307125 0.31970818 0.61783984 1.0
C C6 1 0.50000000 0.34121372 0.00000000 1.0
C C7 1 0.60692875 0.81970818 0.38216016 1.0
C C8 1 0.10692875 0.68029182 0.38216016 1.0
C C9 1 0.89307125 0.68029182 0.61783984 1.0
C C10 1 0.50000000 0.65878628 0.00000000 1.0
C C11 1 0.39307125 0.81970818 0.61783984 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.76360411,
0.94593597,
0.0861012000000001
],
[
0.17818089,
0.57437025,
0.70394104
],
[
0.81774683,
0.2131629,
0.70421705
],
[
0.03025813,
0.99985572,
0.46806337
],
[
0.44676244,
0.6283634,
0.08598766
],
[
0.391911,
0.36032195,
0.46810838
]
] |
[
[
3.167212354573957,
0,
-0.8200363550075644
],
[
-0.3278515764687613,
3.1513426629857766,
0.8217420986250259
],
[
0,
0,
3.63278
]
] |
[
true,
true,
true
] |
C-96663-8819-36
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52219000
_cell_length_b 4.18863000
_cell_length_c 5.49420000
_cell_angle_alpha 122.19953000
_cell_angle_beta 133.49901000
_cell_angle_gamma 72.38619000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.43293064
_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 0.84408082 1.01501683 0.51036530 1
C C1 1 0.38149613 -0.02783312 0.85482240 1
C C2 1 0.60592322 0.35999908 0.46674997 1
C C3 1 0.75032757 0.33994546 0.22344627 1
C C4 1 0.51276401 0.68499370 0.18000348 1
C C5 1 0.97516555 0.72775745 0.83548928 1
| -154.240752 | 71 | 71 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52219000
_cell_length_b 4.10884738
_cell_length_c 6.83818701
_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 70.86614079
_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 0.16501156 0.50000000 1.0
C C1 1 0.50000000 0.31581514 0.69365352 1.0
C C2 1 0.50000000 0.31581514 0.30634648 1.0
C C3 1 0.50000000 0.68418486 0.69365352 1.0
C C4 1 0.50000000 0.83498844 0.50000000 1.0
C C5 1 0.50000000 0.68418486 0.30634648 1.0
C C6 1 0.00000000 0.66501156 0.00000000 1.0
C C7 1 0.00000000 0.81581514 0.19365352 1.0
C C8 1 0.00000000 0.81581514 0.80634648 1.0
C C9 1 0.00000000 0.18418486 0.19365352 1.0
C C10 1 0.00000000 0.33498844 0.00000000 1.0
C C11 1 0.00000000 0.18418486 0.80634648 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.84408082,
0.015016829999999981,
0.5103653
],
[
0.38149613,
0.97216688,
0.8548224
],
[
0.60592322,
0.35999908,
0.46674997
],
[
0.75032757,
0.33994546,
0.22344627
],
[
0.51276401,
0.6849937,
0.18000348
],
[
0.97516555,
0.72775745,
0.83548928
]
] |
[
[
1.8295619832593801,
0,
-1.7361294149665238
],
[
-0.37069405556679363,
3.524970461891405,
-2.2319924813629046
],
[
0,
0,
5.4942
]
] |
[
true,
true,
true
] |
C-170358-474-22
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45198000
_cell_length_b 4.91783000
_cell_length_c 4.85813000
_cell_angle_alpha 90.01902000
_cell_angle_beta 89.98929000
_cell_angle_gamma 90.00460000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.58137142
_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 1.04483563 0.61381039 0.09630170 1
C C1 1 0.04460639 0.42397849 0.33486642 1
C C2 1 1.04474445 0.59475000 0.59632038 1
C C3 1 0.04489539 0.42383441 0.85689274 1
C C4 1 0.54469202 0.96176734 0.34252610 1
C C5 1 0.54487648 0.96168554 0.85081713 1
C C6 1 0.54455180 0.25197505 0.26771092 1
C C7 1 0.54484735 0.25192922 0.92509058 1
C C8 1 0.54476334 0.79797300 0.59667204 1
C C9 1 0.54487033 0.79186365 0.09664739 1
| -154.177731 | 25 | 25 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45198000
_cell_length_b 4.85813000
_cell_length_c 4.91783000
_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 C10
_cell_volume 58.58137586
_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 0.50000000 0.50000000 0.38618961 1.0
C C1 1 0.50000000 0.26143528 0.57602151 1.0
C C2 1 0.50000000 0.00000000 0.40525000 1.0
C C3 1 0.50000000 0.73856472 0.57602151 1.0
C C4 1 0.00000000 0.25377560 0.03823266 1.0
C C5 1 0.00000000 0.74622440 0.03823266 1.0
C C6 1 0.00000000 0.32859078 0.74802495 1.0
C C7 1 0.00000000 0.67140922 0.74802495 1.0
C C8 1 0.00000000 0.00000000 0.20202700 1.0
C C9 1 0.00000000 0.50000000 0.20813635 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.044835629999999904,
0.61381039,
0.0963017
],
[
0.04460639,
0.42397849,
0.33486642
],
[
0.04474445000000005,
0.59475,
0.59632038
],
[
0.04489539,
0.42383441,
0.85689274
],
[
0.54469202,
0.96176734,
0.3425261
],
[
0.54487648,
0.96168554,
0.85081713
],
[
0.5445518,
0.25197505,
0.26771092
],
[
0.54484735,
0.25192922,
0.92509058
],
[
0.54476334,
0.797973,
0.59667204
],
[
0.54487033,
0.79186365,
0.09664739
]
] |
[
[
2.4519799571628464,
0,
0.0004583357774384041
],
[
-0.00039452354358226045,
4.917829713206259,
-0.001632530802041074
],
[
0,
0,
4.85813
]
] |
[
true,
true,
true
] |
C-172919-5077-9
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27404000
_cell_length_b 3.63407000
_cell_length_c 3.26571000
_cell_angle_alpha 104.51172000
_cell_angle_beta 80.85378000
_cell_angle_gamma 104.57599000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.21421731
_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 0.65338446 0.41607469 0.60930314 1
C C1 1 0.06879068 0.03477831 -0.01950281 1
C C2 1 1.01482126 0.41674190 0.24848542 1
C C3 1 0.80075619 0.65312538 0.03608233 1
C C4 1 0.44049793 0.65276031 0.39799300 1
C C5 1 0.38684578 1.03442062 0.66428792 1
| -154.200804 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97828330
_cell_length_b 4.24088373
_cell_length_c 3.63407000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.26193710
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.42868507
_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 0.60644326 0.68012913 0.88165719 1.0
C C1 1 0.50000000 0.15802304 0.50000000 1.0
C C2 1 0.10644326 0.81987087 0.88165719 1.0
C C3 1 0.39355674 0.31987087 0.11834281 1.0
C C4 1 0.39355674 0.68012913 0.11834281 1.0
C C5 1 0.50000000 0.84197696 0.50000000 1.0
C C6 1 0.10644326 0.18012913 0.88165719 1.0
C C7 1 0.00000000 0.65802304 0.50000000 1.0
C C8 1 0.60644326 0.31987087 0.88165719 1.0
C C9 1 0.89355674 0.81987087 0.11834281 1.0
C C10 1 0.89355674 0.18012913 0.11834281 1.0
C C11 1 0.00000000 0.34197696 0.50000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.65338446,
0.41607469,
0.60930314
],
[
0.06879068,
0.03477831,
0.98049719
],
[
0.014821259999999947,
0.4167419,
0.24848542
],
[
0.80075619,
0.65312538,
0.03608233
],
[
0.44049793,
0.65276031,
0.397993
],
[
0.38684578,
0.0344206199999999,
0.66428792
]
] |
[
[
3.232413530546305,
0,
0.5204235670501208
],
[
-0.7797305918829582,
3.430635451785773,
-0.9106181229980425
],
[
0,
0,
3.26571
]
] |
[
true,
true,
true
] |
C-40102-7970-11
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58416000
_cell_length_b 4.83266000
_cell_length_c 5.89329000
_cell_angle_alpha 113.68571000
_cell_angle_beta 96.25411000
_cell_angle_gamma 70.77839000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.61749220
_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 -0.01305825 0.80448782 0.07503211 1
C C1 1 0.83694936 0.27995420 0.46287404 1
C C2 1 0.96754795 0.02905126 0.55490691 1
C C3 1 -0.06570099 0.78569903 0.81697224 1
C C4 1 0.60511258 0.67063058 0.15737328 1
C C5 1 0.89852219 1.08419116 0.81522460 1
C C6 1 0.83310528 0.15768942 0.21002978 1
C C7 1 0.80882765 0.59533374 0.58311999 1
C C8 1 0.60180234 0.80923895 0.44537378 1
C C9 1 0.78763770 0.31810795 0.05416664 1
| -154.06573 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58416000
_cell_length_b 4.67007230
_cell_length_c 5.93323847
_cell_angle_alpha 109.96522831
_cell_angle_beta 99.20395605
_cell_angle_gamma 102.27828731
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.61749220
_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 0.28360254 0.27054429 0.07503211 1.0
C C1 1 0.34597048 0.18291984 0.46287404 1.0
C C2 1 0.55830770 0.52585565 0.55490691 1.0
C C3 1 0.09697420 0.03127321 0.81697224 1.0
C C4 1 0.88163012 0.48674270 0.15737328 1.0
C C5 1 0.83251125 0.73103344 0.81522460 1.0
C C6 1 0.21923508 0.05234036 0.21002978 1.0
C C7 1 0.17895860 0.98778625 0.58311999 1.0
C C8 1 0.03433249 0.63613483 0.44537378 1.0
C C9 1 0.94842099 0.73605869 0.05416664 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.98694175,
0.80448782,
0.07503211
],
[
0.83694936,
0.2799542,
0.46287404
],
[
0.96754795,
0.02905126,
0.55490691
],
[
0.93429901,
0.78569903,
0.81697224
],
[
0.60511258,
0.67063058,
0.15737328
],
[
0.89852219,
0.08419116000000004,
0.8152246
],
[
0.83310528,
0.15768942,
0.21002978
],
[
0.80882765,
0.59533374,
0.58311999
],
[
0.60180234,
0.80923895,
0.44537378
],
[
0.7876377,
0.31810795,
0.05416664
]
] |
[
[
2.568780439758963,
0,
-0.2815136904517231
],
[
1.387791639770342,
4.202345418211759,
-1.9413732320752186
],
[
0,
0,
5.89329
]
] |
[
true,
true,
true
] |
C-172963-753-28
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51440000
_cell_length_b 4.79786000
_cell_length_c 5.85530000
_cell_angle_alpha 72.18363000
_cell_angle_beta 102.00798000
_cell_angle_gamma 74.56527000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.51434310
_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 0.28429493 1.01856473 0.49121674 1
C C1 1 0.20955262 0.26920962 0.59276953 1
C C2 1 -0.06381662 0.80405949 0.57766722 1
C C3 1 1.06352519 0.16331756 0.19616273 1
C C4 1 0.78419625 0.71257721 0.18199207 1
C C5 1 0.57343212 0.04904433 0.09491556 1
C C6 1 0.79705381 0.52925009 1.02609192 1
C C7 1 0.19529801 0.56731370 0.85546303 1
C C8 1 0.34264728 0.25660252 0.83303584 1
C C9 1 0.97307462 0.58537685 0.43762367 1
| -154.13688 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24972721
_cell_length_b 2.51440000
_cell_length_c 5.82133012
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.67049490
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 123.03173738
_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 0.79307819 0.00000000 0.50878326 1.0
C C1 1 0.61697935 0.00000000 0.40723047 1.0
C C2 1 0.85710557 0.50000000 0.42233278 1.0
C C3 1 0.86822878 0.00000000 0.80383727 1.0
C C4 1 0.60068428 0.00000000 0.81800793 1.0
C C5 1 0.97598898 0.50000000 0.90508444 1.0
C C6 1 0.77029792 0.00000000 0.97390808 1.0
C C7 1 0.83658056 0.50000000 0.14453697 1.0
C C8 1 0.00314974 0.50000000 0.16696416 1.0
C C9 1 0.03646866 0.50000000 0.56237633 1.0
C C10 1 0.29307819 0.50000000 0.50878326 1.0
C C11 1 0.11697935 0.50000000 0.40723047 1.0
C C12 1 0.35710557 0.00000000 0.42233278 1.0
C C13 1 0.36822878 0.50000000 0.80383727 1.0
C C14 1 0.10068428 0.50000000 0.81800793 1.0
C C15 1 0.47598898 0.00000000 0.90508444 1.0
C C16 1 0.27029792 0.50000000 0.97390808 1.0
C C17 1 0.33658056 0.00000000 0.14453697 1.0
C C18 1 0.50314974 0.00000000 0.16696416 1.0
C C19 1 0.53646866 0.00000000 0.56237633 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.28429493,
0.01856473000000003,
0.49121674
],
[
0.20955262,
0.26920962,
0.59276953
],
[
0.93618338,
0.80405949,
0.57766722
],
[
0.06352519000000001,
0.16331756,
0.19616273
],
[
0.78419625,
0.71257721,
0.18199207
],
[
0.57343212,
0.04904433,
0.09491556
],
[
0.79705381,
0.52925009,
0.026091920000000046
],
[
0.19529801,
0.5673137,
0.85546303
],
[
0.34264728,
0.25660252,
0.83303584
],
[
0.97307462,
0.58537685,
0.43762367
]
] |
[
[
2.4593814930107083,
0,
-0.5231156964156404
],
[
1.617714393569752,
4.271705841570794,
1.467988393526052
],
[
0,
0,
5.8553
]
] |
[
true,
true,
true
] |
C-141057-8821-1
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21755000
_cell_length_b 2.48139000
_cell_length_c 3.68852000
_cell_angle_alpha 70.36585000
_cell_angle_beta 75.08677000
_cell_angle_gamma 89.93136000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97818120
_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 0.91291240 0.05652346 0.27434603 1
C C1 1 0.53947401 0.93678581 0.51910681 1
C C2 1 -0.16227161 0.25685251 0.87623731 1
C C3 1 0.40884133 0.51538524 0.36176646 1
C C4 1 0.61519957 0.73665161 0.91665817 1
C C5 1 0.04392102 0.47826867 0.43085362 1
| -154.309805 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94811981
_cell_length_b 2.48139000
_cell_length_c 4.21755000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.83185314
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.95643123
_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 0.05986883 0.00000000 0.18671920 1.0
C C1 1 0.94013117 0.00000000 0.81328080 1.0
C C2 1 0.75892319 0.50000000 0.11153519 1.0
C C3 1 0.01615861 0.50000000 0.68264813 1.0
C C4 1 0.74107681 0.00000000 0.88846481 1.0
C C5 1 0.98384139 0.50000000 0.31735187 1.0
C C6 1 0.55986883 0.50000000 0.18671920 1.0
C C7 1 0.44013117 0.50000000 0.81328080 1.0
C C8 1 0.25892319 0.00000000 0.11153519 1.0
C C9 1 0.51615861 0.00000000 0.68264813 1.0
C C10 1 0.24107681 0.50000000 0.88846481 1.0
C C11 1 0.48384139 0.00000000 0.31735187 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.9129124,
0.05652346,
0.27434603
],
[
0.53947401,
0.93678581,
0.51910681
],
[
0.83772839,
0.25685251,
0.87623731
],
[
0.40884133,
0.51538524,
0.36176646
],
[
0.61519957,
0.73665161,
0.91665817
],
[
0.04392102,
0.47826867,
0.43085362
]
] |
[
[
4.075488912814137,
0,
1.0854114998603286
],
[
-0.21898137936344192,
2.3268338038535523,
0.8337793094317546
],
[
0,
0,
3.68852
]
] |
[
true,
true,
true
] |
C-170888-2365-47
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29445000
_cell_length_b 4.77365000
_cell_length_c 6.07288000
_cell_angle_alpha 60.89419000
_cell_angle_beta 91.73116000
_cell_angle_gamma 80.39109000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.58370790
_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 0.43553507 0.00745099 0.80163102 1
C C1 1 0.05183798 0.26460043 0.24887433 1
C C2 1 0.00369673 0.71639822 0.51412738 1
C C3 1 0.34947012 0.69400203 0.91268074 1
C C4 1 0.15777614 0.57661445 0.14208112 1
C C5 1 0.38709304 0.53257000 0.75723902 1
C C6 1 1.14470300 1.08624354 0.12625286 1
C C7 1 1.20398368 0.23583082 0.86901326 1
C C8 1 0.88862783 0.06402743 0.46909400 1
C C9 1 0.10969721 0.76719222 0.26272847 1
C C10 1 0.68680151 0.17038157 0.61910916 1
C C11 1 0.78120970 0.43575130 0.66929734 1
| -154.067249 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29445000
_cell_length_b 4.77365000
_cell_length_c 5.60936132
_cell_angle_alpha 71.07100166
_cell_angle_beta 79.93534601
_cell_angle_gamma 80.39109000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.58370790
_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 0.56446493 0.19091799 0.80163102 1.0
C C1 1 0.94816202 0.48652524 0.24887433 1.0
C C2 1 0.99630327 0.76947440 0.51412738 1.0
C C3 1 0.65052988 0.39331723 0.91268074 1.0
C C4 1 0.84222386 0.28130443 0.14208112 1.0
C C5 1 0.61290696 0.71019098 0.75723902 1.0
C C6 1 0.85529700 0.78750360 0.12625286 1.0
C C7 1 0.79601632 0.89515592 0.86901326 1.0
C C8 1 0.11137217 0.46687857 0.46909400 1.0
C C9 1 0.89030279 0.97007931 0.26272847 1.0
C C10 1 0.31319849 0.21050927 0.61910916 1.0
C C11 1 0.21879030 0.89495136 0.66929734 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.43553507,
0.00745099,
0.80163102
],
[
0.05183798,
0.26460043,
0.24887433
],
[
0.00369673,
0.71639822,
0.51412738
],
[
0.34947012,
0.69400203,
0.91268074
],
[
0.15777614,
0.57661445,
0.14208112
],
[
0.38709304,
0.53257,
0.75723902
],
[
0.14470300000000003,
0.0862435399999999,
0.12625286
],
[
0.2039836799999999,
0.23583082,
0.86901326
],
[
0.88862783,
0.06402743,
0.469094
],
[
0.10969721,
0.76719222,
0.26272847
],
[
0.68680151,
0.17038157,
0.61910916
],
[
0.7812097,
0.4357513,
0.66929734
]
] |
[
[
3.292946342107963,
0,
-0.09952482352551167
],
[
0.8673712528205442,
4.079661086921894,
2.3220178397539892
],
[
0,
0,
6.07288
]
] |
[
true,
true,
true
] |
C-176679-1286-10
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13547000
_cell_length_b 3.22848000
_cell_length_c 4.81606000
_cell_angle_alpha 100.83574000
_cell_angle_beta 104.40642000
_cell_angle_gamma 109.92243000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.35463231
_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 0.48961157 0.08919229 0.48184950 1
C C1 1 0.87439875 0.47088387 0.48243577 1
C C2 1 0.52381627 1.12372253 0.78630641 1
C C3 1 0.92805146 0.52928099 0.98070357 1
C C4 1 0.08730035 0.68215506 0.28761452 1
C C5 1 0.14202760 0.73958995 0.78587513 1
| -154.098015 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65453330
_cell_length_b 8.91140711
_cell_length_c 3.13547000
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.84476855
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 84.80987133
_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 0.30944735 0.67448401 0.00154780 1.0
C C1 1 0.69055265 0.67448401 0.99845220 1.0
C C2 1 0.19055265 0.82551599 0.99845220 1.0
C C3 1 0.50000000 0.92391104 0.00000000 1.0
C C4 1 0.00000000 0.57608896 0.00000000 1.0
C C5 1 0.80944735 0.82551599 0.00154780 1.0
C C6 1 0.80944735 0.17448401 0.00154780 1.0
C C7 1 0.19055265 0.17448401 0.99845220 1.0
C C8 1 0.69055265 0.32551599 0.99845220 1.0
C C9 1 0.00000000 0.42391104 0.00000000 1.0
C C10 1 0.50000000 0.07608896 0.00000000 1.0
C C11 1 0.30944735 0.32551599 0.00154780 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.48961157,
0.08919229,
0.4818495
],
[
0.87439875,
0.47088387,
0.48243577
],
[
0.52381627,
0.12372253,
0.78630641
],
[
0.92805146,
0.52928099,
0.98070357
],
[
0.08730035,
0.68215506,
0.28761452
],
[
0.1420276,
0.73958995,
0.78587513
]
] |
[
[
3.036876052979489,
0,
-0.7800999677860021
],
[
-1.2917190684656528,
2.8958893253077886,
-0.6069349010648699
],
[
0,
0,
4.81606
]
] |
[
true,
true,
true
] |
C-177273-2684-60
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53990000
_cell_length_b 2.47129000
_cell_length_c 8.11670000
_cell_angle_alpha 89.93620000
_cell_angle_beta 107.69076000
_cell_angle_gamma 90.18143000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.53763294
_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 0.70706586 0.93412371 0.95718980 1
C C1 1 0.59743721 0.43402181 0.84480848 1
C C2 1 1.32008572 -0.06601289 0.07456837 1
C C3 1 -0.01538006 0.43378297 0.72752740 1
C C4 1 0.60677999 0.43361277 0.35526500 1
C C5 1 0.42345422 0.43391156 0.17815426 1
C C6 1 -0.11746355 0.93375574 0.62401470 1
C C7 1 -0.29953029 -0.06635768 0.44686260 1
| -154.253795 | 51 | 51 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47129000
_cell_length_b 2.53990000
_cell_length_c 7.73321368
_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 48.54006352
_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 0.00000000 0.05619066 1.0
C C1 1 0.75000000 0.00000000 0.94380934 1.0
C C2 1 0.25000000 0.50000000 0.17356923 1.0
C C3 1 0.75000000 0.50000000 0.82643077 1.0
C C4 1 0.75000000 0.50000000 0.45426586 1.0
C C5 1 0.75000000 0.50000000 0.27715512 1.0
C C6 1 0.25000000 0.50000000 0.72284488 1.0
C C7 1 0.25000000 0.50000000 0.54573414 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.70706586,
0.93412371,
0.9571898
],
[
0.59743721,
0.43402181,
0.84480848
],
[
0.32008572,
0.93398711,
0.07456837
],
[
0.98461994,
0.43378297,
0.7275274
],
[
0.60677999,
0.43361277,
0.355265
],
[
0.42345422,
0.43391156,
0.17815426
],
[
0.88253645,
0.93375574,
0.6240147
],
[
0.70046971,
0.93364232,
0.4468626
]
] |
[
[
2.419789398435518,
0,
-0.7718233458629457
],
[
-0.007336150658049416,
2.471277578990839,
0.0027518304272505715
],
[
0,
0,
8.1167
]
] |
[
true,
true,
true
] |
C-126179-5885-46
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66987000
_cell_length_b 4.24325000
_cell_length_c 4.88781000
_cell_angle_alpha 90.07321000
_cell_angle_beta 85.13135000
_cell_angle_gamma 67.39344000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.96462538
_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 1.30650543 0.64314690 -0.21133865 1
C C1 1 0.25006833 0.67108851 0.28556964 1
C C2 1 0.19068308 0.17721985 0.53227337 1
C C3 1 0.33794235 0.13413401 0.02346333 1
C C4 1 0.79352072 0.20343106 0.47390873 1
C C5 1 0.37065753 0.44510628 0.52847799 1
C C6 1 0.82707701 0.90958647 0.34706165 1
C C7 1 0.28753471 0.98165778 0.79037617 1
C C8 1 0.31221221 0.47453031 0.02518335 1
C C9 1 0.43050813 0.93903744 0.28157303 1
| -154.126192 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66987000
_cell_length_b 4.24325000
_cell_length_c 4.88781000
_cell_angle_alpha 90.07321000
_cell_angle_beta 94.86865000
_cell_angle_gamma 112.60656000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.96462538
_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 0.99714661 0.91569170 0.11826100 1.0
C C1 1 0.94070951 0.88775009 0.62135271 1.0
C C2 1 0.88132426 0.38161875 0.37464898 1.0
C C3 1 0.02858353 0.42470460 0.88345902 1.0
C C4 1 0.48416190 0.35540754 0.43301362 1.0
C C5 1 0.05929049 0.11224991 0.37864729 1.0
C C6 1 0.51583810 0.64459246 0.56698638 1.0
C C7 1 0.97141647 0.57529540 0.11654098 1.0
C C8 1 0.00285339 0.08430830 0.88173900 1.0
C C9 1 0.11867574 0.61838125 0.62535102 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.3065054300000001,
0.6431469,
0.78866135
],
[
0.25006833,
0.67108851,
0.28556964
],
[
0.19068308,
0.17721985,
0.53227337
],
[
0.33794235,
0.13413401,
0.02346333
],
[
0.79352072,
0.20343106,
0.47390873
],
[
0.37065753,
0.44510628,
0.52847799
],
[
0.82707701,
0.90958647,
0.34706165
],
[
0.28753471,
0.98165778,
0.79037617
],
[
0.31221221,
0.47453031,
0.02518335
],
[
0.43050813,
0.93903744,
0.28157303
]
] |
[
[
3.656628682705475,
0,
0.3114682868537754
],
[
1.6374780072352944,
3.914563442074831,
-0.0054218347426200995
],
[
0,
0,
4.88781
]
] |
[
true,
true,
true
] |
C-90835-6350-4
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48486000
_cell_length_b 4.08756000
_cell_length_c 4.67755000
_cell_angle_alpha 83.30335000
_cell_angle_beta 74.56200000
_cell_angle_gamma 89.98767000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.45971087
_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 0.27089240 0.78163936 0.24154755 1
C C1 1 0.38095794 0.53915845 0.01518899 1
C C2 1 0.59745864 0.07574135 0.58573874 1
C C3 1 -0.11815443 0.31449385 0.01318199 1
C C4 1 0.11270328 0.60143340 0.55637228 1
C C5 1 -0.23041942 0.00806189 0.24376939 1
C C6 1 0.54025094 0.72029404 0.70026880 1
C C7 1 1.05323136 0.24549457 0.67207835 1
| -154.368545 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01756091
_cell_length_b 2.48486000
_cell_length_c 4.08756000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.94510510
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.91943913
_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 0.44185349 0.50000000 0.12124046 1.0
C C1 1 0.55814651 0.50000000 0.87875954 1.0
C C2 1 0.26975790 0.00000000 0.41534245 1.0
C C3 1 0.55603627 0.00000000 0.65409495 1.0
C C4 1 0.28444113 0.50000000 0.94103449 1.0
C C5 1 0.44396373 0.00000000 0.34590505 1.0
C C6 1 0.21555887 0.00000000 0.05896551 1.0
C C7 1 0.23024210 0.50000000 0.58465755 1.0
C C8 1 0.94185349 0.00000000 0.12124046 1.0
C C9 1 0.05814651 0.00000000 0.87875954 1.0
C C10 1 0.76975790 0.50000000 0.41534245 1.0
C C11 1 0.05603627 0.50000000 0.65409495 1.0
C C12 1 0.78444113 0.00000000 0.94103449 1.0
C C13 1 0.94396373 0.50000000 0.34590505 1.0
C C14 1 0.71555887 0.50000000 0.05896551 1.0
C C15 1 0.73024210 0.00000000 0.58465755 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.2708924,
0.78163936,
0.24154755
],
[
0.38095794,
0.53915845,
0.01518899
],
[
0.59745864,
0.07574135,
0.58573874
],
[
0.88184557,
0.31449385,
0.01318199
],
[
0.11270328,
0.6014334,
0.55637228
],
[
0.76958058,
0.00806189,
0.24376939
],
[
0.54025094,
0.72029404,
0.7002688
],
[
0.05323136000000006,
0.24549457,
0.67207835
]
] |
[
[
2.395203937107346,
0,
0.6614584788673203
],
[
-0.13072200547337495,
4.057567317860702,
0.4766612758696995
],
[
0,
0,
4.67755
]
] |
[
true,
true,
true
] |
C-177280-5724-40
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36023000
_cell_length_b 3.76123000
_cell_length_c 4.56396000
_cell_angle_alpha 92.16938000
_cell_angle_beta 90.44209000
_cell_angle_gamma 92.52722000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.58210707
_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 0.14279500 0.85468464 0.90604316 1
C C1 1 -0.00293015 0.16744679 0.05681198 1
C C2 1 0.36995858 0.35001159 0.67480881 1
C C3 1 0.59717090 0.85268678 0.44137380 1
C C4 1 0.14115948 0.48067236 -0.09477465 1
C C5 1 0.37045841 0.98358229 0.67375749 1
C C6 1 0.59544410 0.47869675 0.44052125 1
C C7 1 0.74441337 0.16627461 0.29185135 1
| -154.078054 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36023000
_cell_length_b 3.76123000
_cell_length_c 4.56396000
_cell_angle_alpha 92.16938000
_cell_angle_beta 90.44209000
_cell_angle_gamma 92.52722000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.58210707
_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 0.77367545 0.68799395 0.73276095 1.0
C C1 1 0.62795030 0.00075610 0.88352978 1.0
C C2 1 0.00083903 0.18332090 0.50152661 1.0
C C3 1 0.22805135 0.68599608 0.26809160 1.0
C C4 1 0.77194865 0.31400392 0.73190840 1.0
C C5 1 0.99916097 0.81667910 0.49847339 1.0
C C6 1 0.22632455 0.31200605 0.26723905 1.0
C C7 1 0.37204970 0.99924390 0.11647022 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.142795,
0.85468464,
0.90604316
],
[
0.99706985,
0.16744679,
0.05681198
],
[
0.36995858,
0.35001159,
0.67480881
],
[
0.5971709,
0.85268678,
0.4413738
],
[
0.14115948,
0.48067236,
0.90522535
],
[
0.37045841,
0.98358229,
0.67375749
],
[
0.5954441,
0.47869675,
0.44052125
],
[
0.74441337,
0.16627461,
0.29185135
]
] |
[
[
3.3601299739837556,
0,
-0.02592702906091628
],
[
-0.16695123644138427,
3.7548245304555192,
-0.14237676439707822
],
[
0,
0,
4.56396
]
] |
[
true,
true,
true
] |
C-152607-7999-37
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47342000
_cell_length_b 3.26016000
_cell_length_c 8.31729000
_cell_angle_alpha 85.42830000
_cell_angle_beta 98.54798000
_cell_angle_gamma 112.35931000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.31737779
_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 -0.13761063 0.15306663 0.87450684 1
C C1 1 0.97872591 0.52468554 0.73690615 1
C C2 1 1.32853667 0.47843563 0.48006161 1
C C3 1 0.89379049 0.84508616 0.24504519 1
C C4 1 0.53372076 0.12329039 0.24557036 1
C C5 1 0.77831009 0.47385701 0.38347296 1
C C6 1 0.22232599 0.87478453 -0.12599311 1
C C7 1 0.65145609 0.49424368 0.11152503 1
C C8 1 0.10550940 0.50358126 1.00862757 1
C C9 1 0.42904862 0.52066387 0.64037349 1
| -154.28347 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03010311
_cell_length_b 2.47342000
_cell_length_c 8.68811588
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.84777490
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 122.63483862
_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 0.51570056 0.00000000 0.18526918 1.0
C C1 1 0.39869145 0.00000000 0.32286986 1.0
C C2 1 0.55023868 0.50000000 0.57971441 1.0
C C3 1 0.48429944 0.00000000 0.81473082 1.0
C C4 1 0.84505692 0.00000000 0.81420566 1.0
C C5 1 0.60130855 0.00000000 0.67713014 1.0
C C6 1 0.15494308 0.00000000 0.18579434 1.0
C C7 1 0.72660294 0.00000000 0.94825099 1.0
C C8 1 0.77339706 0.50000000 0.05174901 1.0
C C9 1 0.44976132 0.50000000 0.42028559 1.0
C C10 1 0.01570056 0.50000000 0.18526918 1.0
C C11 1 0.89869145 0.50000000 0.32286986 1.0
C C12 1 0.05023868 0.00000000 0.57971441 1.0
C C13 1 0.98429944 0.50000000 0.81473082 1.0
C C14 1 0.34505692 0.50000000 0.81420566 1.0
C C15 1 0.10130855 0.50000000 0.67713014 1.0
C C16 1 0.65494308 0.50000000 0.18579434 1.0
C C17 1 0.22660294 0.50000000 0.94825099 1.0
C C18 1 0.27339706 0.00000000 0.05174901 1.0
C C19 1 0.94976132 0.00000000 0.42028559 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.86238937,
0.15306663,
0.87450684
],
[
0.97872591,
0.52468554,
0.73690615
],
[
0.3285366700000001,
0.47843563,
0.48006161
],
[
0.89379049,
0.84508616,
0.24504519
],
[
0.53372076,
0.12329039,
0.24557036
],
[
0.77831009,
0.47385701,
0.38347296
],
[
0.22232599,
0.87478453,
0.87400689
],
[
0.65145609,
0.49424368,
0.11152503
],
[
0.1055094,
0.50358126,
0.008627570000000029
],
[
0.42904862,
0.52066387,
0.64037349
]
] |
[
[
2.445944606742873,
0,
-0.3676431383086754
],
[
-1.2150825598623163,
3.0140823406236317,
0.2598561953450629
],
[
0,
0,
8.31729
]
] |
[
true,
true,
true
] |
C-9592-5537-59
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45939000
_cell_length_b 4.54314000
_cell_length_c 6.68252000
_cell_angle_alpha 105.86104000
_cell_angle_beta 89.99764000
_cell_angle_gamma 105.74495000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.90664808
_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 1.00513200 0.45410495 0.72452515 1
C C1 1 0.82884419 0.10280905 0.70330426 1
C C2 1 0.72064145 -0.10913967 0.24898389 1
C C3 1 0.29595220 0.04154804 0.36855268 1
C C4 1 0.48271861 0.41757285 0.40897790 1
C C5 1 0.05838310 0.56793075 0.53689696 1
C C6 1 0.83530851 0.11494862 0.92855446 1
C C7 1 0.53609474 0.52119448 0.21352786 1
C C8 1 0.70432591 0.85168027 1.01218074 1
C C9 1 0.24771778 -0.05756344 0.57765608 1
C C10 1 -0.01148063 0.42657361 0.07658902 1
C C11 1 1.10157735 0.64608840 0.94069091 1
| -154.244536 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74535733
_cell_length_b 2.45939000
_cell_length_c 6.68252000
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.49597206
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 137.81333300
_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 0.55102705 0.00000000 0.27547485 1.0
C C1 1 0.72667500 0.00000000 0.29669574 1.0
C C2 1 0.33264936 0.50000000 0.75101611 1.0
C C3 1 0.75730550 0.50000000 0.63144732 1.0
C C4 1 0.56929310 0.50000000 0.59102210 1.0
C C5 1 0.49411415 0.00000000 0.46310304 1.0
C C6 1 0.72060521 0.00000000 0.07144554 1.0
C C7 1 0.51748228 0.50000000 0.78647214 1.0
C C8 1 0.35223939 0.50000000 0.98781926 1.0
C C9 1 0.30686124 0.00000000 0.42234392 1.0
C C10 1 0.56479272 0.00000000 0.92341098 1.0
C C11 1 0.45503532 0.00000000 0.05930909 1.0
C C12 1 0.05102705 0.50000000 0.27547485 1.0
C C13 1 0.22667500 0.50000000 0.29669574 1.0
C C14 1 0.83264936 0.00000000 0.75101611 1.0
C C15 1 0.25730550 0.00000000 0.63144732 1.0
C C16 1 0.06929310 0.00000000 0.59102210 1.0
C C17 1 0.99411415 0.50000000 0.46310304 1.0
C C18 1 0.22060521 0.50000000 0.07144554 1.0
C C19 1 0.01748228 0.00000000 0.78647214 1.0
C C20 1 0.85223939 0.00000000 0.98781926 1.0
C C21 1 0.80686124 0.50000000 0.42234392 1.0
C C22 1 0.06479272 0.50000000 0.92341098 1.0
C C23 1 0.95503532 0.50000000 0.05930909 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.005131999999999914,
0.45410495,
0.72452515
],
[
0.82884419,
0.10280905,
0.70330426
],
[
0.72064145,
0.89086033,
0.24898389
],
[
0.2959522,
0.04154804,
0.36855268
],
[
0.48271861,
0.41757285,
0.4089779
],
[
0.0583831,
0.56793075,
0.53689696
],
[
0.83530851,
0.11494862,
0.92855446
],
[
0.53609474,
0.52119448,
0.21352786
],
[
0.70432591,
0.85168027,
0.012180740000000023
],
[
0.24771778,
0.94243656,
0.57765608
],
[
0.98851937,
0.42657361,
0.07658902
],
[
0.1015773499999999,
0.6460884,
0.94069091
]
] |
[
[
2.459389997913703,
0,
0.00010130170926509107
],
[
-1.232755423406776,
4.192696778564261,
-1.241663742193535
],
[
0,
0,
6.68252
]
] |
[
true,
true,
true
] |
C-13649-661-10
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44598000
_cell_length_b 4.16683000
_cell_length_c 8.52931000
_cell_angle_alpha 81.24061000
_cell_angle_beta 81.72826000
_cell_angle_gamma 90.00995000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.00119582
_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 1.04182308 1.01791420 0.54148444 1
C C1 1 0.45120546 0.28770874 0.72945360 1
C C2 1 0.28897428 0.18515796 0.05317525 1
C C3 1 0.79244278 0.34367802 1.04647435 1
C C4 1 -0.03778749 0.10718807 0.70587878 1
C C5 1 -0.08943779 0.74962977 0.81055291 1
C C6 1 0.43257776 0.58438109 0.76822801 1
C C7 1 0.27941253 0.82746113 0.07273446 1
C C8 1 0.64946800 0.81639465 0.32798444 1
C C9 1 0.18896455 0.77832650 0.25222421 1
C C10 1 0.81358861 0.69838834 0.00262251 1
C C11 1 0.57515271 -0.05240368 0.47425686 1
| -154.200877 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.88115895
_cell_length_b 2.44598000
_cell_length_c 4.16683000
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.85366685
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 170.00241713
_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 0.54182308 0.50000000 0.01791420 1.0
C C1 1 0.44783850 0.00000000 0.28770874 1.0
C C2 1 0.78597767 0.50000000 0.18515796 1.0
C C3 1 0.78932812 0.00000000 0.34367802 1.0
C C4 1 0.45962591 0.50000000 0.10718807 1.0
C C5 1 0.40728885 0.50000000 0.74962977 1.0
C C6 1 0.42845130 0.00000000 0.58438109 1.0
C C7 1 0.77619807 0.50000000 0.82746113 1.0
C C8 1 0.64857308 0.00000000 0.81639465 1.0
C C9 1 0.68645319 0.50000000 0.77832650 1.0
C C10 1 0.81125404 0.00000000 0.69838834 1.0
C C11 1 0.57543687 0.00000000 0.94759632 1.0
C C12 1 0.04182308 0.00000000 0.01791420 1.0
C C13 1 0.94783850 0.50000000 0.28770874 1.0
C C14 1 0.28597767 0.00000000 0.18515796 1.0
C C15 1 0.28932812 0.50000000 0.34367802 1.0
C C16 1 0.95962591 0.00000000 0.10718807 1.0
C C17 1 0.90728885 0.00000000 0.74962977 1.0
C C18 1 0.92845129 0.50000000 0.58438109 1.0
C C19 1 0.27619807 0.00000000 0.82746113 1.0
C C20 1 0.14857308 0.50000000 0.81639465 1.0
C C21 1 0.18645319 0.00000000 0.77832650 1.0
C C22 1 0.31125404 0.50000000 0.69838834 1.0
C C23 1 0.07543687 0.50000000 0.94759632 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.0418230799999999,
0.017914200000000102,
0.54148444
],
[
0.45120546,
0.28770874,
0.7294536
],
[
0.28897428,
0.18515796,
0.05317525
],
[
0.79244278,
0.34367802,
0.04647435
],
[
0.96221251,
0.10718807,
0.70587878
],
[
0.91056221,
0.74962977,
0.81055291
],
[
0.43257776,
0.58438109,
0.76822801
],
[
0.27941253,
0.82746113,
0.07273446
],
[
0.649468,
0.81639465,
0.32798444
],
[
0.18896455,
0.7783265,
0.25222421
],
[
0.81358861,
0.69838834,
0.00262251
],
[
0.57515271,
0.94759632,
0.47425686
]
] |
[
[
2.420534150903529,
0,
0.35189854320490016
],
[
-0.09298203231543974,
4.117180639269302,
0.6345472198288403
],
[
0,
0,
8.52931
]
] |
[
true,
true,
true
] |
C-106848-5207-16
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32011000
_cell_length_b 3.32400000
_cell_length_c 5.44206000
_cell_angle_alpha 52.87146000
_cell_angle_beta 86.22177000
_cell_angle_gamma 83.32004000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.55812783
_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 0.01168070 0.73852727 0.84620621 1
C C1 1 0.40710685 0.32559451 0.36303449 1
C C2 1 0.65828289 0.09170620 0.84635421 1
C C3 1 0.28468572 0.17760751 0.67954405 1
C C4 1 0.76284113 -0.02964887 0.36323331 1
C C5 1 0.03364451 0.41105227 0.19609622 1
C C6 1 0.92953428 0.53233474 0.67914642 1
C C7 1 0.68080412 0.76405597 0.19606720 1
| -154.190014 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96382978
_cell_length_b 4.41640201
_cell_length_c 4.33904046
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.59393174
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 95.11649655
_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 0.01098191 0.67642019 0.17494500 1.0
C C1 1 0.76132107 0.82218551 0.65811673 1.0
C C2 1 0.51098190 0.82357981 0.17494500 1.0
C C3 1 0.73867893 0.67781449 0.34188327 1.0
C C4 1 0.76132107 0.17781449 0.65811673 1.0
C C5 1 0.98901809 0.67642019 0.82505500 1.0
C C6 1 0.73867893 0.32218551 0.34188327 1.0
C C7 1 0.48901809 0.82357981 0.82505500 1.0
C C8 1 0.51098190 0.17642019 0.17494500 1.0
C C9 1 0.26132107 0.32218551 0.65811673 1.0
C C10 1 0.01098190 0.32357981 0.17494500 1.0
C C11 1 0.23867893 0.17781449 0.34188327 1.0
C C12 1 0.26132107 0.67781449 0.65811673 1.0
C C13 1 0.48901809 0.17642019 0.82505500 1.0
C C14 1 0.23867893 0.82218551 0.34188327 1.0
C C15 1 0.98901810 0.32357981 0.82505500 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.0116807,
0.73852727,
0.84620621
],
[
0.40710685,
0.32559451,
0.36303449
],
[
0.65828289,
0.0917062,
0.84635421
],
[
0.28468572,
0.17760751,
0.67954405
],
[
0.76284113,
0.97035113,
0.36323331
],
[
0.03364451,
0.41105227,
0.19609622
],
[
0.92953428,
0.53233474,
0.67914642
],
[
0.68080412,
0.76405597,
0.1960672
]
] |
[
[
3.3128939984774837,
0,
0.2187778941115229
],
[
0.2550028620834492,
2.637873008676237,
2.0063836947170968
],
[
0,
0,
5.44206
]
] |
[
true,
true,
true
] |
C-189738-7344-30
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42923000
_cell_length_b 3.69707000
_cell_length_c 5.90468000
_cell_angle_alpha 84.20840000
_cell_angle_beta 109.60033000
_cell_angle_gamma 116.75026000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.53161778
_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 0.70736336 0.19073441 0.55968924 1
C C1 1 0.37434994 -0.03154200 0.33812302 1
C C2 1 0.70739565 0.52411167 0.89303732 1
C C3 1 0.70737735 0.85743147 0.22634729 1
C C4 1 0.37436824 0.63513820 0.00481304 1
C C5 1 0.37438222 0.30183526 0.67147110 1
| -154.438297 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42498608
_cell_length_b 4.20547902
_cell_length_c 2.99494104
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.39711639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.71193924
_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 0.83349401 0.00000000 1.0
C C1 1 0.50000000 0.66650599 0.00000000 1.0
C C2 1 0.50000000 0.33349401 0.00000000 1.0
C C3 1 0.00000000 0.16650599 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.70736336,
0.19073441,
0.55968924
],
[
0.37434994,
0.968458,
0.33812302
],
[
0.70739565,
0.52411167,
0.89303732
],
[
0.70737735,
0.85743147,
0.22634729
],
[
0.37436824,
0.6351382,
0.00481304
],
[
0.37438222,
0.30183526,
0.6714711
]
] |
[
[
2.2884695325727216,
0,
-0.8149021974362257
],
[
-1.6335666610957844,
3.2955429169887593,
0.37307295659373857
],
[
0,
0,
5.90468
]
] |
[
true,
true,
true
] |
C-176635-5996-13
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40716000
_cell_length_b 3.88737000
_cell_length_c 6.40765000
_cell_angle_alpha 46.29774000
_cell_angle_beta 66.97052000
_cell_angle_gamma 71.14692000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.28669703
_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 0.91156663 0.77550913 0.07604543 1
C C1 1 0.26333928 0.38654629 0.86834685 1
C C2 1 0.25145663 0.79871157 0.36158867 1
C C3 1 0.98199905 0.02598936 0.15108313 1
C C4 1 0.56945896 0.41134833 0.35420675 1
C C5 1 0.33541824 0.63721874 0.94266965 1
C C6 1 0.52359212 0.21855020 0.21929976 1
C C7 1 0.72264368 0.19406888 0.79980633 1
C C8 1 0.99453805 0.61372146 0.65761549 1
C C9 1 0.67787287 1.00146905 0.66446364 1
| -154.194275 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40716000
_cell_length_b 3.88737000
_cell_length_c 4.66368447
_cell_angle_alpha 83.35405513
_cell_angle_beta 74.44628504
_cell_angle_gamma 71.14692000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.28669703
_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 0.78807420 0.63583309 0.06668789 1.0
C C1 1 0.13984685 0.03917166 0.85898931 1.0
C C2 1 0.12796420 0.94457877 0.35223113 1.0
C C3 1 0.86015315 0.96082834 0.14101069 1.0
C C4 1 0.44596653 0.54983360 0.34484921 1.0
C C5 1 0.21192580 0.36416691 0.93331211 1.0
C C6 1 0.40009969 0.22212848 0.20994222 1.0
C C7 1 0.59990031 0.77787152 0.79005778 1.0
C C8 1 0.87203580 0.05542123 0.64776887 1.0
C C9 1 0.55403347 0.45016640 0.65515079 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.91156663,
0.77550913,
0.07604543
],
[
0.26333928,
0.38654629,
0.86834685
],
[
0.25145663,
0.79871157,
0.36158867
],
[
0.98199905,
0.02598936,
0.15108313
],
[
0.56945896,
0.41134833,
0.35420675
],
[
0.33541824,
0.63721874,
0.94266965
],
[
0.52359212,
0.2185502,
0.21929976
],
[
0.72264368,
0.19406888,
0.79980633
],
[
0.99453805,
0.61372146,
0.65761549
],
[
0.67787287,
0.0014690500000000828,
0.66446364
]
] |
[
[
3.1356219253254323,
0,
1.33289699790285
],
[
0.22325973020354578,
2.801452675229988,
2.6858264125248645
],
[
0,
0,
6.40765
]
] |
[
true,
true,
true
] |
C-136247-3248-5
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48822000
_cell_length_b 2.48758000
_cell_length_c 6.57657000
_cell_angle_alpha 100.91173000
_cell_angle_beta 67.75512000
_cell_angle_gamma 120.03645000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61726727
_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 0.78045333 0.98604904 0.76585942 1
C C1 1 0.03129011 0.98616225 0.51545813 1
C C2 1 0.78137728 0.31943038 0.43203923 1
C C3 1 0.78051183 0.65222662 1.09926512 1
C C4 1 0.03129989 0.31898234 0.18201079 1
C C5 1 1.03045306 0.65278957 0.84928022 1
| -154.542444 | 227 | 227 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51664801
_cell_length_b 3.51664801
_cell_length_c 3.51664801
_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 43.48972923
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.75000000 0.25000000 0.25000000 1.0
C C1 1 0.50000000 0.00000000 0.00000000 1.0
C C2 1 0.75000000 0.75000000 0.75000000 1.0
C C3 1 0.50000000 0.50000000 0.50000000 1.0
C C4 1 0.25000000 0.25000000 0.75000000 1.0
C C5 1 0.00000000 0.00000000 0.50000000 1.0
C C6 1 0.25000000 0.75000000 0.25000000 1.0
C C7 1 0.00000000 0.50000000 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.78045333,
0.98604904,
0.76585942
],
[
0.03129011,
0.98616225,
0.51545813
],
[
0.78137728,
0.31943038,
0.43203923
],
[
0.78051183,
0.65222662,
0.0992651200000001
],
[
0.03129989,
0.31898234,
0.18201079
],
[
0.03045305999999992,
0.65278957,
0.84928022
]
] |
[
[
2.3030325760321912,
0,
0.941955265463562
],
[
-1.1526867926037068,
2.1535157092713595,
-0.4708901193255704
],
[
0,
0,
6.57657
]
] |
[
true,
true,
true
] |
C-34649-5321-33
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46609000
_cell_length_b 3.31137000
_cell_length_c 6.68221000
_cell_angle_alpha 73.40150000
_cell_angle_beta 75.91893000
_cell_angle_gamma 76.18333000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.87413118
_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 0.12262096 0.36286061 0.87361634 1
C C1 1 0.54696199 0.63660608 0.87306984 1
C C2 1 0.51731176 0.76049861 0.08619223 1
C C3 1 0.07933267 0.25808872 0.37451099 1
C C4 1 0.94175633 1.03246688 0.08648340 1
C C5 1 0.64465038 0.32060859 0.24570966 1
C C6 1 0.41311871 1.07875589 0.71365493 1
C C7 1 -0.02409478 1.14539291 0.58489211 1
| -154.179876 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62579138
_cell_length_b 12.57911642
_cell_length_c 2.46609000
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.51920173
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 99.75048078
_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 0.13687273 0.30206960 0.84877000 1.0
C C1 1 0.86312727 0.30206960 0.15123000 1.0
C C2 1 0.13687273 0.69793040 0.84877000 1.0
C C3 1 0.50000000 0.55162227 0.50000000 1.0
C C4 1 0.86312727 0.69793040 0.15123000 1.0
C C5 1 0.50000000 0.61602294 0.00000000 1.0
C C6 1 0.50000000 0.38397706 0.00000000 1.0
C C7 1 0.50000000 0.44837773 0.50000000 1.0
C C8 1 0.63687273 0.80206960 0.84877000 1.0
C C9 1 0.36312727 0.80206960 0.15123000 1.0
C C10 1 0.63687273 0.19793040 0.84877000 1.0
C C11 1 0.00000000 0.05162227 0.50000000 1.0
C C12 1 0.36312727 0.19793040 0.15123000 1.0
C C13 1 0.00000000 0.11602294 0.00000000 1.0
C C14 1 0.00000000 0.88397706 0.00000000 1.0
C C15 1 0.00000000 0.94837773 0.50000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.12262096,
0.36286061,
0.87361634
],
[
0.54696199,
0.63660608,
0.87306984
],
[
0.51731176,
0.76049861,
0.08619223
],
[
0.07933267,
0.25808872,
0.37451099
],
[
0.94175633,
0.03246688000000009,
0.0864834
],
[
0.64465038,
0.32060859,
0.24570966
],
[
0.41311871,
0.07875589000000005,
0.71365493
],
[
0.97590522,
0.14539291,
0.58489211
]
] |
[
[
2.3919900386878283,
0,
0.5999862856084301
],
[
0.5780353882353801,
3.1202964470477945,
0.9459368104627734
],
[
0,
0,
6.68221
]
] |
[
true,
true,
true
] |
C-107774-3668-41
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26931000
_cell_length_b 3.70052000
_cell_length_c 4.28281000
_cell_angle_alpha 97.20094000
_cell_angle_beta 121.19400000
_cell_angle_gamma 103.68785000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.67607939
_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 0.62170579 0.36616861 0.57267976 1
C C1 1 0.63177999 0.96755973 0.50170368 1
C C2 1 -0.03289686 -0.07839763 0.16220577 1
C C3 1 0.26637488 0.82033380 0.80110033 1
C C4 1 0.59948255 0.87960394 0.13280516 1
C C5 1 0.24482777 0.33780688 0.36121796 1
C C6 1 0.23580847 0.73718583 0.43314379 1
C C7 1 0.89969991 0.78192244 0.77232205 1
| -154.084943 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70052000
_cell_length_b 4.19867439
_cell_length_c 4.26931000
_cell_angle_alpha 60.75749323
_cell_angle_beta 76.31215000
_cell_angle_gamma 68.37844015
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.67607939
_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 0.01418087 0.39426910 0.91729189 1.0
C C1 1 0.61557198 0.46524518 0.83624161 1.0
C C2 1 0.56961463 0.80474309 0.16142055 1.0
C C3 1 0.46834606 0.16584853 0.50104337 1.0
C C4 1 0.53165394 0.83415147 0.49895663 1.0
C C5 1 0.98581913 0.60573090 0.08270811 1.0
C C6 1 0.38442802 0.53475482 0.16375839 1.0
C C7 1 0.43038537 0.19525691 0.83857945 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.62170579,
0.36616861,
0.57267976
],
[
0.63177999,
0.96755973,
0.50170368
],
[
0.96710314,
0.92160237,
0.16220577
],
[
0.26637488,
0.8203338,
0.80110033
],
[
0.59948255,
0.87960394,
0.13280516
],
[
0.24482777,
0.33780688,
0.36121796
],
[
0.23580847,
0.73718583,
0.43314379
],
[
0.89969991,
0.78192244,
0.77232205
]
] |
[
[
3.652046769606116,
0,
-2.2112354620685544
],
[
-1.304521107304665,
3.431750043898308,
-0.4638583697644925
],
[
0,
0,
4.28281
]
] |
[
true,
true,
true
] |
C-170888-2365-9
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48455000
_cell_length_b 4.67879000
_cell_length_c 4.08721000
_cell_angle_alpha 83.30655000
_cell_angle_beta 89.99693000
_cell_angle_gamma 74.53402000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.45604180
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.21102363 -0.08480357 -0.11378463 1
C C1 1 0.26879568 0.80115094 0.24197121 1
C C2 1 0.72455132 0.88715647 0.41274167 1
C C3 1 0.78408289 0.77074345 0.76840801 1
C C4 1 0.44157849 0.45929989 0.17484610 1
C C5 1 -0.05718825 0.45652274 0.94911640 1
C C6 1 0.05246479 0.22959246 0.70722278 1
C C7 1 0.55322754 0.22801992 0.48076607 1
| -154.368085 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01873875
_cell_length_b 2.48455000
_cell_length_c 4.08721000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.94529280
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.91214916
_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 0.21347037 0.00000000 0.05890368 1.0
C C1 1 0.27049311 0.00000000 0.41465952 1.0
C C2 1 0.22950689 0.50000000 0.58534048 1.0
C C3 1 0.28652963 0.50000000 0.94109632 1.0
C C4 1 0.44141864 0.00000000 0.34753441 1.0
C C5 1 0.44280721 0.50000000 0.12180471 1.0
C C6 1 0.55719279 0.50000000 0.87819529 1.0
C C7 1 0.55858136 0.00000000 0.65246559 1.0
C C8 1 0.71347037 0.50000000 0.05890368 1.0
C C9 1 0.77049311 0.50000000 0.41465952 1.0
C C10 1 0.72950689 0.00000000 0.58534048 1.0
C C11 1 0.78652963 0.00000000 0.94109632 1.0
C C12 1 0.94141864 0.50000000 0.34753441 1.0
C C13 1 0.94280721 0.00000000 0.12180471 1.0
C C14 1 0.05719279 0.00000000 0.87819529 1.0
C C15 1 0.05858136 0.50000000 0.65246559 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.2110236299999999,
0.91519643,
0.88621537
],
[
0.26879568,
0.80115094,
0.24197121
],
[
0.72455132,
0.88715647,
0.41274167
],
[
0.78408289,
0.77074345,
0.76840801
],
[
0.44157849,
0.45929989,
0.1748461
],
[
0.94281175,
0.45652274,
0.9491164
],
[
0.05246479,
0.22959246,
0.70722278
],
[
0.55322754,
0.22801992,
0.48076607
]
] |
[
[
2.4845499964334423,
0,
0.0001331261841823827
],
[
1.247645757141297,
4.4762766846442625,
0.5453466524124763
],
[
0,
0,
4.08721
]
] |
[
true,
true,
true
] |
C-92154-4888-32
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45422000
_cell_length_b 5.63830000
_cell_length_c 4.13878000
_cell_angle_alpha 52.98936000
_cell_angle_beta 90.02830000
_cell_angle_gamma 77.63080000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.05120767
_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 0.48769785 0.88434814 0.22452307 1
C C1 1 0.76763699 0.33237623 0.41335061 1
C C2 1 0.93442263 -0.00741930 0.63067771 1
C C3 1 1.02070142 0.81999422 0.09600244 1
C C4 1 0.19445709 0.48014747 0.31450692 1
C C5 1 0.46400482 0.93058774 0.49969546 1
| -154.146226 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80047626
_cell_length_b 2.45422000
_cell_length_c 4.13878000
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.73607435
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 88.10315584
_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 0.48815348 0.50000000 0.33929400 1.0
C C1 1 0.21216753 0.50000000 0.97614964 1.0
C C2 1 0.54226977 0.00000000 0.85368120 1.0
C C3 1 0.45773023 0.00000000 0.14631880 1.0
C C4 1 0.28783247 0.00000000 0.02385036 1.0
C C5 1 0.51184652 0.50000000 0.66070600 1.0
C C6 1 0.98815348 0.00000000 0.33929400 1.0
C C7 1 0.71216753 0.00000000 0.97614964 1.0
C C8 1 0.04226977 0.50000000 0.85368120 1.0
C C9 1 0.95773024 0.50000000 0.14631880 1.0
C C10 1 0.78783247 0.50000000 0.02385036 1.0
C C11 1 0.01184652 0.00000000 0.66070600 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.48769785,
0.88434814,
0.22452307
],
[
0.76763699,
0.33237623,
0.41335061
],
[
0.93442263,
0.9925807,
0.63067771
],
[
0.02070141999999997,
0.81999422,
0.09600244
],
[
0.19445709,
0.48014747,
0.31450692
],
[
0.46400482,
0.93058774,
0.49969546
]
] |
[
[
2.4542197006280593,
0,
-0.0012122083644934654
],
[
1.209458356925124,
4.336826414082886,
3.3940497973625794
],
[
0,
0,
4.13878
]
] |
[
true,
true,
true
] |
C-126143-7642-30
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47292000
_cell_length_b 5.58944000
_cell_length_c 7.05490000
_cell_angle_alpha 116.72940000
_cell_angle_beta 71.74514000
_cell_angle_gamma 109.97236000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 80.36267888
_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 -0.03768843 0.76091168 0.26223986 1
C C1 1 0.78047492 0.12665985 0.20962163 1
C C2 1 0.37736701 0.85817989 0.90456598 1
C C3 1 -0.08779028 0.21955642 0.69750898 1
C C4 1 0.20123780 0.78352497 0.58418349 1
C C5 1 0.86474391 0.71470849 0.78422139 1
C C6 1 0.23646849 0.51243609 0.41518875 1
C C7 1 0.21135175 0.95100729 0.14904531 1
C C8 1 0.13007466 0.28665658 1.05246899 1
C C9 1 0.65678280 0.17741447 0.91563183 1
C C10 1 0.55907103 0.36837473 0.66425887 1
C C11 1 0.35307340 0.57990538 0.21967591 1
C C12 1 0.84577873 0.91568838 0.53515832 1
C C13 1 0.65227370 0.35315486 0.43034239 1
| -154.090516 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47292000
_cell_length_b 5.28343998
_cell_length_c 6.70500542
_cell_angle_alpha 112.69004674
_cell_angle_beta 87.75192351
_cell_angle_gamma 96.12522756
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 80.36267888
_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 0.46363975 0.23908832 0.73776014 1.0
C C1 1 0.86343670 0.87334015 0.79037837 1.0
C C2 1 0.42375310 0.14182011 0.09543402 1.0
C C3 1 0.39016228 0.78044358 0.30249102 1.0
C C4 1 0.00189632 0.21647503 0.41581651 1.0
C C5 1 0.93425681 0.28529151 0.21577861 1.0
C C6 1 0.13922115 0.48756391 0.58481125 1.0
C C7 1 0.40938977 0.04899271 0.85095469 1.0
C C8 1 0.89588707 0.71334342 0.94753101 1.0
C C9 1 0.39500016 0.82258553 0.08436817 1.0
C C10 1 0.85495517 0.63162527 0.33574113 1.0
C C11 1 0.99284393 0.42009462 0.78032409 1.0
C C12 1 0.46524867 0.08431162 0.46484168 1.0
C C13 1 0.72946123 0.64684514 0.56965761 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.96231157,
0.76091168,
0.26223986
],
[
0.78047492,
0.12665985,
0.20962163
],
[
0.37736701,
0.85817989,
0.90456598
],
[
0.91220972,
0.21955642,
0.69750898
],
[
0.2012378,
0.78352497,
0.58418349
],
[
0.86474391,
0.71470849,
0.78422139
],
[
0.23646849,
0.51243609,
0.41518875
],
[
0.21135175,
0.95100729,
0.14904531
],
[
0.13007466,
0.28665658,
0.05246898999999994
],
[
0.6567828,
0.17741447,
0.91563183
],
[
0.55907103,
0.36837473,
0.66425887
],
[
0.3530734,
0.57990538,
0.21967591
],
[
0.84577873,
0.91568838,
0.53515832
],
[
0.6522737,
0.35315486,
0.43034239
]
] |
[
[
2.348464265322693,
0,
0.7746282469045025
],
[
-1.1811119779295047,
4.850422692081118,
-2.514003523731822
],
[
0,
0,
7.0549
]
] |
[
true,
true,
true
] |
C-72726-1363-12
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68807000
_cell_length_b 2.48109000
_cell_length_c 4.22126000
_cell_angle_alpha 90.02065000
_cell_angle_beta 104.87696000
_cell_angle_gamma 70.36645000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00422837
_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 0.39230242 0.79908362 0.40595483 1
C C1 1 -0.00569822 0.99901341 0.48147008 1
C C2 1 0.83806904 0.57700618 0.61254860 1
C C3 1 0.90759471 0.54273825 -0.02241707 1
C C4 1 0.75017415 0.12159412 0.10804546 1
C C5 1 0.35327119 0.31885921 0.18423862 1
| -154.311652 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94729812
_cell_length_b 2.48109000
_cell_length_c 4.22126000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.81092562
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.00847017
_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 0.24037218 0.50000000 0.38914190 1.0
C C1 1 0.93937250 0.00000000 0.31362665 1.0
C C2 1 0.01748887 0.50000000 0.18254813 1.0
C C3 1 0.98251113 0.50000000 0.81745187 1.0
C C4 1 0.06062750 0.00000000 0.68637335 1.0
C C5 1 0.25962782 0.00000000 0.61085810 1.0
C C6 1 0.74037218 0.00000000 0.38914190 1.0
C C7 1 0.43937250 0.50000000 0.31362665 1.0
C C8 1 0.51748887 0.00000000 0.18254813 1.0
C C9 1 0.48251113 0.00000000 0.81745187 1.0
C C10 1 0.56062750 0.50000000 0.68637335 1.0
C C11 1 0.75962782 0.50000000 0.61085810 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.39230242,
0.79908362,
0.40595483
],
[
0.99430178,
0.99901341,
0.48147008
],
[
0.83806904,
0.57700618,
0.6125486
],
[
0.90759471,
0.54273825,
0.97758293
],
[
0.75017415,
0.12159412,
0.10804546
],
[
0.35327119,
0.31885921,
0.18423862
]
] |
[
[
3.5644436822941823,
0,
-0.9468904691954034
],
[
0.8623302787917893,
2.326412104242462,
-0.000894210844607348
],
[
0,
0,
4.22126
]
] |
[
true,
true,
true
] |
C-157691-3994-44
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47761000
_cell_length_b 2.47832000
_cell_length_c 6.31174000
_cell_angle_alpha 78.67376000
_cell_angle_beta 78.67958000
_cell_angle_gamma 59.97983000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.68325017
_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 -0.00827896 0.55041062 0.81198640 1
C C1 1 0.21370957 0.77527852 0.14246053 1
C C2 1 0.13002550 0.69249156 0.39354063 1
C C3 1 0.90865158 0.46899210 0.05907829 1
C C4 1 0.76971955 0.33040921 0.47779933 1
C C5 1 0.68690785 0.24465518 0.72881972 1
| -154.527627 | 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47740979
_cell_length_b 2.47740979
_cell_length_c 18.44224726
_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 98.02574947
_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 0.00000000 0.00000000 0.45869804 1.0
C C1 1 0.00000000 0.00000000 0.23552275 1.0
C C2 1 0.00000000 0.00000000 0.31921612 1.0
C C3 1 0.33333333 0.66666667 0.20796862 1.0
C C4 1 0.33333333 0.66666667 0.34745055 1.0
C C5 1 0.33333333 0.66666667 0.43114391 1.0
C C6 1 0.66666667 0.33333333 0.79203138 1.0
C C7 1 0.66666667 0.33333333 0.56885609 1.0
C C8 1 0.66666667 0.33333333 0.65254945 1.0
C C9 1 0.00000000 0.00000000 0.54130196 1.0
C C10 1 0.00000000 0.00000000 0.68078388 1.0
C C11 1 0.00000000 0.00000000 0.76447725 1.0
C C12 1 0.33333333 0.66666667 0.12536471 1.0
C C13 1 0.33333333 0.66666667 0.90218942 1.0
C C14 1 0.33333333 0.66666667 0.98588279 1.0
C C15 1 0.66666667 0.33333333 0.87463529 1.0
C C16 1 0.66666667 0.33333333 0.01411721 1.0
C C17 1 0.66666667 0.33333333 0.09781058 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.99172104,
0.55041062,
0.8119864
],
[
0.21370957,
0.77527852,
0.14246053
],
[
0.1300255,
0.69249156,
0.39354063
],
[
0.90865158,
0.4689921,
0.05907829
],
[
0.76971955,
0.33040921,
0.47779933
],
[
0.68690785,
0.24465518,
0.72881972
]
] |
[
[
2.4294075072891737,
0,
0.48634398899030673
],
[
1.1670782665772348,
2.1314530378833756,
0.4867302018375348
],
[
0,
0,
6.31174
]
] |
[
true,
true,
true
] |
C-92142-9665-21
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48524000
_cell_length_b 3.85917000
_cell_length_c 6.75865000
_cell_angle_alpha 73.40616000
_cell_angle_beta 100.61497000
_cell_angle_gamma 89.99503000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.96364605
_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 0.88090209 0.43385684 0.57264358 1
C C1 1 0.30477455 0.00965782 0.42225723 1
C C2 1 0.51262745 0.08444472 0.82152408 1
C C3 1 0.60158569 0.72683063 -0.00246206 1
C C4 1 0.38096268 0.21578788 0.57259770 1
C C5 1 0.01234833 0.31721926 0.82134372 1
C C6 1 0.68899965 0.90900326 0.17362102 1
C C7 1 0.18888818 0.14054520 0.17378792 1
C C8 1 0.80491326 0.79032136 0.42227249 1
C C9 1 1.10139602 0.49888472 0.99751263 1
| -154.11295 | 74 | 74 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48524000
_cell_length_b 3.85917000
_cell_length_c 12.71272705
_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 121.92730307
_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 0.50000000 0.35966060 0.53729268 1.0
C C1 1 0.00000000 0.85966060 0.46270732 1.0
C C2 1 0.00000000 0.13468873 0.66173293 1.0
C C3 1 0.00000000 0.86508157 0.75000000 1.0
C C4 1 0.00000000 0.14033940 0.53729268 1.0
C C5 1 0.50000000 0.36531127 0.66173293 1.0
C C6 1 0.50000000 0.63468873 0.33826707 1.0
C C7 1 0.00000000 0.86531127 0.33826707 1.0
C C8 1 0.50000000 0.64033940 0.46270732 1.0
C C9 1 0.50000000 0.63491843 0.75000000 1.0
C C10 1 0.00000000 0.85966060 0.03729268 1.0
C C11 1 0.50000000 0.35966060 0.96270732 1.0
C C12 1 0.50000000 0.63468873 0.16173293 1.0
C C13 1 0.50000000 0.36508157 0.25000000 1.0
C C14 1 0.50000000 0.64033940 0.03729268 1.0
C C15 1 0.00000000 0.86531127 0.16173293 1.0
C C16 1 0.00000000 0.13468873 0.83826707 1.0
C C17 1 0.50000000 0.36531127 0.83826707 1.0
C C18 1 0.00000000 0.14033940 0.96270732 1.0
C C19 1 0.00000000 0.13491843 0.25000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.88090209,
0.43385684,
0.57264358
],
[
0.30477455,
0.00965782,
0.42225723
],
[
0.51262745,
0.08444472,
0.82152408
],
[
0.60158569,
0.72683063,
0.99753794
],
[
0.38096268,
0.21578788,
0.5725977
],
[
0.01234833,
0.31721926,
0.82134372
],
[
0.68899965,
0.90900326,
0.17362102
],
[
0.18888818,
0.1405452,
0.17378792
],
[
0.80491326,
0.79032136,
0.42227249
],
[
0.10139601999999992,
0.49888472,
0.99751263
]
] |
[
[
2.442710718051791,
0,
-0.4578014913856283
],
[
0.2068952338656695,
3.6926567355493365,
1.1021223545985213
],
[
0,
0,
6.75865
]
] |
[
true,
true,
true
] |
C-130501-2246-34
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25802000
_cell_length_b 5.59112000
_cell_length_c 4.59130000
_cell_angle_alpha 103.37164000
_cell_angle_beta 113.24785000
_cell_angle_gamma 56.20320000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.85135683
_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 0.78807856 0.43768016 0.52256265 1
C C1 1 0.34414436 0.90403760 0.52854966 1
C C2 1 0.06001808 0.17078119 0.69924600 1
C C3 1 0.22575147 0.66949414 0.50538413 1
C C4 1 0.93642819 0.67281561 0.67884251 1
C C5 1 0.75241725 0.43730186 0.16339049 1
C C6 1 0.30908678 0.90391401 0.17049561 1
C C7 1 0.03580756 0.17022318 0.99198639 1
C C8 1 0.87120198 0.67227836 0.18807375 1
C C9 1 0.16025626 0.66951948 1.01493371 1
| -154.068426 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25802000
_cell_length_b 4.45939147
_cell_length_c 4.64866299
_cell_angle_alpha 88.57779347
_cell_angle_beta 88.17600413
_cell_angle_gamma 71.08212356
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.85135683
_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 0.33034544 0.17603352 0.23311693 1.0
C C1 1 0.34678168 0.18202053 0.76675949 1.0
C C2 1 0.15870264 0.35271687 0.50001590 1.0
C C3 1 0.01701085 0.15885500 0.00130295 1.0
C C4 1 0.55755067 0.33231338 0.99798148 1.0
C C5 1 0.65321832 0.81797947 0.23324051 1.0
C C6 1 0.66965456 0.82396648 0.76688307 1.0
C C7 1 0.84129736 0.64728313 0.49998410 1.0
C C8 1 0.98298915 0.84114500 0.99869705 1.0
C C9 1 0.44244933 0.66768662 0.00201852 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.78807856,
0.43768016,
0.52256265
],
[
0.34414436,
0.9040376,
0.52854966
],
[
0.06001808,
0.17078119,
0.699246
],
[
0.22575147,
0.66949414,
0.50538413
],
[
0.93642819,
0.67281561,
0.67884251
],
[
0.75241725,
0.43730186,
0.16339049
],
[
0.30908678,
0.90391401,
0.17049561
],
[
0.03580756,
0.17022318,
0.99198639
],
[
0.87120198,
0.67227836,
0.18807375
],
[
0.16025626,
0.66951948,
0.014933709999999989
]
] |
[
[
2.9934883961190293,
0,
-1.2859710504909208
],
[
2.829413105582676,
4.645761177833943,
-1.2930380546944376
],
[
0,
0,
4.5913
]
] |
[
true,
true,
true
] |
C-137397-5627-41
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45919000
_cell_length_b 6.74434000
_cell_length_c 7.08532000
_cell_angle_alpha 63.97833000
_cell_angle_beta 98.13065000
_cell_angle_gamma 86.05335000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 103.40274279
_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 0.89423599 0.09688100 0.14919105 1
C C1 1 0.53540112 0.76825678 0.13549550 1
C C2 1 0.23249067 0.14283200 0.82583276 1
C C3 1 0.72150605 0.61838062 0.88272769 1
C C4 1 0.53124028 0.27540572 0.48121644 1
C C5 1 -0.23775755 0.21230438 0.91006038 1
C C6 1 0.35152256 0.39429629 1.23094931 1
C C7 1 0.53530950 0.04550393 0.47971512 1
C C8 1 0.40742073 0.15829357 0.23522062 1
C C9 1 0.06484808 0.74042264 0.46749633 1
C C10 1 0.08612395 0.90002140 0.56178590 1
C C11 1 0.30434735 0.90582921 0.90818128 1
C C12 1 0.11313059 0.50990168 0.63102308 1
C C13 1 0.68747518 0.46297942 0.78128127 1
C C14 1 0.18475716 0.77002087 0.80068587 1
C C15 1 1.08666818 0.30679535 0.58753386 1
C C16 1 0.76490049 0.53329909 0.12967329 1
C C17 1 0.01684406 0.83299414 0.23467636 1
| -154.175969 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45919000
_cell_length_b 6.74434000
_cell_length_c 7.08532000
_cell_angle_alpha 116.02167000
_cell_angle_beta 98.13065000
_cell_angle_gamma 93.94665000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 103.40274279
_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 0.10576401 0.09688100 0.85080895 1.0
C C1 1 0.46459888 0.76825678 0.86450450 1.0
C C2 1 0.76750933 0.14283200 0.17416724 1.0
C C3 1 0.27849395 0.61838062 0.11727231 1.0
C C4 1 0.46875972 0.27540572 0.51878356 1.0
C C5 1 0.23775755 0.21230438 0.08993962 1.0
C C6 1 0.64847744 0.39429629 0.76905069 1.0
C C7 1 0.46469050 0.04550393 0.52028488 1.0
C C8 1 0.59257927 0.15829357 0.76477938 1.0
C C9 1 0.93515192 0.74042264 0.53250367 1.0
C C10 1 0.91387605 0.90002140 0.43821410 1.0
C C11 1 0.69565265 0.90582921 0.09181872 1.0
C C12 1 0.88686941 0.50990168 0.36897692 1.0
C C13 1 0.31252482 0.46297942 0.21871873 1.0
C C14 1 0.81524284 0.77002087 0.19931413 1.0
C C15 1 0.91333182 0.30679535 0.41246614 1.0
C C16 1 0.23509951 0.53329909 0.87032671 1.0
C C17 1 0.98315594 0.83299414 0.76532364 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 |
[
[
0.89423599,
0.096881,
0.14919105
],
[
0.53540112,
0.76825678,
0.1354955
],
[
0.23249067,
0.142832,
0.82583276
],
[
0.72150605,
0.61838062,
0.88272769
],
[
0.53124028,
0.27540572,
0.48121644
],
[
0.76224245,
0.21230438,
0.91006038
],
[
0.35152256,
0.39429629,
0.23094930999999996
],
[
0.5353095,
0.04550393,
0.47971512
],
[
0.40742073,
0.15829357,
0.23522062
],
[
0.06484808,
0.74042264,
0.46749633
],
[
0.08612395,
0.9000214,
0.5617859
],
[
0.30434735,
0.90582921,
0.90818128
],
[
0.11313059,
0.50990168,
0.63102308
],
[
0.68747518,
0.46297942,
0.78128127
],
[
0.18475716,
0.77002087,
0.80068587
],
[
0.08666817999999998,
0.30679535,
0.58753386
],
[
0.76490049,
0.53329909,
0.12967329
],
[
0.01684406,
0.83299414,
0.23467636
]
] |
[
[
2.4344705710275902,
0,
-0.3478052542739965
],
[
0.891626936927098,
5.994708368705734,
2.9588164889217867
],
[
0,
0,
7.08532
]
] |
[
true,
true,
true
] |
C-130505-1819-18
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42993000
_cell_length_b 3.18139000
_cell_length_c 6.63628000
_cell_angle_alpha 59.14182000
_cell_angle_beta 100.16745000
_cell_angle_gamma 89.57384000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.05574898
_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 0.34641060 0.30203926 0.26587242 1
C C1 1 1.01289828 0.63506875 0.59906818 1
C C2 1 0.56754167 0.41345534 0.71041695 1
C C3 1 0.23439826 0.74700656 1.04402175 1
C C4 1 0.67955401 -0.03151195 0.93226762 1
C C5 1 0.90105399 1.08042586 0.37722119 1
| -154.448701 | 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42691234
_cell_length_b 2.42691234
_cell_length_c 8.43843268
_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 43.04280862
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.16690288 1.0
C C1 1 0.66666667 0.33333333 0.16643045 1.0
C C2 1 0.66666667 0.33333333 0.50023622 1.0
C C3 1 0.33333333 0.66666667 0.49976378 1.0
C C4 1 0.33333333 0.66666667 0.83356955 1.0
C C5 1 0.00000000 0.00000000 0.83309712 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.3464106,
0.30203926,
0.26587242
],
[
0.012898279999999929,
0.63506875,
0.59906818
],
[
0.56754167,
0.41345534,
0.71041695
],
[
0.23439826,
0.74700656,
0.04402174999999997
],
[
0.67955401,
0.96848805,
0.93226762
],
[
0.90105399,
0.08042586000000007,
0.37722119
]
] |
[
[
2.3917705051770666,
0,
-0.4289448163400987
],
[
0.3166871509162498,
2.712607391797163,
1.631782068326509
],
[
0,
0,
6.63628
]
] |
[
true,
true,
true
] |
C-40106-2927-39
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45032000
_cell_length_b 5.45064000
_cell_length_c 5.45024000
_cell_angle_alpha 126.55236000
_cell_angle_beta 90.00556000
_cell_angle_gamma 89.99882000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.47506225
_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 0.63594346 0.19372815 0.14547435 1
C C1 1 0.63590960 0.66172141 0.61359392 1
C C2 1 0.63583900 1.00532677 0.80196277 1
C C3 1 0.63590608 0.53009761 0.27735610 1
C C4 1 1.13597156 1.17885893 0.30226326 1
C C5 1 0.13593118 0.62399611 0.18277792 1
C C6 1 0.13593207 0.50474861 0.62812915 1
C C7 1 0.13575311 0.95832140 0.37361181 1
C C8 1 0.13577585 0.10165091 0.70523536 1
C C9 1 0.13578538 0.43313140 0.84841637 1
| -154.21764 | 38 | 38 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90202075
_cell_length_b 9.73649719
_cell_length_c 2.45032000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 116.95012566
_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 0.76594021 0.57221206 0.50000000 1.0
C C1 1 0.23405979 0.57221206 0.50000000 1.0
C C2 1 0.50000000 0.49465697 0.50000000 1.0
C C3 1 0.00000000 0.46996821 0.50000000 1.0
C C4 1 0.33690006 0.15804113 0.00000000 1.0
C C5 1 0.00000000 0.37572987 0.00000000 1.0
C C6 1 0.66309994 0.15804113 0.00000000 1.0
C C7 1 0.26230557 0.30398417 0.00000000 1.0
C C8 1 0.50000000 0.39813119 0.00000000 1.0
C C9 1 0.73769443 0.30398417 0.00000000 1.0
C C10 1 0.26594021 0.07221206 0.50000000 1.0
C C11 1 0.73405979 0.07221206 0.50000000 1.0
C C12 1 0.00000000 0.99465697 0.50000000 1.0
C C13 1 0.50000000 0.96996821 0.50000000 1.0
C C14 1 0.83690006 0.65804113 0.00000000 1.0
C C15 1 0.50000000 0.87572987 0.00000000 1.0
C C16 1 0.16309994 0.65804113 0.00000000 1.0
C C17 1 0.76230557 0.80398417 0.00000000 1.0
C C18 1 0.00000000 0.89813119 0.00000000 1.0
C C19 1 0.23769443 0.80398417 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.63594346,
0.19372815,
0.14547435
],
[
0.6359096,
0.66172141,
0.61359392
],
[
0.635839,
0.005326769999999925,
0.80196277
],
[
0.63590608,
0.53009761,
0.2773561
],
[
0.13597156,
0.17885893000000008,
0.30226326
],
[
0.13593118,
0.62399611,
0.18277792
],
[
0.13593207,
0.50474861,
0.62812915
],
[
0.13575311,
0.9583214,
0.37361181
],
[
0.13577585,
0.10165091,
0.70523536
],
[
0.13578538,
0.4331314,
0.84841637
]
] |
[
[
2.4503199884628875,
0,
-0.00023777980323139205
],
[
-0.00020275379454076314,
4.378569658273595,
-3.246167604443238
],
[
0,
0,
5.45024
]
] |
[
true,
true,
true
] |
C-193952-2283-36
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60427000
_cell_length_b 4.87266000
_cell_length_c 5.43544000
_cell_angle_alpha 85.49507000
_cell_angle_beta 68.66432000
_cell_angle_gamma 76.56795000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 86.48285399
_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 0.06874548 0.80665681 0.16301900 1
C C1 1 0.73595094 0.82794038 0.47128312 1
C C2 1 0.93046460 0.38343458 0.65416374 1
C C3 1 0.93905475 0.61506260 0.03585681 1
C C4 1 0.10965802 0.60280278 0.74517240 1
C C5 1 0.36664410 -0.04481022 0.41034933 1
C C6 1 0.98207384 0.88798891 0.62863996 1
C C7 1 0.91258299 0.12152336 0.81140697 1
C C8 1 0.23555158 0.27081061 0.37159100 1
C C9 1 0.46407189 0.72210078 0.19894076 1
C C10 1 0.54480426 0.43954369 0.34358389 1
C C11 1 -0.00895958 0.33023435 0.17620523 1
C C12 1 1.01490392 0.08560421 0.02832940 1
C C13 1 0.57402809 0.54544985 0.58782879 1
| -154.100946 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60427000
_cell_length_b 4.87266000
_cell_length_c 5.31782667
_cell_angle_alpha 85.57472728
_cell_angle_beta 72.18809684
_cell_angle_gamma 76.56795000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 86.48285399
_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 0.76823552 0.19334319 0.16301900 1.0
C C1 1 0.79276594 0.17205962 0.47128312 1.0
C C2 1 0.41537166 0.61656542 0.65416374 1.0
C C3 1 0.02508844 0.38493740 0.03585681 1.0
C C4 1 0.14516958 0.39719722 0.74517240 1.0
C C5 1 0.22300657 0.04481022 0.41034933 1.0
C C6 1 0.38928620 0.11201109 0.62863996 1.0
C C7 1 0.27601004 0.87847664 0.81140697 1.0
C C8 1 0.39285742 0.72918939 0.37159100 1.0
C C9 1 0.33698735 0.27789922 0.19894076 1.0
C C10 1 0.11161185 0.56045631 0.34358389 1.0
C C11 1 0.83275435 0.66976565 0.17620523 1.0
C C12 1 0.95676668 0.91439579 0.02832940 1.0
C C13 1 0.83814312 0.45455015 0.58782879 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.06874548,
0.80665681,
0.163019
],
[
0.73595094,
0.82794038,
0.47128312
],
[
0.9304646,
0.38343458,
0.65416374
],
[
0.93905475,
0.6150626,
0.03585681
],
[
0.10965802,
0.60280278,
0.7451724
],
[
0.3666441,
0.95518978,
0.41034933
],
[
0.98207384,
0.88798891,
0.62863996
],
[
0.91258299,
0.12152336,
0.81140697
],
[
0.23555158,
0.27081061,
0.371591
],
[
0.46407189,
0.72210078,
0.19894076
],
[
0.54480426,
0.43954369,
0.34358389
],
[
0.99104042,
0.33023435,
0.17620523
],
[
0.01490392000000007,
0.08560421,
0.0283294
],
[
0.57402809,
0.54544985,
0.58782879
]
] |
[
[
3.357250772540708,
0,
1.311346439036924
],
[
1.0656694080926574,
4.739270798237842,
0.3827224702385324
],
[
0,
0,
5.43544
]
] |
[
true,
true,
true
] |
C-193944-7687-5
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47223000
_cell_length_b 3.23127000
_cell_length_c 5.74641000
_cell_angle_alpha 79.99133000
_cell_angle_beta 64.50526000
_cell_angle_gamma 67.50750000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.28060973
_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 0.47708319 0.33863421 0.96753851 1
C C1 1 -0.12402119 0.98033363 0.74875321 1
C C2 1 0.78824907 -0.02656718 0.33963872 1
C C3 1 0.83857864 0.61521198 -0.03174229 1
C C4 1 0.52933015 0.97982099 0.59587495 1
C C5 1 0.44141814 0.97298146 0.18667110 1
| -154.258689 | 65 | 65 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47223000
_cell_length_b 5.97093211
_cell_length_c 5.18685233
_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 76.56581145
_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 0.18060379 0.00000000 1.0
C C1 1 0.50000000 0.50000000 0.78085510 1.0
C C2 1 0.00000000 0.50000000 0.37174061 1.0
C C3 1 0.50000000 0.31939621 0.00000000 1.0
C C4 1 0.00000000 0.50000000 0.62825939 1.0
C C5 1 0.50000000 0.50000000 0.21914490 1.0
C C6 1 0.50000000 0.68060379 0.00000000 1.0
C C7 1 0.00000000 0.00000000 0.78085510 1.0
C C8 1 0.50000000 0.00000000 0.37174061 1.0
C C9 1 0.00000000 0.81939621 0.00000000 1.0
C C10 1 0.50000000 0.00000000 0.62825939 1.0
C C11 1 0.00000000 0.00000000 0.21914490 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.47708319,
0.33863421,
0.96753851
],
[
0.87597881,
0.98033363,
0.74875321
],
[
0.78824907,
0.97343282,
0.33963872
],
[
0.83857864,
0.61521198,
0.96825771
],
[
0.52933015,
0.97982099,
0.59587495
],
[
0.44141814,
0.97298146,
0.1866711
]
] |
[
[
2.231496117522216,
0,
1.064117592366218
],
[
1.1017206457856903,
2.9852870831480094,
0.5615856682103011
],
[
0,
0,
5.74641
]
] |
[
true,
true,
true
] |
C-57131-7379-8
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.61167000
_cell_length_b 2.42894000
_cell_length_c 8.96892000
_cell_angle_alpha 97.42700000
_cell_angle_beta 71.07079000
_cell_angle_gamma 88.99516000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.25937997
_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 0.82297208 0.04430942 0.55195897 1
C C1 1 0.53646061 0.13039732 0.71767795 1
C C2 1 0.40309540 0.67213762 0.79849588 1
C C3 1 0.36660823 0.87867827 0.22398843 1
C C4 1 0.58815285 0.79397925 0.05005452 1
C C5 1 -0.03676869 0.50380309 0.47144747 1
C C6 1 0.23950378 1.41959584 0.30514603 1
C C7 1 1.17446493 -0.24013730 0.97246456 1
| -154.12085 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.80626822
_cell_length_b 2.42894000
_cell_length_c 2.61167000
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.17656213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 106.53515368
_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 0.22999742 0.50000000 0.47012614 1.0
C C1 1 0.14713793 0.50000000 0.34933364 1.0
C C2 1 0.10672896 0.00000000 0.29678636 1.0
C C3 1 0.39327104 0.50000000 0.70321364 1.0
C C4 1 0.48094964 0.50000000 0.73340246 1.0
C C5 1 0.27000258 0.00000000 0.52987386 1.0
C C6 1 0.35286207 0.00000000 0.65066636 1.0
C C7 1 0.01905036 0.00000000 0.26659754 1.0
C C8 1 0.72999742 0.00000000 0.47012614 1.0
C C9 1 0.64713793 0.00000000 0.34933364 1.0
C C10 1 0.60672896 0.50000000 0.29678636 1.0
C C11 1 0.89327104 0.00000000 0.70321364 1.0
C C12 1 0.98094964 0.00000000 0.73340246 1.0
C C13 1 0.77000258 0.50000000 0.52987386 1.0
C C14 1 0.85286207 0.50000000 0.65066636 1.0
C C15 1 0.51905036 0.50000000 0.26659754 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.82297208,
0.04430942,
0.55195897
],
[
0.53646061,
0.13039732,
0.71767795
],
[
0.4030954,
0.67213762,
0.79849588
],
[
0.36660823,
0.87867827,
0.22398843
],
[
0.58815285,
0.79397925,
0.05005452
],
[
0.96323131,
0.50380309,
0.47144747
],
[
0.23950378,
0.41959583999999994,
0.30514603
],
[
0.17446493000000007,
0.7598627,
0.97246456
]
] |
[
[
2.4704311458176442,
0,
0.8472249657995929
],
[
0.15270672761987672,
2.403716263543346,
-0.31397181930364737
],
[
0,
0,
8.96892
]
] |
[
true,
true,
true
] |
C-170342-4227-24
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46566000
_cell_length_b 3.38781000
_cell_length_c 5.26540000
_cell_angle_alpha 88.14917000
_cell_angle_beta 90.02091000
_cell_angle_gamma 68.69623000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.95257135
_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 0.38943732 0.20251146 0.84818795 1
C C1 1 0.20750910 0.56942697 0.04748616 1
C C2 1 0.24374012 0.49787389 0.32223937 1
C C3 1 0.61614368 0.75235107 0.92150954 1
C C4 1 0.79767059 0.38640350 0.72323381 1
C C5 1 0.76347000 0.45894401 0.44842897 1
| -154.164404 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31262502
_cell_length_b 2.46566000
_cell_length_c 5.26540000
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.99480258
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.90516391
_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 0.38664682 0.50000000 0.96333921 1.0
C C1 1 0.20318907 0.50000000 0.16263741 1.0
C C2 1 0.23896561 0.50000000 0.43739062 1.0
C C3 1 0.11335318 0.00000000 0.03666079 1.0
C C4 1 0.29681093 0.00000000 0.83736259 1.0
C C5 1 0.26103439 0.00000000 0.56260938 1.0
C C6 1 0.88664682 0.00000000 0.96333921 1.0
C C7 1 0.70318907 0.00000000 0.16263741 1.0
C C8 1 0.73896561 0.00000000 0.43739062 1.0
C C9 1 0.61335318 0.50000000 0.03666079 1.0
C C10 1 0.79681093 0.50000000 0.83736259 1.0
C C11 1 0.76103439 0.50000000 0.56260938 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.38943732,
0.20251146,
0.84818795
],
[
0.2075091,
0.56942697,
0.04748616
],
[
0.24374012,
0.49787389,
0.32223937
],
[
0.61614368,
0.75235107,
0.92150954
],
[
0.79767059,
0.3864035,
0.72323381
],
[
0.76347,
0.45894401,
0.44842897
]
] |
[
[
2.465659835802708,
0,
-0.0008998385202832549
],
[
1.2308738494234117,
3.154399140763681,
0.10941765696150454
],
[
0,
0,
5.2654
]
] |
[
true,
true,
true
] |
C-189726-6424-36
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51621000
_cell_length_b 4.78243000
_cell_length_c 5.08743000
_cell_angle_alpha 91.15624000
_cell_angle_beta 89.59165000
_cell_angle_gamma 78.72657000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.02282080
_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 0.40987739 0.65892329 0.91678373 1
C C1 1 0.26896674 0.12770918 0.66392063 1
C C2 1 0.33396988 0.37658860 0.50656782 1
C C3 1 0.77365026 0.94679099 0.28957685 1
C C4 1 0.55614366 0.26633791 0.26357203 1
C C5 1 0.76662833 0.11290492 0.83601291 1
C C6 1 0.36897505 0.63285028 0.61919778 1
C C7 1 0.58228414 0.36313448 1.01828870 1
C C8 1 0.30766967 -0.11117126 0.45929470 1
C C9 1 0.84902937 0.83580751 1.00127005 1
| -154.08248 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51621000
_cell_length_b 4.78243000
_cell_length_c 5.08743000
_cell_angle_alpha 91.15624000
_cell_angle_beta 90.40835000
_cell_angle_gamma 101.27343000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.02282080
_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 0.40987739 0.34107671 0.08321627 1.0
C C1 1 0.26896674 0.87229082 0.33607937 1.0
C C2 1 0.33396988 0.62341140 0.49343218 1.0
C C3 1 0.77365026 0.05320901 0.71042315 1.0
C C4 1 0.55614366 0.73366209 0.73642797 1.0
C C5 1 0.76662833 0.88709508 0.16398709 1.0
C C6 1 0.36897505 0.36714972 0.38080222 1.0
C C7 1 0.58228414 0.63686552 0.98171130 1.0
C C8 1 0.30766967 0.11117126 0.54070530 1.0
C C9 1 0.84902937 0.16419249 0.99872995 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.40987739,
0.65892329,
0.91678373
],
[
0.26896674,
0.12770918,
0.66392063
],
[
0.33396988,
0.3765886,
0.50656782
],
[
0.77365026,
0.94679099,
0.28957685
],
[
0.55614366,
0.26633791,
0.26357203
],
[
0.76662833,
0.11290492,
0.83601291
],
[
0.36897505,
0.63285028,
0.61919778
],
[
0.58228414,
0.36313448,
0.018288700000000047
],
[
0.30766967,
0.88882874,
0.4592947
],
[
0.84902937,
0.83580751,
0.0012700500000000225
]
] |
[
[
2.516146094990309,
0,
0.017933007695859673
],
[
0.9356353795037455,
4.689020169968512,
-0.09650381935106757
],
[
0,
0,
5.08743
]
] |
[
true,
true,
true
] |
C-41266-1576-46
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47270000
_cell_length_b 3.23192000
_cell_length_c 6.08386000
_cell_angle_alpha 111.52816000
_cell_angle_beta 101.71007000
_cell_angle_gamma 112.55464000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.27980879
_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 1.11644726 0.77533686 0.21083646 1
C C1 1 0.51274778 0.34942786 0.42937372 1
C C2 1 0.15170697 0.62773524 0.42981418 1
C C3 1 0.20203091 0.35486657 0.80169851 1
C C4 1 0.46305411 0.62209532 0.05770150 1
C C5 1 0.54921005 0.20214646 0.64882453 1
| -154.252664 | 65 | 65 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47270000
_cell_length_b 5.96945146
_cell_length_c 5.18702247
_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 76.56388873
_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 0.00000000 0.78100596 1.0
C C1 1 0.50000000 0.18075347 0.00000000 1.0
C C2 1 0.50000000 0.81924653 0.00000000 1.0
C C3 1 0.00000000 0.00000000 0.37186801 1.0
C C4 1 0.00000000 0.00000000 0.62813199 1.0
C C5 1 0.50000000 0.00000000 0.21899404 1.0
C C6 1 0.00000000 0.50000000 0.78100596 1.0
C C7 1 0.00000000 0.68075347 0.00000000 1.0
C C8 1 0.00000000 0.31924653 0.00000000 1.0
C C9 1 0.50000000 0.50000000 0.37186801 1.0
C C10 1 0.50000000 0.50000000 0.62813199 1.0
C C11 1 0.00000000 0.50000000 0.21899404 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.11644725999999994,
0.77533686,
0.21083646
],
[
0.51274778,
0.34942786,
0.42937372
],
[
0.15170697,
0.62773524,
0.42981418
],
[
0.20203091,
0.35486657,
0.80169851
],
[
0.46305411,
0.62209532,
0.0577015
],
[
0.54921005,
0.20214646,
0.64882453
]
] |
[
[
2.421236077393876,
0,
-0.5018576964900665
],
[
-1.5118203277191065,
2.5986836364194117,
-1.1859804133716878
],
[
0,
0,
6.08386
]
] |
[
true,
true,
true
] |
C-27857-3804-2
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43310000
_cell_length_b 3.27115000
_cell_length_c 9.46277000
_cell_angle_alpha 85.57998000
_cell_angle_beta 92.39257000
_cell_angle_gamma 100.46295000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 104.14913768
_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 0.34407783 0.57840024 0.86999577 1
C C1 1 0.58743993 0.33660873 0.63759829 1
C C2 1 0.66296365 0.02309947 0.26431748 1
C C3 1 0.99389346 0.64694842 0.93156677 1
C C4 1 0.23118596 0.40608399 0.72271236 1
C C5 1 0.17830966 0.48860502 0.41008771 1
C C6 1 1.06306356 0.95701959 0.04553196 1
C C7 1 0.86142640 0.05061383 0.71492868 1
C C8 1 0.78278702 0.20217083 0.96889140 1
C C9 1 0.81188706 0.13074913 0.41075872 1
C C10 1 -0.06846036 0.77405291 0.18696728 1
C C11 1 0.09216267 0.84286562 0.49101161 1
C C12 1 0.45387665 0.20945072 0.49158343 1
C C13 1 0.56580542 0.41531053 0.17912757 1
C C14 1 0.43266008 0.27135152 0.03032361 1
C C15 1 0.71228556 0.89288836 0.85588648 1
C C16 1 -0.04934601 0.69731230 0.63690553 1
C C17 1 0.30187218 0.65742778 0.26366775 1
| -154.152507 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27115000
_cell_length_b 3.43310000
_cell_length_c 9.46277000
_cell_angle_alpha 87.60743000
_cell_angle_beta 85.57998000
_cell_angle_gamma 79.53705000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 104.14913768
_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 0.57840024 0.65592217 0.86999577 1.0
C C1 1 0.33660873 0.41256007 0.63759829 1.0
C C2 1 0.02309947 0.33703635 0.26431748 1.0
C C3 1 0.64694842 0.00610654 0.93156677 1.0
C C4 1 0.40608399 0.76881404 0.72271236 1.0
C C5 1 0.48860502 0.82169034 0.41008771 1.0
C C6 1 0.95701959 0.93693644 0.04553196 1.0
C C7 1 0.05061383 0.13857360 0.71492868 1.0
C C8 1 0.20217083 0.21721298 0.96889140 1.0
C C9 1 0.13074913 0.18811294 0.41075872 1.0
C C10 1 0.77405291 0.06846036 0.18696728 1.0
C C11 1 0.84286562 0.90783733 0.49101161 1.0
C C12 1 0.20945072 0.54612335 0.49158343 1.0
C C13 1 0.41531053 0.43419458 0.17912757 1.0
C C14 1 0.27135152 0.56733992 0.03032361 1.0
C C15 1 0.89288836 0.28771444 0.85588648 1.0
C C16 1 0.69731230 0.04934601 0.63690553 1.0
C C17 1 0.65742778 0.69812782 0.26366775 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 |
[
[
0.34407783,
0.57840024,
0.86999577
],
[
0.58743993,
0.33660873,
0.63759829
],
[
0.66296365,
0.02309947,
0.26431748
],
[
0.99389346,
0.64694842,
0.93156677
],
[
0.23118596,
0.40608399,
0.72271236
],
[
0.17830966,
0.48860502,
0.41008771
],
[
0.06306356000000002,
0.95701959,
0.04553196
],
[
0.8614264,
0.05061383,
0.71492868
],
[
0.78278702,
0.20217083,
0.9688914
],
[
0.81188706,
0.13074913,
0.41075872
],
[
0.93153964,
0.77405291,
0.18696728
],
[
0.09216267,
0.84286562,
0.49101161
],
[
0.45387665,
0.20945072,
0.49158343
],
[
0.56580542,
0.41531053,
0.17912757
],
[
0.43266008,
0.27135152,
0.03032361
],
[
0.71228556,
0.89288836,
0.85588648
],
[
0.95065399,
0.6973123,
0.63690553
],
[
0.30187218,
0.65742778,
0.26366775
]
] |
[
[
3.430107202104355,
0,
-0.1433184987077192
],
[
-0.5840247368242919,
3.2087043329868585,
0.25209905344660855
],
[
0,
0,
9.46277
]
] |
[
true,
true,
true
] |
C-184062-776-18
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45334000
_cell_length_b 6.11561000
_cell_length_c 6.72859000
_cell_angle_alpha 63.22807000
_cell_angle_beta 85.35411000
_cell_angle_gamma 79.70163000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 88.67996646
_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 0.17434091 0.96988069 0.54934599 1
C C1 1 0.65692885 0.32771122 0.25818406 1
C C2 1 0.78143174 0.62752220 0.55502096 1
C C3 1 0.62374788 0.94718295 0.86879155 1
C C4 1 0.65471960 0.90763398 0.10213106 1
C C5 1 0.50935411 0.21469280 0.67953980 1
C C6 1 0.22537001 0.77765340 0.45815983 1
C C7 1 0.78077280 0.50475865 0.80355708 1
C C8 1 1.16107540 0.87778600 0.21166337 1
C C9 1 -0.06717700 0.35163462 0.67938963 1
C C10 1 0.17354424 0.84093957 0.81028930 1
C C11 1 0.62515450 0.13395912 0.49007076 1
C C12 1 0.22508559 0.55737214 -0.09850513 1
C C13 1 0.16302895 0.40930706 0.14824254 1
| -154.248593 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11561000
_cell_length_b 12.01478031
_cell_length_c 2.45334000
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.29837000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C28
_cell_volume 177.36174673
_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 0.08369724 0.43552944 0.82565909 1.0
C C1 1 0.29594681 0.28994847 0.34307115 1.0
C C2 1 0.74417624 0.43836692 0.21856826 1.0
C C3 1 0.22072228 0.59525222 0.37625212 1.0
C C4 1 0.79594681 0.21005153 0.34307115 1.0
C C5 1 0.39360625 0.50000000 0.49064589 1.0
C C6 1 0.84587687 0.38993636 0.77462999 1.0
C C7 1 0.74417624 0.56163308 0.21856826 1.0
C C8 1 0.82276124 0.26668813 0.83892460 1.0
C C9 1 0.53047299 0.50000000 0.06717700 1.0
C C10 1 0.08369724 0.56447056 0.82565909 1.0
C C11 1 0.22072228 0.40474778 0.37625212 1.0
C C12 1 0.84587687 0.61006364 0.77462999 1.0
C C13 1 0.32276124 0.23331187 0.83892460 1.0
C C14 1 0.58369724 0.93552944 0.82565909 1.0
C C15 1 0.79594681 0.78994848 0.34307115 1.0
C C16 1 0.24417624 0.93836692 0.21856826 1.0
C C17 1 0.72072228 0.09525222 0.37625212 1.0
C C18 1 0.29594681 0.71005152 0.34307115 1.0
C C19 1 0.89360625 0.00000000 0.49064589 1.0
C C20 1 0.34587687 0.88993636 0.77462999 1.0
C C21 1 0.24417624 0.06163308 0.21856826 1.0
C C22 1 0.32276124 0.76668813 0.83892460 1.0
C C23 1 0.03047299 0.00000000 0.06717700 1.0
C C24 1 0.58369724 0.06447056 0.82565909 1.0
C C25 1 0.72072228 0.90474778 0.37625212 1.0
C C26 1 0.34587687 0.11006364 0.77462999 1.0
C C27 1 0.82276124 0.73331187 0.83892460 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.17434091,
0.96988069,
0.54934599
],
[
0.65692885,
0.32771122,
0.25818406
],
[
0.78143174,
0.6275222,
0.55502096
],
[
0.62374788,
0.94718295,
0.86879155
],
[
0.6547196,
0.90763398,
0.10213106
],
[
0.50935411,
0.2146928,
0.6795398
],
[
0.22537001,
0.7776534,
0.45815983
],
[
0.7807728,
0.50475865,
0.80355708
],
[
0.1610754000000001,
0.877786,
0.21166337
],
[
0.932823,
0.35163462,
0.67938963
],
[
0.17354424,
0.84093957,
0.8102893
],
[
0.6251545,
0.13395912,
0.49007076
],
[
0.22508559,
0.55737214,
0.9014948700000001
],
[
0.16302895,
0.40930706,
0.14824254
]
] |
[
[
2.445279121846007,
0,
0.19871379384436222
],
[
0.8730575521044777,
5.3898045238376024,
2.754716569382964
],
[
0,
0,
6.72859
]
] |
[
true,
true,
true
] |
C-152560-3717-17
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62792000
_cell_length_b 3.27218000
_cell_length_c 4.23615000
_cell_angle_alpha 84.75236000
_cell_angle_beta 131.59837000
_cell_angle_gamma 104.47122000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.22029409
_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 0.02848778 0.25088472 0.41841978 1
C C1 1 0.14271084 0.19605914 0.15115128 1
C C2 1 0.78210112 0.83526728 0.79012198 1
C C3 1 0.23169534 0.62181009 0.00279811 1
C C4 1 0.59225813 -0.01774376 0.36389496 1
C C5 1 0.34516089 0.56787683 0.73497870 1
| -154.197338 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98047468
_cell_length_b 4.24382782
_cell_length_c 3.62792000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.14280657
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.44059863
_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 0.65849605 0.00000000 1.0
C C1 1 0.10622146 0.81954309 0.38149156 1.0
C C2 1 0.10622146 0.18045691 0.38149156 1.0
C C3 1 0.39377854 0.68045691 0.61850844 1.0
C C4 1 0.39377854 0.31954309 0.61850844 1.0
C C5 1 0.00000000 0.34150395 0.00000000 1.0
C C6 1 0.50000000 0.15849605 0.00000000 1.0
C C7 1 0.60622146 0.31954309 0.38149156 1.0
C C8 1 0.60622146 0.68045691 0.38149156 1.0
C C9 1 0.89377854 0.18045691 0.61850844 1.0
C C10 1 0.89377854 0.81954309 0.61850844 1.0
C C11 1 0.50000000 0.84150395 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.02848778,
0.25088472,
0.41841978
],
[
0.14271084,
0.19605914,
0.15115128
],
[
0.78210112,
0.83526728,
0.79012198
],
[
0.23169534,
0.62181009,
0.00279811
],
[
0.59225813,
0.98225624,
0.36389496
],
[
0.34516089,
0.56787683,
0.7349787
]
] |
[
[
2.713020171349314,
0,
-2.408594004030513
],
[
-0.82775138672358,
3.1515748029400483,
0.2992755513746262
],
[
0,
0,
4.23615
]
] |
[
true,
true,
true
] |
C-176644-8612-38
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00218000
_cell_length_b 3.63568000
_cell_length_c 5.26248000
_cell_angle_alpha 121.69413000
_cell_angle_beta 115.27950000
_cell_angle_gamma 71.44591000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.86318860
_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 0.82330505 0.65835519 0.41173770 1
C C1 1 0.51719756 0.38448430 0.10148140 1
C C2 1 0.82219218 0.03948259 0.41089023 1
C C3 1 0.51838229 1.00348755 1.10249564 1
C C4 1 0.01523052 0.44529102 0.60159228 1
C C5 1 0.32546690 0.59761134 -0.08834225 1
| -154.125709 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00218000
_cell_length_b 3.63568000
_cell_length_c 4.56155944
_cell_angle_alpha 101.00598968
_cell_angle_beta 103.82978450
_cell_angle_gamma 108.55409000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.86318860
_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 0.84694625 0.98180729 0.34487185 1.0
C C1 1 0.15305375 0.01819271 0.65512815 1.0
C C2 1 0.84805912 0.36378216 0.34571932 1.0
C C3 1 0.15194088 0.63621784 0.65428068 1.0
C C4 1 0.65502079 0.57888854 0.15501727 1.0
C C5 1 0.34497921 0.42111146 0.84498273 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.82330505,
0.65835519,
0.4117377
],
[
0.51719756,
0.3844843,
0.1014814
],
[
0.82219218,
0.03948259,
0.41089023
],
[
0.51838229,
0.003487550000000006,
0.10249564000000011
],
[
0.01523052,
0.44529102,
0.60159228
],
[
0.3254669,
0.59761134,
0.91165775
]
] |
[
[
2.7146774248443974,
0,
-1.28203402117112
],
[
0.3773148985113321,
3.070375623972295,
-1.910129853564443
],
[
0,
0,
5.26248
]
] |
[
true,
true,
true
] |
C-73641-9983-31
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50044000
_cell_length_b 4.94164000
_cell_length_c 5.15487000
_cell_angle_alpha 114.73604000
_cell_angle_beta 89.98543000
_cell_angle_gamma 120.43261000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.02322600
_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 0.57082137 -0.11940898 0.29628794 1
C C1 1 0.58221913 0.39208147 0.24149305 1
C C2 1 1.16124095 0.47125012 0.11587201 1
C C3 1 0.99678671 0.30705590 0.78728117 1
C C4 1 0.28186673 0.09104011 0.32240630 1
C C5 1 -0.12245681 0.68730282 0.58132036 1
C C6 1 0.57600842 0.38625807 0.66194291 1
C C7 1 0.58837300 0.89795719 0.60803746 1
| -154.241466 | 10 | 10 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26080892
_cell_length_b 2.50044000
_cell_length_c 4.83896051
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.32744588
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.02323515
_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 0.64719168 0.50000000 0.15587476 1.0
C C1 1 0.21347702 0.00000000 0.21066965 1.0
C C2 1 0.41826671 0.50000000 0.33629069 1.0
C C3 1 0.58173329 0.50000000 0.66370931 1.0
C C4 1 0.83152241 0.00000000 0.12975640 1.0
C C5 1 0.16847759 0.00000000 0.87024360 1.0
C C6 1 0.78652298 0.00000000 0.78933035 1.0
C C7 1 0.35280832 0.50000000 0.84412524 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.57082137,
0.88059102,
0.29628794
],
[
0.58221913,
0.39208147,
0.24149305
],
[
0.16124095000000005,
0.47125012,
0.11587201
],
[
0.99678671,
0.3070559,
0.78728117
],
[
0.28186673,
0.09104011,
0.3224063
],
[
0.87754319,
0.68730282,
0.58132036
],
[
0.57600842,
0.38625807,
0.66194291
],
[
0.588373,
0.89795719,
0.60803746
]
] |
[
[
2.500439919153676,
0,
0.0006358480627540082
],
[
-2.5025364001916257,
3.7257798509072324,
-2.0677722209879916
],
[
0,
0,
5.15487
]
] |
[
true,
true,
true
] |
C-189736-8326-27
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45040000
_cell_length_b 3.92309000
_cell_length_c 6.20503000
_cell_angle_alpha 47.23375000
_cell_angle_beta 78.57396000
_cell_angle_gamma 89.98545000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.16910378
_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 0.49140535 0.32061284 0.18384381 1
C C1 1 0.33945546 0.14656968 0.49145960 1
C C2 1 0.77249004 0.07836760 0.62620351 1
C C3 1 0.02085627 0.19080301 0.12633767 1
C C4 1 0.61735989 0.90422301 0.93394700 1
C C5 1 0.08859419 1.03437175 0.99115241 1
| -154.250428 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79235805
_cell_length_b 2.45040000
_cell_length_c 3.92309000
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.78064328
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 84.33822954
_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 0.56297727 0.00000000 0.66685668 1.0
C C1 1 0.71678517 0.00000000 0.53328405 1.0
C C2 1 0.78321483 0.50000000 0.46671595 1.0
C C3 1 0.53422420 0.50000000 0.85417265 1.0
C C4 1 0.93702273 0.50000000 0.33314332 1.0
C C5 1 0.96577580 0.00000000 0.14582735 1.0
C C6 1 0.06297727 0.50000000 0.66685668 1.0
C C7 1 0.21678517 0.50000000 0.53328405 1.0
C C8 1 0.28321483 0.00000000 0.46671595 1.0
C C9 1 0.03422420 0.00000000 0.85417265 1.0
C C10 1 0.43702273 0.00000000 0.33314332 1.0
C C11 1 0.46577580 0.50000000 0.14582735 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.49140535,
0.32061284,
0.18384381
],
[
0.33945546,
0.14656968,
0.4914596
],
[
0.77249004,
0.0783676,
0.62620351
],
[
0.02085627,
0.19080301,
0.12633767
],
[
0.61735989,
0.90422301,
0.933947
],
[
0.08859419,
0.034371750000000034,
0.99115241
]
] |
[
[
2.401836113774357,
0,
0.48543119241484095
],
[
-0.5373625922942971,
2.8294831692826365,
2.6638133544317704
],
[
0,
0,
6.20503
]
] |
[
true,
true,
true
] |
C-142748-3187-32
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60824000
_cell_length_b 4.94369000
_cell_length_c 4.74674000
_cell_angle_alpha 121.43153000
_cell_angle_beta 105.52267000
_cell_angle_gamma 89.88723000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.61029599
_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 0.63007498 0.37911280 0.40170502 1
C C1 1 -0.08858208 0.40486747 0.95395494 1
C C2 1 0.80934257 0.55173383 0.74708742 1
C C3 1 0.91150769 0.90486002 0.95391141 1
C C4 1 0.62990379 0.87911634 0.40166931 1
C C5 1 0.52661617 0.52538846 0.19469608 1
C C6 1 0.52669681 0.02538600 0.19466277 1
C C7 1 0.80914657 0.05173887 0.74705544 1
| -154.18831 | 65 | 65 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60824000
_cell_length_b 7.69530463
_cell_length_c 2.47184500
_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 49.61289871
_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 0.41037241 0.00000000 1.0
C C1 1 0.00000000 0.68649541 0.50000000 1.0
C C2 1 0.00000000 0.58962759 0.00000000 1.0
C C3 1 0.00000000 0.31350459 0.50000000 1.0
C C4 1 0.50000000 0.91037241 0.00000000 1.0
C C5 1 0.50000000 0.18649541 0.50000000 1.0
C C6 1 0.50000000 0.08962759 0.00000000 1.0
C C7 1 0.50000000 0.81350459 0.50000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.63007498,
0.3791128,
0.40170502
],
[
0.91141792,
0.40486747,
0.95395494
],
[
0.80934257,
0.55173383,
0.74708742
],
[
0.91150769,
0.90486002,
0.95391141
],
[
0.62990379,
0.87911634,
0.40166931
],
[
0.52661617,
0.52538846,
0.19469608
],
[
0.52669681,
0.025386,
0.19466277
],
[
0.80914657,
0.05173887,
0.74705544
]
] |
[
[
2.5131035086123363,
0,
-0.6980162266024792
],
[
-0.7059515591072945,
4.158780486649073,
-2.578031822177702
],
[
0,
0,
4.74674
]
] |
[
true,
true,
true
] |
C-193936-350-11
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48140000
_cell_length_b 3.68917000
_cell_length_c 4.83936000
_cell_angle_alpha 57.41571000
_cell_angle_beta 75.14224000
_cell_angle_gamma 70.31359000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98879965
_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 0.71906606 0.44846887 0.52707166 1
C C1 1 0.49595365 0.68764774 0.73377278 1
C C2 1 0.97603862 0.50561485 0.95554934 1
C C3 1 0.29766782 0.16079071 0.65791692 1
C C4 1 0.17707238 0.03212627 0.03133444 1
C C5 1 0.75530776 0.74471057 0.16216697 1
| -154.309803 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94708077
_cell_length_b 2.48140000
_cell_length_c 4.21900943
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.81116703
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.97761478
_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 0.98378936 0.50000000 0.81754766 1.0
C C1 1 0.26084936 0.00000000 0.61084654 1.0
C C2 1 0.23915064 0.50000000 0.38915346 1.0
C C3 1 0.06220581 0.00000000 0.68670240 1.0
C C4 1 0.43779419 0.50000000 0.31329760 1.0
C C5 1 0.01621064 0.50000000 0.18245234 1.0
C C6 1 0.48378936 0.00000000 0.81754766 1.0
C C7 1 0.76084936 0.50000000 0.61084654 1.0
C C8 1 0.73915064 0.00000000 0.38915346 1.0
C C9 1 0.56220581 0.50000000 0.68670240 1.0
C C10 1 0.93779419 0.00000000 0.31329760 1.0
C C11 1 0.51621064 0.00000000 0.18245234 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.71906606,
0.44846887,
0.52707166
],
[
0.49595365,
0.68764774,
0.73377278
],
[
0.97603862,
0.50561485,
0.95554934
],
[
0.29766782,
0.16079071,
0.65791692
],
[
0.17707238,
0.03212627,
0.03133444
],
[
0.75530776,
0.74471057,
0.16216697
]
] |
[
[
2.398435338763049,
0,
0.6362812945329906
],
[
0.7586978444747337,
3.0144848017672166,
1.9867647695698294
],
[
0,
0,
4.83936
]
] |
[
true,
true,
true
] |
C-193940-9208-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31385000
_cell_length_b 3.39398000
_cell_length_c 5.87019000
_cell_angle_alpha 63.98523000
_cell_angle_beta 80.86115000
_cell_angle_gamma 87.42185000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.55765794
_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 0.84027549 0.34255939 0.34979910 1
C C1 1 0.14737883 0.72366876 0.19515384 1
C C2 1 0.79357183 0.06739166 0.21201646 1
C C3 1 0.06382052 0.70044924 0.77590486 1
C C4 1 0.35223741 0.74369169 0.94334079 1
C C5 1 0.56246433 0.18870088 0.79278362 1
C C6 1 0.93645465 0.15846191 0.62331305 1
C C7 1 0.68898779 0.40344902 0.94956781 1
C C8 1 0.26936686 0.46996954 0.62470413 1
C C9 1 0.48169388 0.67447080 0.34969235 1
| -154.309857 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31385000
_cell_length_b 3.39398000
_cell_length_c 5.33866958
_cell_angle_alpha 98.82777277
_cell_angle_beta 98.39773080
_cell_angle_gamma 92.57815000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.55765794
_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 0.84027549 0.30764151 0.65020090 1.0
C C1 1 0.14737883 0.08117740 0.80484616 1.0
C C2 1 0.79357183 0.72059188 0.78798354 1.0
C C3 1 0.06382052 0.52364590 0.22409514 1.0
C C4 1 0.35223741 0.31296752 0.05665921 1.0
C C5 1 0.56246433 0.01851550 0.20721638 1.0
C C6 1 0.93645465 0.21822504 0.37668695 1.0
C C7 1 0.68898779 0.64698317 0.05043219 1.0
C C8 1 0.26936686 0.90532633 0.37529587 1.0
C C9 1 0.48169388 0.97583685 0.65030765 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.84027549,
0.34255939,
0.3497991
],
[
0.14737883,
0.72366876,
0.19515384
],
[
0.79357183,
0.06739166,
0.21201646
],
[
0.06382052,
0.70044924,
0.77590486
],
[
0.35223741,
0.74369169,
0.94334079
],
[
0.56246433,
0.18870088,
0.79278362
],
[
0.93645465,
0.15846191,
0.62331305
],
[
0.68898779,
0.40344902,
0.94956781
],
[
0.26936686,
0.46996954,
0.62470413
],
[
0.48169388,
0.6744708,
0.34969235
]
] |
[
[
3.271785111643952,
0,
0.5263306999643589
],
[
-0.08484102363882476,
3.048925189840284,
1.488609226044669
],
[
0,
0,
5.87019
]
] |
[
true,
true,
true
] |
C-96665-6528-46
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60185000
_cell_length_b 4.50467000
_cell_length_c 4.19425000
_cell_angle_alpha 105.64497000
_cell_angle_beta 109.94553000
_cell_angle_gamma 114.06951000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 37.09870061
_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 -0.04332468 0.53746946 0.03356292 1
C C1 1 0.28964411 -0.13638192 0.69837238 1
C C2 1 0.75101717 0.20030591 1.07205256 1
C C3 1 0.43286406 0.20176711 0.31711736 1
C C4 1 1.22370290 0.86429730 0.35465041 1
C C5 1 0.89140423 0.53843294 0.68991348 1
| -154.125211 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19425000
_cell_length_b 7.23367602
_cell_length_c 2.60185000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.94553000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 74.20471320
_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 0.17230646 0.66943629 0.53311728 1.0
C C1 1 0.67230646 0.83056371 0.53311728 1.0
C C2 1 0.37937788 0.50000000 0.66462269 1.0
C C3 1 0.62062212 0.50000000 0.33537731 1.0
C C4 1 0.32769354 0.83056371 0.46688272 1.0
C C5 1 0.82769354 0.66943629 0.46688272 1.0
C C6 1 0.67230646 0.16943629 0.53311728 1.0
C C7 1 0.17230646 0.33056371 0.53311728 1.0
C C8 1 0.87937788 0.00000000 0.66462269 1.0
C C9 1 0.12062212 0.00000000 0.33537731 1.0
C C10 1 0.82769354 0.33056371 0.46688272 1.0
C C11 1 0.32769354 0.16943629 0.46688272 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.95667532,
0.53746946,
0.03356292
],
[
0.28964411,
0.86361808,
0.69837238
],
[
0.75101717,
0.20030591,
0.07205255999999993
],
[
0.43286406,
0.20176711,
0.31711736
],
[
0.22370289999999993,
0.8642973,
0.35465041
],
[
0.89140423,
0.53843294,
0.68991348
]
] |
[
[
2.4457841371306372,
0,
-0.8875603512213385
],
[
-2.3952814922408443,
3.616481613520083,
-1.2148000332975175
],
[
0,
0,
4.19425
]
] |
[
true,
true,
true
] |
C-80168-1847-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48201000
_cell_length_b 3.66624000
_cell_length_c 5.57165000
_cell_angle_alpha 70.76326000
_cell_angle_beta 77.11638000
_cell_angle_gamma 89.99610000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.51550100
_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 0.96717545 0.81634307 0.70350979 1
C C1 1 0.59036570 0.43732168 0.46126938 1
C C2 1 1.20263368 0.04953939 0.23701565 1
C C3 1 0.46717674 0.57803471 0.70356044 1
C C4 1 -0.14091557 -0.03403184 0.92782617 1
C C5 1 0.35875998 0.20402627 0.92794576 1
C C6 1 0.09036559 0.19843845 0.46137183 1
C C7 1 0.70287873 0.81072207 0.23693448 1
| -154.244784 | 74 | 74 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48201000
_cell_length_b 3.66624000
_cell_length_c 10.22358812
_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 93.03101584
_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 0.50000000 0.13055838 0.56048930 1.0
C C1 1 0.00000000 0.63055838 0.43951070 1.0
C C2 1 0.50000000 0.13060913 0.32724223 1.0
C C3 1 0.00000000 0.36944162 0.56048930 1.0
C C4 1 0.50000000 0.86939086 0.67275777 1.0
C C5 1 0.00000000 0.63060914 0.67275777 1.0
C C6 1 0.50000000 0.86944162 0.43951070 1.0
C C7 1 0.00000000 0.36939087 0.32724223 1.0
C C8 1 0.00000000 0.63055838 0.06048930 1.0
C C9 1 0.50000000 0.13055838 0.93951070 1.0
C C10 1 0.00000000 0.63060914 0.82724223 1.0
C C11 1 0.50000000 0.86944162 0.06048930 1.0
C C12 1 0.00000000 0.36939086 0.17275777 1.0
C C13 1 0.50000000 0.13060914 0.17275777 1.0
C C14 1 0.00000000 0.36944162 0.93951070 1.0
C C15 1 0.50000000 0.86939086 0.82724223 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.96717545,
0.81634307,
0.70350979
],
[
0.5903657,
0.43732168,
0.46126938
],
[
0.20263367999999993,
0.04953939,
0.23701565
],
[
0.46717674,
0.57803471,
0.70356044
],
[
0.85908443,
0.96596816,
0.92782617
],
[
0.35875998,
0.20402627,
0.92794576
],
[
0.09036559,
0.19843845,
0.46137183
],
[
0.70287873,
0.81072207,
0.23693448
]
] |
[
[
2.4195253441440676,
0,
0.5534173372279996
],
[
-0.27603210227122166,
3.450513255722476,
1.2079239579539802
],
[
0,
0,
5.57165
]
] |
[
true,
true,
true
] |
C-96680-6628-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46401000
_cell_length_b 3.80092000
_cell_length_c 7.88625000
_cell_angle_alpha 68.54305000
_cell_angle_beta 90.02277000
_cell_angle_gamma 71.06658000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.42301016
_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 0.07112943 1.09525974 0.12614058 1
C C1 1 0.65726902 0.92472668 0.41703073 1
C C2 1 0.57885783 0.08498542 0.84984497 1
C C3 1 -0.09791503 0.43570183 0.53427463 1
C C4 1 0.76948966 0.70611094 0.80877025 1
C C5 1 0.09178702 0.05741112 0.49265290 1
C C6 1 0.59632091 1.04652649 0.21641740 1
C C7 1 1.01261175 0.21805136 0.92542446 1
C C8 1 0.24686359 0.74928758 0.69150221 1
C C9 1 0.42498531 0.39222775 0.65119507 1
| -154.215669 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19055248
_cell_length_b 2.46401000
_cell_length_c 7.88625000
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.75935225
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 128.84605010
_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 0.26177089 0.00000000 0.04513841 1.0
C C1 1 0.17650436 0.50000000 0.75424826 1.0
C C2 1 0.25663373 0.50000000 0.32143402 1.0
C C3 1 0.43199193 0.00000000 0.63700436 1.0
C C4 1 0.06800807 0.50000000 0.36299564 1.0
C C5 1 0.24336627 0.00000000 0.67856598 1.0
C C6 1 0.23822911 0.50000000 0.95486159 1.0
C C7 1 0.82349564 0.50000000 0.24575174 1.0
C C8 1 0.08878480 0.00000000 0.47977678 1.0
C C9 1 0.91121520 0.00000000 0.52022322 1.0
C C10 1 0.76177089 0.50000000 0.04513841 1.0
C C11 1 0.67650436 0.00000000 0.75424826 1.0
C C12 1 0.75663372 0.00000000 0.32143402 1.0
C C13 1 0.93199193 0.50000000 0.63700436 1.0
C C14 1 0.56800807 0.00000000 0.36299564 1.0
C C15 1 0.74336628 0.50000000 0.67856598 1.0
C C16 1 0.73822911 0.00000000 0.95486159 1.0
C C17 1 0.32349564 0.00000000 0.24575174 1.0
C C18 1 0.58878480 0.50000000 0.47977678 1.0
C C19 1 0.41121520 0.50000000 0.52022322 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.07112943,
0.09525973999999993,
0.12614058
],
[
0.65726902,
0.92472668,
0.41703073
],
[
0.57885783,
0.08498542,
0.84984497
],
[
0.90208497,
0.43570183,
0.53427463
],
[
0.76948966,
0.70611094,
0.80877025
],
[
0.09178702,
0.05741112,
0.4926529
],
[
0.59632091,
0.046526489999999976,
0.2164174
],
[
0.012611750000000033,
0.21805136,
0.92542446
],
[
0.24686359,
0.74928758,
0.69150221
],
[
0.42498531,
0.39222775,
0.65119507
]
] |
[
[
2.4640098054222124,
0,
-0.0009792258120919582
],
[
1.233834140022089,
3.3153397531553646,
1.3903842930872312
],
[
0,
0,
7.88625
]
] |
[
true,
true,
true
] |
C-184072-584-51
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48129000
_cell_length_b 4.58002000
_cell_length_c 4.48499000
_cell_angle_alpha 107.46007000
_cell_angle_beta 56.41722000
_cell_angle_gamma 122.82565000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.68155432
_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 -0.02488545 0.22835303 0.42438208 1
C C1 1 0.67619241 0.93326018 0.92811594 1
C C2 1 0.94668094 0.93310892 0.15747346 1
C C3 1 0.23827399 0.22851290 0.66142677 1
C C4 1 0.64780781 0.63791966 0.66124394 1
C C5 1 0.38469770 0.63776511 0.42415711 1
| -154.159898 | 51 | 51 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48129000
_cell_length_b 3.73638924
_cell_length_c 3.84870105
_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 35.68155853
_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 0.75000000 0.38156907 0.29529396 1.0
C C1 1 0.25000000 0.88530293 0.00000000 1.0
C C2 1 0.75000000 0.11469707 0.00000000 1.0
C C3 1 0.25000000 0.61843093 0.29529396 1.0
C C4 1 0.25000000 0.61843093 0.70470604 1.0
C C5 1 0.75000000 0.38156907 0.70470604 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.97511455,
0.22835303,
0.42438208
],
[
0.67619241,
0.93326018,
0.92811594
],
[
0.94668094,
0.93310892,
0.15747346
],
[
0.23827399,
0.2285129,
0.66142677
],
[
0.64780781,
0.63791966,
0.66124394
],
[
0.3846977,
0.63776511,
0.42415711
]
] |
[
[
2.0671317387999206,
0,
1.3725037116693042
],
[
-2.067771085980395,
3.8487006231747456,
-1.37419410912643
],
[
0,
0,
4.48499
]
] |
[
true,
true,
true
] |
C-152587-3980-28
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.66467000
_cell_length_b 4.22435000
_cell_length_c 4.81356000
_cell_angle_alpha 72.77084000
_cell_angle_beta 92.64510000
_cell_angle_gamma 58.73467000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.89044939
_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 0.34995099 0.90173669 0.67823897 1
C C1 1 0.38787535 0.86532934 0.98540529 1
C C2 1 0.79066212 0.46168402 0.17683637 1
C C3 1 0.73592539 0.51839149 0.67876895 1
C C4 1 0.94757448 0.30527862 0.48674324 1
C C5 1 0.00275577 0.24862514 -0.01499341 1
| -154.089793 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64160801
_cell_length_b 8.91535531
_cell_length_c 2.66467000
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.45078796
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.78133421
_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 0.80832740 0.32653107 0.00131460 1.0
C C1 1 0.69167260 0.17346893 0.99868540 1.0
C C2 1 0.50000000 0.57723237 0.00000000 1.0
C C3 1 0.19167260 0.32653107 0.99868540 1.0
C C4 1 0.50000000 0.42276763 0.00000000 1.0
C C5 1 0.30832740 0.17346893 0.00131460 1.0
C C6 1 0.30832740 0.82653107 0.00131460 1.0
C C7 1 0.19167260 0.67346893 0.99868540 1.0
C C8 1 0.00000000 0.07723237 0.00000000 1.0
C C9 1 0.69167260 0.82653107 0.99868540 1.0
C C10 1 0.00000000 0.92276763 0.00000000 1.0
C C11 1 0.80832740 0.67346893 0.00131460 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.34995099,
0.90173669,
0.67823897
],
[
0.38787535,
0.86532934,
0.98540529
],
[
0.79066212,
0.46168402,
0.17683637
],
[
0.73592539,
0.51839149,
0.67876895
],
[
0.94757448,
0.30527862,
0.48674324
],
[
0.00275577,
0.24862514,
0.98500659
]
] |
[
[
2.661830935702189,
0,
-0.12297267435820021
],
[
2.2525893257112797,
3.3474472268558015,
1.2512279231247243
],
[
0,
0,
4.81356
]
] |
[
true,
true,
true
] |
C-170364-9439-1
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47214000
_cell_length_b 3.23022000
_cell_length_c 5.74505000
_cell_angle_alpha 80.68397000
_cell_angle_beta 115.48897000
_cell_angle_gamma 112.48782000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.26294219
_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 0.12272674 0.28257368 0.03626022 1
C C1 1 0.72105155 0.91984445 0.81686000 1
C C2 1 0.77560870 0.28267221 0.18893432 1
C C3 1 0.68406192 0.28081600 0.59804886 1
C C4 1 0.03166346 0.28099699 0.44544125 1
C C5 1 0.08331043 0.64318286 0.81714525 1
| -154.258286 | 65 | 65 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47214000
_cell_length_b 5.96919382
_cell_length_c 5.18587363
_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 76.52629225
_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 0.50000000 0.21910568 1.0
C C1 1 0.00000000 0.81886212 0.00000000 1.0
C C2 1 0.00000000 0.50000000 0.37177978 1.0
C C3 1 0.50000000 0.50000000 0.78089432 1.0
C C4 1 0.00000000 0.50000000 0.62822022 1.0
C C5 1 0.50000000 0.68113788 0.00000000 1.0
C C6 1 0.00000000 0.00000000 0.21910568 1.0
C C7 1 0.50000000 0.31886211 0.00000000 1.0
C C8 1 0.50000000 0.00000000 0.37177978 1.0
C C9 1 0.00000000 0.00000000 0.78089432 1.0
C C10 1 0.50000000 0.00000000 0.62822022 1.0
C C11 1 0.00000000 0.18113789 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.12272674,
0.28257368,
0.03626022
],
[
0.72105155,
0.91984445,
0.81686
],
[
0.7756087,
0.28267221,
0.18893432
],
[
0.68406192,
0.280816,
0.59804886
],
[
0.03166346,
0.28099699,
0.44544125
],
[
0.08331043,
0.64318286,
0.81714525
]
] |
[
[
2.231522028565396,
0,
-1.0638541326833206
],
[
-1.1194485168807307,
2.984581003702181,
0.5229077344939655
],
[
0,
0,
5.74505
]
] |
[
true,
true,
true
] |
C-72703-290-38
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87966000
_cell_length_b 3.63732000
_cell_length_c 4.81502000
_cell_angle_alpha 67.82550000
_cell_angle_beta 85.97119000
_cell_angle_gamma 70.04996000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.80157403
_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 0.11944475 -0.15592722 0.45290963 1
C C1 1 0.12527716 0.56910122 -0.23868415 1
C C2 1 1.12368266 0.22331934 0.45320759 1
C C3 1 0.12239422 0.78351649 0.95257636 1
C C4 1 0.12208800 0.18927884 0.76119581 1
C C5 1 0.12232451 0.62948242 0.26169487 1
| -154.125631 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87966000
_cell_length_b 3.63732000
_cell_length_c 4.81602712
_cell_angle_alpha 67.79612110
_cell_angle_beta 79.19602277
_cell_angle_gamma 70.04996000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.80157403
_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 0.50291621 0.51671733 0.34579689 1.0
C C1 1 0.49708379 0.48328267 0.65420311 1.0
C C2 1 0.49867829 0.13717281 0.34609485 1.0
C C3 1 0.49996674 0.07760689 0.84546362 1.0
C C4 1 0.50132171 0.86282719 0.65390515 1.0
C C5 1 0.50003326 0.92239311 0.15453638 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.11944475,
0.84407278,
0.45290963
],
[
0.12527716,
0.56910122,
0.76131585
],
[
0.12368266000000006,
0.22331934,
0.45320759
],
[
0.12239422,
0.78351649,
0.95257636
],
[
0.122088,
0.18927884,
0.76119581
],
[
0.12232451,
0.62948242,
0.26169487
]
] |
[
[
2.8725439240088666,
0,
0.20231935211378516
],
[
1.1474390741083749,
3.1668314098409174,
1.3728288951119527
],
[
0,
0,
4.81502
]
] |
[
true,
true,
true
] |
C-106893-7976-17
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42788000
_cell_length_b 3.57810000
_cell_length_c 7.53814000
_cell_angle_alpha 82.56159000
_cell_angle_beta 97.61888000
_cell_angle_gamma 113.65087000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.24527139
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.06263597 0.07724216 0.43999237 1
C C1 1 0.73036242 0.74382141 0.10672759 1
C C2 1 0.81261388 0.32726317 0.68990535 1
C C3 1 0.31194784 0.82600573 0.19029127 1
C C4 1 0.47970011 0.99273896 0.35694649 1
C C5 1 0.56314214 0.57792383 0.93983519 1
C C6 1 0.23062926 0.24439566 0.60652760 1
C C7 1 0.98054339 0.49412798 0.85656133 1
| -154.432589 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42632182
_cell_length_b 4.20631796
_cell_length_c 2.96790621
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.89295401
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.63990063
_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 0.16664180 0.50000000 1.0
C C1 1 0.00000000 0.83335820 0.50000000 1.0
C C2 1 0.50000000 0.66664180 0.50000000 1.0
C C3 1 0.50000000 0.33335820 0.50000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.0626359700000001,
0.07724216,
0.43999237
],
[
0.73036242,
0.74382141,
0.10672759
],
[
0.81261388,
0.32726317,
0.68990535
],
[
0.31194784,
0.82600573,
0.19029127
],
[
0.47970011,
0.99273896,
0.35694649
],
[
0.56314214,
0.57792383,
0.93983519
],
[
0.23062926,
0.24439566,
0.6065276
],
[
0.98054339,
0.49412798,
0.85656133
]
] |
[
[
2.4064464460598596,
0,
-0.3218956300509089
],
[
-1.3862217343418959,
3.2659782867411367,
0.4632221322147459
],
[
0,
0,
7.53814
]
] |
[
true,
true,
true
] |
C-13685-851-1
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45713000
_cell_length_b 7.32938000
_cell_length_c 4.43439000
_cell_angle_alpha 107.92420000
_cell_angle_beta 106.29874000
_cell_angle_gamma 109.48609000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 64.76174998
_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 0.26384476 0.76804385 0.73769279 1
C C1 1 0.69750046 0.89184348 0.35968448 1
C C2 1 0.20927584 -0.15006120 0.46634115 1
C C3 1 0.29626185 0.10090817 0.14374249 1
C C4 1 0.61627008 0.31383617 0.35309240 1
C C5 1 0.64173914 0.97375294 0.08836480 1
C C6 1 0.29181414 0.42810999 0.47494611 1
C C7 1 0.61013022 0.64106100 0.68307207 1
| -154.146409 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51241632
_cell_length_b 2.45713000
_cell_length_c 6.90958225
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.33331225
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 129.52440777
_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 0.58924336 0.50000000 0.60285455 1.0
C C1 1 0.77824751 0.00000000 0.47905491 1.0
C C2 1 0.72175249 0.50000000 0.52094509 1.0
C C3 1 0.38621851 0.00000000 0.26999023 1.0
C C4 1 0.28154355 0.00000000 0.05706223 1.0
C C5 1 0.91075664 0.00000000 0.39714545 1.0
C C6 1 0.21845645 0.50000000 0.94293777 1.0
C C7 1 0.11378149 0.50000000 0.73000977 1.0
C C8 1 0.08924336 0.00000000 0.60285455 1.0
C C9 1 0.27824751 0.50000000 0.47905491 1.0
C C10 1 0.22175249 0.00000000 0.52094509 1.0
C C11 1 0.88621851 0.50000000 0.26999023 1.0
C C12 1 0.78154355 0.50000000 0.05706223 1.0
C C13 1 0.41075664 0.50000000 0.39714545 1.0
C C14 1 0.71845645 0.00000000 0.94293777 1.0
C C15 1 0.61378149 0.00000000 0.73000977 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.26384476,
0.76804385,
0.73769279
],
[
0.69750046,
0.89184348,
0.35968448
],
[
0.20927584,
0.8499388,
0.46634115
],
[
0.29626185,
0.10090817,
0.14374249
],
[
0.61627008,
0.31383617,
0.3530924
],
[
0.64173914,
0.97375294,
0.0883648
],
[
0.29181414,
0.42810999,
0.47494611
],
[
0.61013022,
0.641061,
0.68307207
]
] |
[
[
2.358381542357466,
0,
-0.6895827271383891
],
[
-3.2068447312971555,
6.192565690460197,
-2.2556791046349858
],
[
0,
0,
4.43439
]
] |
[
true,
true,
true
] |
C-9614-2905-39
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51153000
_cell_length_b 4.77079000
_cell_length_c 8.94949000
_cell_angle_alpha 68.22223000
_cell_angle_beta 82.14733000
_cell_angle_gamma 77.62534000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.07286919
_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 1.01610141 0.93791349 0.05233999 1
C C1 1 0.05837240 0.62945156 0.15065153 1
C C2 1 0.91483853 0.60095381 0.75125950 1
C C3 1 1.01943650 0.68734301 0.41504050 1
C C4 1 0.14767422 0.49937722 0.31318743 1
C C5 1 -0.08823354 0.03841520 0.30975803 1
C C6 1 0.57256935 0.10968424 0.77023416 1
C C7 1 1.03525232 0.44754622 1.05783789 1
C C8 1 0.31625224 0.16571517 0.37016304 1
C C9 1 0.47859631 0.65838236 0.52001984 1
C C10 1 0.48504599 0.46202312 0.70011443 1
C C11 1 -0.02005652 0.14222356 0.13103928 1
C C12 1 0.00780432 0.63532507 0.90129538 1
C C13 1 0.76840426 0.94960463 0.64470247 1
C C14 1 0.04906976 0.96676658 0.87708825 1
C C15 1 0.31547606 -0.02561944 0.54495989 1
| -154.113518 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51153000
_cell_length_b 4.77079000
_cell_length_c 8.43638716
_cell_angle_alpha 99.90000711
_cell_angle_beta 91.36073270
_cell_angle_gamma 102.37466000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.07286919
_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 0.01610141 0.00974652 0.94766001 1.0
C C1 1 0.05837240 0.21989691 0.84934847 1.0
C C2 1 0.91483853 0.64778669 0.24874050 1.0
C C3 1 0.01943650 0.89761649 0.58495950 1.0
C C4 1 0.14767422 0.18743535 0.68681257 1.0
C C5 1 0.91176646 0.65182677 0.69024197 1.0
C C6 1 0.57256935 0.12008160 0.22976584 1.0
C C7 1 0.03525232 0.49461589 0.94216211 1.0
C C8 1 0.31625224 0.46412179 0.62983696 1.0
C C9 1 0.47859631 0.82159780 0.47998016 1.0
C C10 1 0.48504599 0.83786245 0.29988557 1.0
C C11 1 0.97994348 0.72673716 0.86896072 1.0
C C12 1 0.00780432 0.46337955 0.09870462 1.0
C C13 1 0.76840426 0.40569290 0.35529753 1.0
C C14 1 0.04906976 0.15614517 0.12291175 1.0
C C15 1 0.31547606 0.48065955 0.45504011 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 |
[
[
0.016101410000000094,
0.93791349,
0.05233999
],
[
0.0583724,
0.62945156,
0.15065153
],
[
0.91483853,
0.60095381,
0.7512595
],
[
0.01943650000000008,
0.68734301,
0.4150405
],
[
0.14767422,
0.49937722,
0.31318743
],
[
0.91176646,
0.0384152,
0.30975803
],
[
0.57256935,
0.10968424,
0.77023416
],
[
0.03525231999999989,
0.44754622,
0.05783789000000006
],
[
0.31625224,
0.16571517,
0.37016304
],
[
0.47859631,
0.65838236,
0.52001984
],
[
0.48504599,
0.46202312,
0.70011443
],
[
0.97994348,
0.14222356,
0.13103928
],
[
0.00780432,
0.63532507,
0.90129538
],
[
0.76840426,
0.94960463,
0.64470247
],
[
0.04906976,
0.96676658,
0.87708825
],
[
0.31547606,
0.97438056,
0.54495989
]
] |
[
[
2.4879785375826553,
0,
0.3431409876830114
],
[
0.7879568524455548,
4.359663298967474,
1.7699991927738654
],
[
0,
0,
8.94949
]
] |
[
true,
true,
true
] |
C-145350-4405-17
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42580000
_cell_length_b 4.21905000
_cell_length_c 8.77872000
_cell_angle_alpha 89.49926000
_cell_angle_beta 105.97036000
_cell_angle_gamma 89.95417000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.37495999
_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 0.29417239 0.42494576 0.67381519 1
C C1 1 -0.03100487 0.36279846 0.34719893 1
C C2 1 0.04480036 0.51238519 0.92185690 1
C C3 1 0.51660571 -0.14142691 0.39081324 1
C C4 1 0.79346127 0.42401922 0.17335003 1
C C5 1 0.21609055 0.45032051 0.09567281 1
C C6 1 0.71562198 0.45025491 0.59532714 1
C C7 1 1.00274798 0.01480386 0.37728092 1
C C8 1 0.47117527 0.36459842 0.84812826 1
C C9 1 0.02144527 0.86051754 -0.10707556 1
C C10 1 0.50714115 1.01669106 0.87887460 1
C C11 1 0.54283082 0.51066909 0.42107825 1
| -154.312193 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93940252
_cell_length_b 5.99501929
_cell_length_c 2.42580000
_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 86.37505467
_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 0.29636887 0.21828623 0.25000000 1.0
C C1 1 0.50000000 0.07459727 0.25000000 1.0
C C2 1 0.50000000 0.92540273 0.75000000 1.0
C C3 1 0.29636887 0.78171377 0.75000000 1.0
C C4 1 0.20363113 0.28171377 0.75000000 1.0
C C5 1 0.70363113 0.21828623 0.25000000 1.0
C C6 1 0.79636887 0.71828623 0.25000000 1.0
C C7 1 0.00000000 0.57459727 0.25000000 1.0
C C8 1 0.00000000 0.42540273 0.75000000 1.0
C C9 1 0.79636887 0.28171377 0.75000000 1.0
C C10 1 0.70363113 0.78171377 0.75000000 1.0
C C11 1 0.20363113 0.71828623 0.25000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.29417239,
0.42494576,
0.67381519
],
[
0.96899513,
0.36279846,
0.34719893
],
[
0.04480036,
0.51238519,
0.9218569
],
[
0.51660571,
0.85857309,
0.39081324
],
[
0.79346127,
0.42401922,
0.17335003
],
[
0.21609055,
0.45032051,
0.09567281
],
[
0.71562198,
0.45025491,
0.59532714
],
[
0.0027479800000000942,
0.01480386,
0.37728092
],
[
0.47117527,
0.36459842,
0.84812826
],
[
0.02144527,
0.86051754,
0.89292444
],
[
0.50714115,
0.01669106000000009,
0.8788746
],
[
0.54283082,
0.51066909,
0.42107825
]
] |
[
[
2.332174208439276,
0,
-0.6674347170252966
],
[
0.014062519426661969,
4.218865438777143,
0.03687217838871331
],
[
0,
0,
8.77872
]
] |
[
true,
true,
true
] |
C-170910-1502-65
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48100000
_cell_length_b 7.61141000
_cell_length_c 4.43030000
_cell_angle_alpha 133.69751000
_cell_angle_beta 124.06104000
_cell_angle_gamma 80.57198000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.50332885
_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 0.70125695 0.55481993 0.18694241 1
C C1 1 0.13040255 0.24590193 -0.03799544 1
C C2 1 0.92532733 0.77911213 1.02320496 1
C C3 1 0.44018604 0.55472117 0.42574320 1
C C4 1 0.90635401 1.02153566 1.12565398 1
C C5 1 0.16721578 0.02154973 -0.11348932 1
C C6 1 0.39146802 0.24602190 -0.27678429 1
C C7 1 0.66445493 0.77910675 1.26231290 1
| -154.247119 | 74 | 74 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48100000
_cell_length_b 3.67024380
_cell_length_c 10.21392479
_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 93.00672099
_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 0.13048561 0.32693468 1.0
C C1 1 0.50000000 0.36951439 0.17306532 1.0
C C2 1 0.50000000 0.63030985 0.43908078 1.0
C C3 1 0.50000000 0.36951439 0.32693468 1.0
C C4 1 0.00000000 0.86969015 0.06091922 1.0
C C5 1 0.50000000 0.63030985 0.06091922 1.0
C C6 1 0.00000000 0.13048561 0.17306532 1.0
C C7 1 0.00000000 0.86969015 0.43908078 1.0
C C8 1 0.50000000 0.63048561 0.82693468 1.0
C C9 1 0.00000000 0.86951439 0.67306532 1.0
C C10 1 0.00000000 0.13030985 0.93908078 1.0
C C11 1 0.00000000 0.86951439 0.82693468 1.0
C C12 1 0.50000000 0.36969015 0.56091922 1.0
C C13 1 0.00000000 0.13030985 0.56091922 1.0
C C14 1 0.50000000 0.63048561 0.67306532 1.0
C C15 1 0.50000000 0.36969015 0.93908078 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.70125695,
0.55481993,
0.18694241
],
[
0.13040255,
0.24590193,
0.96200456
],
[
0.92532733,
0.77911213,
0.02320495999999994
],
[
0.44018604,
0.55472117,
0.4257432
],
[
0.90635401,
0.021535660000000068,
0.12565398000000005
],
[
0.16721578,
0.02154973,
0.88651068
],
[
0.39146802,
0.2460219,
0.7232157100000001
],
[
0.66445493,
0.77910675,
0.26231289999999996
]
] |
[
[
2.055363030572468,
0,
-1.3895480605419737
],
[
-2.0499479002745096,
5.106958935369104,
-5.2583501430309685
],
[
0,
0,
4.4303
]
] |
[
true,
true,
true
] |
C-106833-6336-49
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43067000
_cell_length_b 5.69162000
_cell_length_c 4.20500000
_cell_angle_alpha 96.19860000
_cell_angle_beta 90.19530000
_cell_angle_gamma 99.84146000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.96850361
_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 0.38367503 0.82589346 0.48134317 1
C C1 1 0.55957645 0.31752270 0.53203775 1
C C2 1 0.05957645 0.31752270 1.03203775 1
C C3 1 -0.11632497 -0.17410654 -0.01865683 1
C C4 1 0.05946883 0.31896430 0.69913384 1
C C5 1 0.88378265 0.82445186 0.31424708 1
C C6 1 0.38378265 0.82445186 0.81424708 1
C C7 1 0.55946883 0.31896430 0.19913384 1
| -154.444375 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20257059
_cell_length_b 2.43207013
_cell_length_c 5.69162000
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.67179346
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.97085680
_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 0.55069458 0.50000000 0.24581462 1.0
C C1 1 0.44930542 0.50000000 0.75418538 1.0
C C2 1 0.10390234 0.50000000 0.75274378 1.0
C C3 1 0.89609766 0.50000000 0.24725622 1.0
C C4 1 0.05069458 0.00000000 0.24581462 1.0
C C5 1 0.94930542 0.00000000 0.75418538 1.0
C C6 1 0.60390234 0.00000000 0.75274378 1.0
C C7 1 0.39609766 0.00000000 0.24725622 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.38367503,
0.82589346,
0.48134317
],
[
0.55957645,
0.3175227,
0.53203775
],
[
0.05957645,
0.3175227,
0.032037749999999976
],
[
0.88367503,
0.82589346,
0.98134317
],
[
0.05946883,
0.3189643,
0.69913384
],
[
0.88378265,
0.82445186,
0.31424708
],
[
0.38378265,
0.82445186,
0.81424708
],
[
0.55946883,
0.3189643,
0.19913384
]
] |
[
[
2.4306558793461677,
0,
-0.008285233847576673
],
[
-0.9749264130629417,
5.5737223901376565,
-0.6145530336678807
],
[
0,
0,
4.205
]
] |
[
true,
true,
true
] |
C-96672-9795-46
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42900000
_cell_length_b 5.51128000
_cell_length_c 3.21510000
_cell_angle_alpha 90.76883000
_cell_angle_beta 89.18030000
_cell_angle_gamma 102.35882000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.03615528
_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 0.62052332 0.23521493 0.19558245 1
C C1 1 0.73060907 0.45599242 0.96916809 1
C C2 1 0.95412459 0.90204966 0.52959248 1
C C3 1 0.28693700 0.56780641 -0.14045573 1
C C4 1 0.06401291 0.12277732 0.30293538 1
C C5 1 0.39783051 0.79015706 0.63898193 1
| -154.417739 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19971661
_cell_length_b 2.42900000
_cell_length_c 3.21510000
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.28858305
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.02758851
_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 0.33385933 0.00000000 0.50162967 1.0
C C1 1 0.16614067 0.50000000 0.49837033 1.0
C C2 1 0.83385933 0.50000000 0.50162967 1.0
C C3 1 0.66614067 0.00000000 0.49837033 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.62052332,
0.23521493,
0.19558245
],
[
0.73060907,
0.45599242,
0.96916809
],
[
0.95412459,
0.90204966,
0.52959248
],
[
0.286937,
0.56780641,
0.85954427
],
[
0.06401291,
0.12277732,
0.30293538
],
[
0.39783051,
0.79015706,
0.63898193
]
] |
[
[
2.428751426563144,
0,
0.034749215350727405
],
[
-1.178660178932695,
5.383260962745242,
-0.07395152453820437
],
[
0,
0,
3.2151
]
] |
[
true,
true,
true
] |
C-142787-7243-45
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52285000
_cell_length_b 4.45382000
_cell_length_c 4.30695000
_cell_angle_alpha 103.10617000
_cell_angle_beta 85.37761000
_cell_angle_gamma 82.46540000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.42070024
_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 0.20265479 0.20437813 0.27689436 1
C C1 1 1.15200947 0.11598157 0.59546267 1
C C2 1 0.74130574 0.08397886 1.07657299 1
C C3 1 0.25074940 0.54556152 0.30789764 1
C C4 1 0.10127891 0.77544334 0.56443548 1
C C5 1 0.91376428 0.74376319 0.89756817 1
C C6 1 0.43818122 0.57659785 -0.02538925 1
C C7 1 0.61325909 0.23668684 0.79565985 1
| -154.095269 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52285000
_cell_length_b 4.30695000
_cell_length_c 4.45382000
_cell_angle_alpha 103.10617000
_cell_angle_beta 97.53460000
_cell_angle_gamma 94.62239000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.42070024
_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 0.47467734 0.84071585 0.04419828 1.0
C C1 1 0.52532266 0.15928415 0.95580172 1.0
C C2 1 0.93602639 0.64039448 0.92379901 1.0
C C3 1 0.42658273 0.87171913 0.38538167 1.0
C C4 1 0.57341727 0.12828087 0.61461833 1.0
C C5 1 0.76356785 0.46138966 0.58358334 1.0
C C6 1 0.23643215 0.53861034 0.41641666 1.0
C C7 1 0.06397361 0.35960552 0.07620099 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.20265479,
0.20437813,
0.27689436
],
[
0.1520094700000001,
0.11598157,
0.59546267
],
[
0.74130574,
0.08397886,
0.07657299000000006
],
[
0.2507494,
0.54556152,
0.30789764
],
[
0.10127891,
0.77544334,
0.56443548
],
[
0.91376428,
0.74376319,
0.89756817
],
[
0.43818122,
0.57659785,
0.97461075
],
[
0.61325909,
0.23668684,
0.79565985
]
] |
[
[
2.5146443352023433,
0,
0.20331254249250186
],
[
0.667566708752749,
4.2861295056539355,
-1.0099312563376672
],
[
0,
0,
4.30695
]
] |
[
true,
true,
true
] |
C-176663-4376-39
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45431000
_cell_length_b 4.59264000
_cell_length_c 5.35971000
_cell_angle_alpha 84.36274000
_cell_angle_beta 89.93751000
_cell_angle_gamma 74.49753000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.91397791
_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 0.45159421 0.17675746 0.76479503 1
C C1 1 0.65227897 0.77263295 1.13992968 1
C C2 1 0.60972628 0.86399662 0.85805101 1
C C3 1 0.82758578 0.42185583 0.10694142 1
C C4 1 0.39053500 0.29217970 0.49474940 1
C C5 1 0.33828657 0.40295543 0.94131690 1
C C6 1 0.22136827 0.63172866 0.51301248 1
C C7 1 1.10983529 0.85779575 0.28630224 1
C C8 1 0.19226396 0.69908284 0.77264074 1
C C9 1 0.93831796 0.20085096 0.34442739 1
| -154.206182 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85110973
_cell_length_b 2.45431000
_cell_length_c 5.35971000
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.83340360
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 115.82802475
_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 0.87164833 0.50000000 0.76479503 1.0
C C1 1 0.57371058 0.00000000 0.13992968 1.0
C C2 1 0.52802875 0.00000000 0.85805101 1.0
C C3 1 0.74909914 0.00000000 0.10694142 1.0
C C4 1 0.81393721 0.50000000 0.49474940 1.0
C C5 1 0.75854935 0.50000000 0.94131690 1.0
C C6 1 0.64416273 0.50000000 0.51301248 1.0
C C7 1 0.53112918 0.50000000 0.28630224 1.0
C C8 1 0.61048564 0.50000000 0.77264074 1.0
C C9 1 0.85960158 0.00000000 0.34442739 1.0
C C10 1 0.37164833 0.00000000 0.76479503 1.0
C C11 1 0.07371058 0.50000000 0.13992968 1.0
C C12 1 0.02802875 0.50000000 0.85805101 1.0
C C13 1 0.24909914 0.50000000 0.10694142 1.0
C C14 1 0.31393721 0.00000000 0.49474940 1.0
C C15 1 0.25854935 0.00000000 0.94131690 1.0
C C16 1 0.14416273 0.00000000 0.51301248 1.0
C C17 1 0.03112918 0.00000000 0.28630224 1.0
C C18 1 0.11048564 0.00000000 0.77264074 1.0
C C19 1 0.35960158 0.50000000 0.34442739 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.45159421,
0.17675746,
0.76479503
],
[
0.65227897,
0.77263295,
0.13992968000000006
],
[
0.60972628,
0.86399662,
0.85805101
],
[
0.82758578,
0.42185583,
0.10694142
],
[
0.390535,
0.2921797,
0.4947494
],
[
0.33828657,
0.40295543,
0.9413169
],
[
0.22136827,
0.63172866,
0.51301248
],
[
0.10983528999999992,
0.85779575,
0.28630224
],
[
0.19226396,
0.69908284,
0.77264074
],
[
0.93831796,
0.20085096,
0.34442739
]
] |
[
[
2.454308540261163,
0,
0.0026768080091940398
],
[
1.2270291369250288,
4.402637675458965,
0.45113541799142876
],
[
0,
0,
5.35971
]
] |
[
true,
true,
true
] |
C-106877-349-46
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43919000
_cell_length_b 6.01074000
_cell_length_c 6.24535000
_cell_angle_alpha 61.80259000
_cell_angle_beta 89.94159000
_cell_angle_gamma 78.29434000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 78.54168026
_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 0.49824406 0.14849290 0.89518460 1
C C1 1 0.25874764 0.62550197 0.47079370 1
C C2 1 0.28080195 0.58398277 0.27080471 1
C C3 1 1.03419582 1.08584110 0.43046249 1
C C4 1 0.03889392 0.06776786 0.84270662 1
C C5 1 1.11970457 -0.09084225 0.70784123 1
C C6 1 -0.29500733 0.73711858 0.74973642 1
C C7 1 0.79765740 0.54825797 0.18454321 1
C C8 1 0.83375189 0.47894482 0.98758658 1
C C9 1 0.51188066 0.12786994 0.30737658 1
C C10 1 0.73870390 0.66578699 0.55394711 1
C C11 1 0.42008422 0.30691515 1.02982735 1
| -154.224599 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.77146656
_cell_length_b 2.43919000
_cell_length_c 6.24535000
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.83803647
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 157.08346884
_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 0.27003759 0.50000000 0.47376101 1.0
C C1 1 0.50854212 0.50000000 0.89815191 1.0
C C2 1 0.49145788 0.50000000 0.10184809 1.0
C C3 1 0.23871169 0.00000000 0.93848312 1.0
C C4 1 0.22996241 0.00000000 0.52623899 1.0
C C5 1 0.65037001 0.50000000 0.66110438 1.0
C C6 1 0.56435043 0.00000000 0.61920919 1.0
C C7 1 0.46992013 0.00000000 0.18440240 1.0
C C8 1 0.43564957 0.00000000 0.38079081 1.0
C C9 1 0.26128831 0.50000000 0.06151688 1.0
C C10 1 0.53007987 0.00000000 0.81559760 1.0
C C11 1 0.34962999 0.50000000 0.33889562 1.0
C C12 1 0.77003759 0.00000000 0.47376101 1.0
C C13 1 0.00854212 0.00000000 0.89815191 1.0
C C14 1 0.99145788 0.00000000 0.10184809 1.0
C C15 1 0.73871169 0.50000000 0.93848312 1.0
C C16 1 0.72996241 0.50000000 0.52623899 1.0
C C17 1 0.15037001 0.00000000 0.66110438 1.0
C C18 1 0.06435043 0.50000000 0.61920919 1.0
C C19 1 0.96992013 0.50000000 0.18440240 1.0
C C20 1 0.93564957 0.50000000 0.38079081 1.0
C C21 1 0.76128831 0.00000000 0.06151688 1.0
C C22 1 0.03007987 0.50000000 0.81559760 1.0
C C23 1 0.84962999 0.00000000 0.33889562 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.49824406,
0.1484929,
0.8951846
],
[
0.25874764,
0.62550197,
0.4707937
],
[
0.28080195,
0.58398277,
0.27080471
],
[
0.0341958200000001,
0.08584109999999989,
0.43046249
],
[
0.03889392,
0.06776786,
0.84270662
],
[
0.1197045699999999,
0.90915775,
0.70784123
],
[
0.70499267,
0.73711858,
0.74973642
],
[
0.7976574,
0.54825797,
0.18454321
],
[
0.83375189,
0.47894482,
0.98758658
],
[
0.51188066,
0.12786994,
0.30737658
],
[
0.7387039,
0.66578699,
0.55394711
],
[
0.42008422,
0.30691515,
0.02982734999999992
]
] |
[
[
2.4391887325094057,
0,
0.0024866240486250963
],
[
1.2165884002187712,
5.155823014657328,
2.8401403228683897
],
[
0,
0,
6.24535
]
] |
[
true,
true,
true
] |
C-193913-8104-43
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49029000
_cell_length_b 3.59301000
_cell_length_c 4.35291000
_cell_angle_alpha 95.69931000
_cell_angle_beta 106.61085000
_cell_angle_gamma 69.67974000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00014193
_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 0.42299517 0.31920791 0.61629117 1
C C1 1 0.60412087 0.57936213 0.24040003 1
C C2 1 0.31474112 0.94998774 0.03441598 1
C C3 1 0.70936989 -0.05034660 0.82222197 1
C C4 1 0.23351551 0.31974606 0.24020470 1
C C5 1 0.79248384 0.57914795 0.61638956 1
| -154.19547 | 69 | 69 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49029000
_cell_length_b 6.73880865
_cell_length_c 8.34251284
_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 140.00061163
_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 0.50000000 0.18538725 0.59397278 1.0
C C1 1 0.00000000 0.31461275 0.40602722 1.0
C C2 1 0.00000000 0.50000000 0.30303519 1.0
C C3 1 0.00000000 0.50000000 0.69696481 1.0
C C4 1 0.50000000 0.18538725 0.40602722 1.0
C C5 1 0.00000000 0.31461275 0.59397278 1.0
C C6 1 0.50000000 0.68538725 0.09397278 1.0
C C7 1 0.00000000 0.81461275 0.90602722 1.0
C C8 1 0.00000000 0.00000000 0.80303519 1.0
C C9 1 0.00000000 0.00000000 0.19696481 1.0
C C10 1 0.50000000 0.68538725 0.90602722 1.0
C C11 1 0.00000000 0.81461275 0.09397278 1.0
C C12 1 0.00000000 0.18538725 0.09397278 1.0
C C13 1 0.50000000 0.31461275 0.90602722 1.0
C C14 1 0.50000000 0.50000000 0.80303519 1.0
C C15 1 0.50000000 0.50000000 0.19696481 1.0
C C16 1 0.00000000 0.18538725 0.90602722 1.0
C C17 1 0.50000000 0.31461275 0.09397278 1.0
C C18 1 0.00000000 0.68538725 0.59397278 1.0
C C19 1 0.50000000 0.81461275 0.40602722 1.0
C C20 1 0.50000000 0.00000000 0.30303519 1.0
C C21 1 0.50000000 0.00000000 0.69696481 1.0
C C22 1 0.00000000 0.68538725 0.40602722 1.0
C C23 1 0.50000000 0.81461275 0.59397278 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.42299517,
0.31920791,
0.61629117
],
[
0.60412087,
0.57936213,
0.24040003
],
[
0.31474112,
0.94998774,
0.03441598
],
[
0.70936989,
0.9496534,
0.82222197
],
[
0.23351551,
0.31974606,
0.2402047
],
[
0.79248384,
0.57914795,
0.61638956
]
] |
[
[
2.3863663557423616,
0,
-0.7118987991849131
],
[
1.1956278701219305,
3.3694033254777875,
-0.3568137981453685
],
[
0,
0,
4.35291
]
] |
[
true,
true,
true
] |
C-136258-6886-20
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50936000
_cell_length_b 4.97783000
_cell_length_c 6.91235000
_cell_angle_alpha 130.18729000
_cell_angle_beta 111.24681000
_cell_angle_gamma 90.08277000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.02384655
_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 0.06781569 0.59639284 0.68825948 1
C C1 1 0.26153539 1.01689468 0.87938001 1
C C2 1 0.09351352 0.12356091 0.71114251 1
C C3 1 0.23522454 0.48952029 0.85616721 1
C C4 1 0.11306515 1.04568186 0.23190204 1
C C5 1 0.55899190 0.83102802 0.17906747 1
C C6 1 0.21663412 0.56744465 0.33583175 1
C C7 1 0.94293158 0.15604252 1.06054773 1
C C8 1 0.77043466 0.78200841 0.38852076 1
C C9 1 0.38672137 0.45711403 0.50718185 1
| -154.239168 | 10 | 10 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67351851
_cell_length_b 2.50936000
_cell_length_c 4.97783000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.31111901
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.02391263
_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 0.90443973 0.50000000 0.11469066 1.0
C C1 1 0.09556027 0.50000000 0.88530934 1.0
C C2 1 0.92732276 0.50000000 0.61040562 1.0
C C3 1 0.07267724 0.50000000 0.38959438 1.0
C C4 1 0.44808230 0.00000000 0.20904420 1.0
C C5 1 0.39524773 0.50000000 0.37086347 1.0
C C6 1 0.55191770 0.00000000 0.79095580 1.0
C C7 1 0.27672798 0.00000000 0.92732923 1.0
C C8 1 0.60475227 0.50000000 0.62913653 1.0
C C9 1 0.72327202 0.00000000 0.07267077 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.06781569,
0.59639284,
0.68825948
],
[
0.26153539,
0.01689468000000005,
0.87938001
],
[
0.09351352,
0.12356091,
0.71114251
],
[
0.23522454,
0.48952029,
0.85616721
],
[
0.11306515,
0.04568185999999996,
0.23190204
],
[
0.5589919,
0.83102802,
0.17906747
],
[
0.21663412,
0.56744465,
0.33583175
],
[
0.94293158,
0.15604252,
0.06054772999999991
],
[
0.77043466,
0.78200841,
0.38852076
],
[
0.38672137,
0.45711403,
0.50718185
]
] |
[
[
2.3387938998684,
0,
-0.9093573024605676
],
[
-1.2566406136942425,
3.5891271443676582,
-3.2121351494726085
],
[
0,
0,
6.91235
]
] |
[
true,
true,
true
] |
C-157693-2980-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44200000
_cell_length_b 5.41605000
_cell_length_c 5.15293000
_cell_angle_alpha 78.48269000
_cell_angle_beta 118.26063000
_cell_angle_gamma 89.99515000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.46573657
_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 0.21043399 0.13095304 0.60479028 1
C C1 1 0.87861444 -0.00412351 0.77289107 1
C C2 1 0.45149276 0.74907466 0.34477297 1
C C3 1 0.71459340 0.42669106 1.10988694 1
C C4 1 0.24285752 0.01071905 0.13704897 1
C C5 1 0.83707034 0.14677052 0.23139626 1
C C6 1 0.20753390 0.39870326 0.60130238 1
C C7 1 -0.07138643 0.58416315 0.32054332 1
C C8 1 0.41086280 0.56418499 0.80625344 1
C C9 1 0.80629888 0.73577578 0.70134777 1
| -154.07797 | 6 | 6 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53871625
_cell_length_b 2.44200000
_cell_length_c 5.41605000
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.10460426
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.46574330
_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 0.60479028 0.00000000 0.86904696 1.0
C C1 1 0.77289107 0.50000000 0.00412351 1.0
C C2 1 0.34477297 0.50000000 0.25092534 1.0
C C3 1 0.10988694 0.00000000 0.57330894 1.0
C C4 1 0.13704897 0.50000000 0.98928095 1.0
C C5 1 0.23139626 0.00000000 0.85322948 1.0
C C6 1 0.60130238 0.00000000 0.60129674 1.0
C C7 1 0.32054332 0.00000000 0.41583685 1.0
C C8 1 0.80625344 0.00000000 0.43581501 1.0
C C9 1 0.70134777 0.50000000 0.26422422 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.21043399,
0.13095304,
0.60479028
],
[
0.87861444,
0.99587649,
0.77289107
],
[
0.45149276,
0.74907466,
0.34477297
],
[
0.7145934,
0.42669106,
0.10988693999999999
],
[
0.24285752,
0.01071905,
0.13704897
],
[
0.83707034,
0.14677052,
0.23139626
],
[
0.2075339,
0.39870326,
0.60130238
],
[
0.92861357,
0.58416315,
0.32054332
],
[
0.4108628,
0.56418499,
0.80625344
],
[
0.80629888,
0.73577578,
0.70134777
]
] |
[
[
2.150920703186465,
0,
-1.1562457042531415
],
[
0.5818309314072881,
5.275003873184427,
1.0813900811673012
],
[
0,
0,
5.15293
]
] |
[
true,
true,
true
] |
C-9622-7780-8
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43644000
_cell_length_b 5.79754000
_cell_length_c 8.02344000
_cell_angle_alpha 52.97977000
_cell_angle_beta 90.09819000
_cell_angle_gamma 78.16606000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.42134150
_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 0.43133206 0.49408387 0.32615129 1
C C1 1 0.64879657 0.04171086 0.45570010 1
C C2 1 -0.01587171 0.37982466 0.62620279 1
C C3 1 0.50930139 0.32741775 0.23583404 1
C C4 1 0.20260086 0.93480512 0.56401289 1
C C5 1 1.07615167 0.18755553 0.03425508 1
C C6 1 0.58107453 0.17766323 0.95088748 1
C C7 1 0.29819142 0.74680671 0.78623003 1
C C8 1 0.85035261 0.64374225 0.89503468 1
C C9 1 0.98974519 0.36390686 0.11730096 1
C C10 1 0.52661392 0.29401229 0.73716043 1
C C11 1 0.92894198 0.49936676 0.41174772 1
| -154.162629 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34879024
_cell_length_b 2.43644000
_cell_length_c 8.02344000
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.99055051
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 174.84531265
_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 0.07458407 0.00000000 0.32615129 1.0
C C1 1 0.30077058 0.00000000 0.45570010 1.0
C C2 1 0.63171368 0.00000000 0.62620279 1.0
C C3 1 0.15791713 0.00000000 0.23583404 1.0
C C4 1 0.35422345 0.50000000 0.56401289 1.0
C C5 1 0.22784824 0.50000000 0.03425508 1.0
C C6 1 0.73279439 0.50000000 0.95088748 1.0
C C7 1 0.44822265 0.50000000 0.78623003 1.0
C C8 1 0.49975488 0.00000000 0.89503468 1.0
C C9 1 0.13967258 0.50000000 0.11730096 1.0
C C10 1 0.67461986 0.50000000 0.73716043 1.0
C C11 1 0.07194263 0.50000000 0.41174772 1.0
C C12 1 0.57458407 0.50000000 0.32615129 1.0
C C13 1 0.80077058 0.50000000 0.45570010 1.0
C C14 1 0.13171368 0.50000000 0.62620279 1.0
C C15 1 0.65791713 0.50000000 0.23583404 1.0
C C16 1 0.85422345 0.00000000 0.56401289 1.0
C C17 1 0.72784824 0.00000000 0.03425508 1.0
C C18 1 0.23279439 0.00000000 0.95088748 1.0
C C19 1 0.94822265 0.00000000 0.78623003 1.0
C C20 1 0.99975488 0.50000000 0.89503468 1.0
C C21 1 0.63967258 0.00000000 0.11730096 1.0
C C22 1 0.17461986 0.00000000 0.73716043 1.0
C C23 1 0.57194263 0.00000000 0.41174772 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.43133206,
0.49408387,
0.32615129
],
[
0.64879657,
0.04171086,
0.4557001
],
[
0.98412829,
0.37982466,
0.62620279
],
[
0.50930139,
0.32741775,
0.23583404
],
[
0.20260086,
0.93480512,
0.56401289
],
[
0.07615167,
0.18755553,
0.03425508
],
[
0.58107453,
0.17766323,
0.95088748
],
[
0.29819142,
0.74680671,
0.78623003
],
[
0.85035261,
0.64374225,
0.89503468
],
[
0.98974519,
0.36390686,
0.11730096
],
[
0.52661392,
0.29401229,
0.73716043
],
[
0.92894198,
0.49936676,
0.41174772
]
] |
[
[
2.436436422209767,
0,
-0.004175419699879999
],
[
1.1949193832986857,
4.4719997865864105,
3.490681255541414
],
[
0,
0,
8.02344
]
] |
[
true,
true,
true
] |
C-141061-9666-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90879000
_cell_length_b 4.81706000
_cell_length_c 3.63823000
_cell_angle_alpha 67.82719000
_cell_angle_beta 110.46375000
_cell_angle_gamma 91.75755000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.92685170
_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 -0.01012520 0.90607598 1.01265670 1
C C1 1 0.98558619 0.71536101 0.79771328 1
C C2 1 -0.01863322 0.21523364 0.73624959 1
C C3 1 0.98462512 0.40607904 -0.04931824 1
C C4 1 -0.01452137 0.90673601 0.39160587 1
C C5 1 -0.01575322 0.21468822 0.35664530 1
| -154.133496 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90879000
_cell_length_b 3.63823000
_cell_length_c 4.81792847
_cell_angle_alpha 67.80186134
_cell_angle_beta 76.50592785
_cell_angle_gamma 69.53625000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.92685170
_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 0.50425401 0.01637528 0.84542117 1.0
C C1 1 0.49996540 0.42203367 0.65470620 1.0
C C2 1 0.49574599 0.98362472 0.15457883 1.0
C C3 1 0.50003460 0.57796633 0.34529380 1.0
C C4 1 0.49985784 0.63676607 0.84608120 1.0
C C5 1 0.50014216 0.36323393 0.15391880 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.9898747999999999,
0.90607598,
0.012656699999999965
],
[
0.98558619,
0.71536101,
0.79771328
],
[
0.98136678,
0.21523364,
0.73624959
],
[
0.98462512,
0.40607904,
0.95068176
],
[
0.98547863,
0.90673601,
0.39160587
],
[
0.98424678,
0.21468822,
0.3566453
]
] |
[
[
2.7252266521933914,
0,
-1.016955730735021
],
[
0.5207069383092772,
4.430342477556248,
1.8179650325452748
],
[
0,
0,
3.63823
]
] |
[
true,
true,
true
] |
C-152601-7805-26
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42959000
_cell_length_b 2.42915000
_cell_length_c 8.47313000
_cell_angle_alpha 97.69787000
_cell_angle_beta 90.33965000
_cell_angle_gamma 120.01014000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.75748173
_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 0.63885136 0.02427311 0.75843248 1
C C1 1 0.53365744 0.80734872 0.41663584 1
C C2 1 0.44699853 0.56424738 0.08766127 1
C C3 1 0.78019499 0.23052490 0.08702698 1
C C4 1 0.97208148 0.69092358 0.75824242 1
C C5 1 0.20020919 0.14083012 0.41681411 1
| -154.457546 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20800723
_cell_length_b 2.42899768
_cell_length_c 8.49592113
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.01552066
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.51548209
_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 0.73415937 0.00000000 0.75843248 1.0
C C1 1 0.61912628 0.00000000 0.41663584 1.0
C C2 1 0.53286022 0.00000000 0.08766127 1.0
C C3 1 0.36600254 0.50000000 0.08702698 1.0
C C4 1 0.56735417 0.50000000 0.75824242 1.0
C C5 1 0.28575060 0.00000000 0.41681411 1.0
C C6 1 0.23415937 0.50000000 0.75843248 1.0
C C7 1 0.11912628 0.50000000 0.41663584 1.0
C C8 1 0.03286022 0.50000000 0.08766127 1.0
C C9 1 0.86600254 0.00000000 0.08702698 1.0
C C10 1 0.06735417 0.00000000 0.75824242 1.0
C C11 1 0.78575060 0.50000000 0.41681411 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.63885136,
0.02427311,
0.75843248
],
[
0.53365744,
0.80734872,
0.41663584
],
[
0.44699853,
0.56424738,
0.08766127
],
[
0.78019499,
0.2305249,
0.08702698
],
[
0.97208148,
0.69092358,
0.75824242
],
[
0.20020919,
0.14083012,
0.41681411
]
] |
[
[
2.429547310634785,
0,
-0.014402551415821068
],
[
-1.2168975317664747,
2.077030570191806,
-0.325383051447618
],
[
0,
0,
8.47313
]
] |
[
true,
true,
true
] |
C-80157-890-25
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37516000
_cell_length_b 4.18985000
_cell_length_c 5.93447000
_cell_angle_alpha 121.17027000
_cell_angle_beta 126.27781000
_cell_angle_gamma 75.62132000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.68267753
_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 0.70548510 -0.05818634 0.86606286 1
C C1 1 0.80232850 0.57250299 0.73138189 1
C C2 1 0.25197364 0.44344020 0.89209690 1
C C3 1 0.25525420 1.07031831 0.70496222 1
C C4 1 0.70408704 0.57446970 0.18315819 1
C C5 1 0.80287315 0.93954238 0.41377604 1
C C6 1 0.49721577 0.25815316 0.42012655 1
C C7 1 0.01064340 0.25710669 0.17727125 1
| -154.195252 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37516000
_cell_length_b 4.18985000
_cell_length_c 4.66323087
_cell_angle_alpha 65.19433749
_cell_angle_beta 78.81964305
_cell_angle_gamma 75.62132000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.68267753
_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 0.38423782 0.61731485 0.56734048 1.0
C C1 1 0.61576218 0.38268515 0.43265952 1.0
C C2 1 0.90469232 0.09290735 0.59337452 1.0
C C3 1 0.09530768 0.90709265 0.40662548 1.0
C C4 1 0.06574442 0.93287556 0.88443582 1.0
C C5 1 0.93425558 0.06712444 0.11556418 1.0
C C6 1 0.62190479 0.37959066 0.12140417 1.0
C C7 1 0.37809521 0.62040934 0.87859583 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.7054851,
0.94181366,
0.86606286
],
[
0.8023285,
0.57250299,
0.73138189
],
[
0.25197364,
0.4434402,
0.8920969
],
[
0.2552542,
0.07031831,
0.70496222
],
[
0.70408704,
0.5744697,
0.18315819
],
[
0.80287315,
0.93954238,
0.41377604
],
[
0.49721577,
0.25815316,
0.42012655
],
[
0.0106434,
0.25710669,
0.17727125
]
] |
[
[
2.720910553550283,
0,
-1.9970855728232315
],
[
-0.30105408395014793,
3.5723105610074484,
-2.1685955632048093
],
[
0,
0,
5.93447
]
] |
[
true,
true,
true
] |
C-113064-8679-51
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43136000
_cell_length_b 4.86369000
_cell_length_c 5.65719000
_cell_angle_alpha 89.71518000
_cell_angle_beta 92.69344000
_cell_angle_gamma 59.79950000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.72273732
_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 0.73380872 0.69153976 0.78977060 1
C C1 1 0.73380872 0.19153976 0.78977060 1
C C2 1 0.54968426 -0.01061717 0.28887838 1
C C3 1 0.54968426 0.48938283 0.28887838 1
C C4 1 0.40039221 1.02453622 0.79015560 1
C C5 1 0.21618796 0.32241049 0.28908531 1
C C6 1 0.21618796 0.82241049 0.28908531 1
C C7 1 0.40039221 0.52453622 0.79015560 1
| -154.464389 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20272913
_cell_length_b 2.43184500
_cell_length_c 5.65719000
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.28186683
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.72384101
_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 0.36912927 0.50000000 0.24965736 1.0
C C1 1 0.46119150 0.00000000 0.75054957 1.0
C C2 1 0.03880850 0.50000000 0.24945043 1.0
C C3 1 0.13087073 0.00000000 0.75034264 1.0
C C4 1 0.86912927 0.00000000 0.24965736 1.0
C C5 1 0.96119150 0.50000000 0.75054957 1.0
C C6 1 0.53880850 0.00000000 0.24945043 1.0
C C7 1 0.63087073 0.50000000 0.75034264 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.73380872,
0.69153976,
0.7897706
],
[
0.73380872,
0.19153976,
0.7897706
],
[
0.54968426,
0.98938283,
0.28887838
],
[
0.54968426,
0.48938283,
0.28887838
],
[
0.40039221,
0.02453622000000011,
0.7901556
],
[
0.21618796,
0.32241049,
0.28908531
],
[
0.21618796,
0.82241049,
0.28908531
],
[
0.40039221,
0.52453622,
0.7901556
]
] |
[
[
2.4286739837347087,
0,
-0.11425467312184663
],
[
2.4504129845415803,
4.201234588580942,
0.024177530914997268
],
[
0,
0,
5.65719
]
] |
[
true,
true,
true
] |
C-142803-3273-22
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47426000
_cell_length_b 5.76703000
_cell_length_c 4.87109000
_cell_angle_alpha 94.73100000
_cell_angle_beta 94.22171000
_cell_angle_gamma 96.93155000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.51734816
_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 0.80421314 0.48227058 0.22699406 1
C C1 1 1.32738902 0.86715760 0.46297028 1
C C2 1 0.48698180 -0.08538609 0.83801816 1
C C3 1 0.29234560 0.48373797 0.05706094 1
C C4 1 0.07514698 0.03996534 -0.04383292 1
C C5 1 0.80064554 0.58477336 0.69190569 1
C C6 1 0.21222758 1.08676719 0.28645376 1
C C7 1 1.20118716 0.27341909 0.83998080 1
C C8 1 0.74451671 0.23989677 0.36618504 1
C C9 1 -0.28394196 0.32130097 0.67059554 1
C C10 1 0.80671361 0.70662754 0.43502010 1
C C11 1 0.35582402 0.66018277 0.85138795 1
| -154.132752 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47426000
_cell_length_b 4.87109000
_cell_length_c 5.76703000
_cell_angle_alpha 94.73100000
_cell_angle_beta 96.93155000
_cell_angle_gamma 94.22171000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.51734816
_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 0.19578686 0.77300594 0.51772942 1.0
C C1 1 0.67261098 0.53702972 0.13284240 1.0
C C2 1 0.51301820 0.16198184 0.08538609 1.0
C C3 1 0.70765440 0.94293906 0.51626203 1.0
C C4 1 0.92485302 0.04383292 0.96003466 1.0
C C5 1 0.19935446 0.30809431 0.41522664 1.0
C C6 1 0.78777242 0.71354624 0.91323281 1.0
C C7 1 0.79881284 0.16001920 0.72658091 1.0
C C8 1 0.25548329 0.63381496 0.76010323 1.0
C C9 1 0.28394196 0.32940446 0.67869903 1.0
C C10 1 0.19328639 0.56497990 0.29337246 1.0
C C11 1 0.64417598 0.14861205 0.33981723 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.80421314,
0.48227058,
0.22699406
],
[
0.32738902000000003,
0.8671576,
0.46297028
],
[
0.4869818,
0.91461391,
0.83801816
],
[
0.2923456,
0.48373797,
0.05706094
],
[
0.07514698,
0.03996534,
0.95616708
],
[
0.80064554,
0.58477336,
0.69190569
],
[
0.21222758,
0.08676719,
0.28645376
],
[
0.20118715999999992,
0.27341909,
0.8399808
],
[
0.74451671,
0.23989677,
0.36618504
],
[
0.7160580400000001,
0.32130097,
0.67059554
],
[
0.80671361,
0.70662754,
0.4350201
],
[
0.35582402,
0.66018277,
0.85138795
]
] |
[
[
2.467546478688669,
0,
-0.18214533513420064
],
[
-0.7329897299279896,
5.700448814769634,
-0.47565153937685656
],
[
0,
0,
4.87109
]
] |
[
true,
true,
true
] |
C-134183-9440-50
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49438000
_cell_length_b 3.42165000
_cell_length_c 7.20777000
_cell_angle_alpha 61.76176000
_cell_angle_beta 80.06961000
_cell_angle_gamma 68.61762000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.46579052
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.23145139 0.91141156 0.51923814 1
C C1 1 0.01171667 0.41293819 0.46407800 1
C C2 1 0.81751838 0.39847701 0.85867077 1
C C3 1 0.01110373 0.85831265 0.01912274 1
C C4 1 0.42497757 0.69168824 0.35869617 1
C C5 1 0.42479809 -0.07411707 0.12487858 1
C C6 1 0.81796561 0.63248198 0.62484247 1
C C7 1 0.23125017 0.46636244 -0.03579506 1
| -154.087653 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49438000
_cell_length_b 6.37226188
_cell_length_c 6.34996812
_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 100.93174362
_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 0.50000000 0.39013264 0.02758007 1.0
C C1 1 0.50000000 0.60986736 0.97241993 1.0
C C2 1 0.00000000 0.30338168 0.36701270 1.0
C C3 1 0.50000000 0.60986736 0.52758007 1.0
C C4 1 0.50000000 0.19661832 0.86701270 1.0
C C5 1 0.50000000 0.19661832 0.63298730 1.0
C C6 1 0.00000000 0.30338168 0.13298730 1.0
C C7 1 0.50000000 0.39013264 0.47241993 1.0
C C8 1 0.00000000 0.89013264 0.02758007 1.0
C C9 1 0.00000000 0.10986736 0.97241993 1.0
C C10 1 0.50000000 0.80338168 0.36701270 1.0
C C11 1 0.00000000 0.10986736 0.52758007 1.0
C C12 1 0.00000000 0.69661832 0.86701270 1.0
C C13 1 0.00000000 0.69661832 0.63298730 1.0
C C14 1 0.50000000 0.80338168 0.13298730 1.0
C C15 1 0.00000000 0.89013264 0.47241993 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.23145138999999992,
0.91141156,
0.51923814
],
[
0.01171667,
0.41293819,
0.464078
],
[
0.81751838,
0.39847701,
0.85867077
],
[
0.01110373,
0.85831265,
0.01912274
],
[
0.42497757,
0.69168824,
0.35869617
],
[
0.42479809,
0.92588293,
0.12487858
],
[
0.81796561,
0.63248198,
0.62484247
],
[
0.23125017,
0.46636244,
0.96420494
]
] |
[
[
2.4570091874605438,
0,
0.4301597809355013
],
[
0.983044309381741,
2.849635945388043,
1.6189155589605566
],
[
0,
0,
7.20777
]
] |
[
true,
true,
true
] |
C-193918-9298-26
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70825000
_cell_length_b 4.97612000
_cell_length_c 4.68876000
_cell_angle_alpha 96.17847000
_cell_angle_beta 102.62894000
_cell_angle_gamma 118.92033000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 90.85200394
_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 0.83735417 0.60992685 0.58079636 1
C C1 1 0.41480206 0.77599449 1.09345989 1
C C2 1 0.88033288 0.18560646 0.60946682 1
C C3 1 0.06433560 0.19673207 0.43316627 1
C C4 1 0.10795582 0.77203608 0.46171635 1
C C5 1 0.53073917 0.60497345 0.94946883 1
C C6 1 -0.00639396 0.11326500 0.89111307 1
C C7 1 0.37390727 0.24449867 0.90822513 1
C C8 1 0.62662235 0.26137698 0.47373251 1
C C9 1 0.15797823 0.62208892 0.22862069 1
C C10 1 0.78653376 0.75973811 0.81345621 1
C C11 1 0.57127914 0.13672144 0.13414606 1
C C12 1 0.95126751 0.26811220 0.15118181 1
C C13 1 0.31799009 0.12096758 0.56845722 1
| -154.153442 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68876000
_cell_length_b 4.70825000
_cell_length_c 4.92639473
_cell_angle_alpha 62.14438908
_cell_angle_beta 71.47811406
_cell_angle_gamma 77.37106000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 90.85200394
_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 0.55954001 0.55424621 0.08105462 1.0
C C1 1 0.07220354 0.14286596 0.91498698 1.0
C C2 1 0.58821046 0.08694711 0.50537501 1.0
C C3 1 0.41178954 0.91305289 0.49462499 1.0
C C4 1 0.44045999 0.44575379 0.91894538 1.0
C C5 1 0.92779646 0.85713404 0.08501302 1.0
C C6 1 0.86985671 0.90133249 0.57771647 1.0
C C7 1 0.88696877 0.65226493 0.44648280 1.0
C C8 1 0.45247615 0.41642816 0.42960449 1.0
C C9 1 0.20736433 0.24578422 0.06889255 1.0
C C10 1 0.79263567 0.75421578 0.93110745 1.0
C C11 1 0.11303123 0.34773507 0.55351720 1.0
C C12 1 0.13014329 0.09866751 0.42228353 1.0
C C13 1 0.54752385 0.58357184 0.57039551 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.83735417,
0.60992685,
0.58079636
],
[
0.41480206,
0.77599449,
0.0934598900000001
],
[
0.88033288,
0.18560646,
0.60946682
],
[
0.0643356,
0.19673207,
0.43316627
],
[
0.10795582,
0.77203608,
0.46171635
],
[
0.53073917,
0.60497345,
0.94946883
],
[
0.99360604,
0.113265,
0.89111307
],
[
0.37390727,
0.24449867,
0.90822513
],
[
0.62662235,
0.26137698,
0.47373251
],
[
0.15797823,
0.62208892,
0.22862069
],
[
0.78653376,
0.75973811,
0.81345621
],
[
0.57127914,
0.13672144,
0.13414606
],
[
0.95126751,
0.2681122,
0.15118181
],
[
0.31799009,
0.12096758,
0.56845722
]
] |
[
[
4.594340735520859,
0,
-1.0293936411468887
],
[
-2.586075596950459,
4.217482668020824,
-0.5355587794082736
],
[
0,
0,
4.68876
]
] |
[
true,
true,
true
] |
C-134208-315-61
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48302000
_cell_length_b 5.45095000
_cell_length_c 5.97407000
_cell_angle_alpha 65.84933000
_cell_angle_beta 101.90356000
_cell_angle_gamma 89.87333000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.85370470
_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 0.75502338 0.37066839 0.61729761 1
C C1 1 0.09230849 0.07458882 0.29095371 1
C C2 1 0.73627986 0.66686340 0.58621613 1
C C3 1 0.41902919 0.41724788 0.94622262 1
C C4 1 1.07343533 0.62020385 0.25735733 1
C C5 1 0.40001273 0.96292716 -0.08753519 1
C C6 1 0.33263653 0.25405551 0.77323780 1
C C7 1 0.55974884 0.23235329 0.22769140 1
C C8 1 0.87687805 0.59411853 0.86417013 1
C C9 1 0.15859496 0.78355704 0.43045980 1
C C10 1 0.93300024 0.80513982 -0.02393665 1
C C11 1 0.61638110 0.44329961 0.33965211 1
| -154.167839 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.69122394
_cell_length_b 2.48302000
_cell_length_c 5.45095000
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.74610240
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 143.70779856
_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 0.99062824 0.50000000 0.85190250 1.0
C C1 1 0.15380019 0.00000000 0.55582292 1.0
C C2 1 0.00937176 0.50000000 0.14809750 1.0
C C3 1 0.82616574 0.00000000 0.89848198 1.0
C C4 1 0.17383426 0.00000000 0.10151802 1.0
C C5 1 0.84619981 0.00000000 0.44417708 1.0
C C6 1 0.91265814 0.00000000 0.73528961 1.0
C C7 1 0.18543135 0.50000000 0.71358739 1.0
C C8 1 0.86719198 0.50000000 0.07535263 1.0
C C9 1 0.08734186 0.00000000 0.26471039 1.0
C C10 1 0.81456865 0.50000000 0.28641261 1.0
C C11 1 0.13280802 0.50000000 0.92464737 1.0
C C12 1 0.49062824 0.00000000 0.85190250 1.0
C C13 1 0.65380019 0.50000000 0.55582292 1.0
C C14 1 0.50937176 0.00000000 0.14809750 1.0
C C15 1 0.32616574 0.50000000 0.89848198 1.0
C C16 1 0.67383426 0.50000000 0.10151802 1.0
C C17 1 0.34619981 0.50000000 0.44417708 1.0
C C18 1 0.41265814 0.50000000 0.73528961 1.0
C C19 1 0.68543135 0.00000000 0.71358739 1.0
C C20 1 0.36719198 0.00000000 0.07535263 1.0
C C21 1 0.58734186 0.50000000 0.26471039 1.0
C C22 1 0.31456865 0.00000000 0.28641261 1.0
C C23 1 0.63280802 0.00000000 0.92464737 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.75502338,
0.37066839,
0.61729761
],
[
0.09230849,
0.07458882,
0.29095371
],
[
0.73627986,
0.6668634,
0.58621613
],
[
0.41902919,
0.41724788,
0.94622262
],
[
0.07343532999999991,
0.62020385,
0.25735733
],
[
0.40001273,
0.96292716,
0.91246481
],
[
0.33263653,
0.25405551,
0.7732378
],
[
0.55974884,
0.23235329,
0.2276914
],
[
0.87687805,
0.59411853,
0.86417013
],
[
0.15859496,
0.78355704,
0.4304598
],
[
0.93300024,
0.80513982,
0.97606335
],
[
0.6163811,
0.44329961,
0.33965211
]
] |
[
[
2.429625562465692,
0,
-0.5121600790897987
],
[
0.48243498094721765,
4.950391080575037,
2.2301884541494634
],
[
0,
0,
5.97407
]
] |
[
true,
true,
true
] |
C-193944-7687-35
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46288000
_cell_length_b 3.38999000
_cell_length_c 6.09028000
_cell_angle_alpha 60.19677000
_cell_angle_beta 78.32881000
_cell_angle_gamma 68.73906000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.10482856
_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 0.69599750 0.22998017 0.62209549 1
C C1 1 0.65668097 1.02466471 0.89752782 1
C C2 1 0.29084769 0.16640205 0.49606135 1
C C3 1 0.11285583 0.71935429 0.29945030 1
C C4 1 1.14100111 -0.07073314 0.02390038 1
C C5 1 0.51899389 0.78229972 0.42550516 1
| -154.161071 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31852690
_cell_length_b 2.46288000
_cell_length_c 5.29721489
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.22831885
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.20968582
_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 0.79179363 0.00000000 0.83867740 1.0
C C1 1 0.75673520 0.00000000 0.56324507 1.0
C C2 1 0.88659976 0.50000000 0.96471154 1.0
C C3 1 0.20820637 0.00000000 0.16132260 1.0
C C4 1 0.74326480 0.50000000 0.43675493 1.0
C C5 1 0.11340024 0.50000000 0.03528846 1.0
C C6 1 0.29179363 0.50000000 0.83867740 1.0
C C7 1 0.25673520 0.50000000 0.56324507 1.0
C C8 1 0.38659976 0.00000000 0.96471154 1.0
C C9 1 0.70820637 0.50000000 0.16132260 1.0
C C10 1 0.24326480 0.00000000 0.43675493 1.0
C C11 1 0.61340024 0.00000000 0.03528846 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.6959975,
0.22998017,
0.62209549
],
[
0.65668097,
0.024664709999999923,
0.89752782
],
[
0.29084769,
0.16640205,
0.49606135
],
[
0.11285583,
0.71935429,
0.2994503
],
[
0.14100110999999993,
0.92926686,
0.02390038
],
[
0.51899389,
0.78229972,
0.42550516
]
] |
[
[
2.411959104412072,
0,
0.49822803317729747
],
[
0.9071735197458709,
2.798244388909057,
1.6849025921728722
],
[
0,
0,
6.09028
]
] |
[
true,
true,
true
] |
C-142751-9264-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51156000
_cell_length_b 6.00837000
_cell_length_c 4.85905000
_cell_angle_alpha 82.47139000
_cell_angle_beta 107.73047000
_cell_angle_gamma 96.61994000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.01891810
_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 0.37763881 0.97422738 0.14867154 1
C C1 1 0.55442199 0.64486170 1.00111188 1
C C2 1 0.99051673 0.48832814 1.00579433 1
C C3 1 0.21252011 0.46408431 0.53781226 1
C C4 1 0.71865059 0.13914383 0.68180055 1
C C5 1 0.80248947 0.38725479 0.71548210 1
C C6 1 0.85385612 0.82212328 0.21141352 1
C C7 1 0.52856417 0.17549135 0.32923723 1
C C8 1 1.12693518 0.70700545 0.49253034 1
C C9 1 0.26036076 1.02203467 0.80934958 1
C C10 1 0.04629562 0.32412470 0.27803858 1
C C11 1 0.29204235 0.79255799 0.74029329 1
| -154.18895 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51156000
_cell_length_b 4.74185843
_cell_length_c 6.00837000
_cell_angle_alpha 94.19774407
_cell_angle_beta 96.61994000
_cell_angle_gamma 102.56759152
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.01891810
_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 0.22896727 0.85132846 0.97422738 1.0
C C1 1 0.55331011 0.99888812 0.64486170 1.0
C C2 1 0.98472240 0.99420567 0.48832814 1.0
C C3 1 0.67470785 0.46218774 0.46408431 1.0
C C4 1 0.03685004 0.31819945 0.13914383 1.0
C C5 1 0.08700737 0.28451790 0.38725479 1.0
C C6 1 0.64244260 0.78858648 0.82212328 1.0
C C7 1 0.19932694 0.67076277 0.17549135 1.0
C C8 1 0.63440484 0.50746966 0.70700545 1.0
C C9 1 0.45101118 0.19065042 0.02203467 1.0
C C10 1 0.76825704 0.72196142 0.32412470 1.0
C C11 1 0.55174906 0.25970671 0.79255799 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.37763881,
0.97422738,
0.14867154
],
[
0.55442199,
0.6448617,
0.001111880000000065
],
[
0.99051673,
0.48832814,
0.00579433000000007
],
[
0.21252011,
0.46408431,
0.53781226
],
[
0.71865059,
0.13914383,
0.68180055
],
[
0.80248947,
0.38725479,
0.7154821
],
[
0.85385612,
0.82212328,
0.21141352
],
[
0.52856417,
0.17549135,
0.32923723
],
[
0.12693518000000004,
0.70700545,
0.49253034
],
[
0.26036076,
0.022034670000000034,
0.80934958
],
[
0.04629562,
0.3241247,
0.27803858
],
[
0.29204235,
0.79255799,
0.74029329
]
] |
[
[
2.3922600491149213,
0,
-0.764869590851063
],
[
-0.47550788876726907,
5.93756520086866,
0.7872241040857506
],
[
0,
0,
4.85905
]
] |
[
true,
true,
true
] |
C-193948-359-27
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43244000
_cell_length_b 6.07973000
_cell_length_c 4.70225000
_cell_angle_alpha 70.55927000
_cell_angle_beta 69.55005000
_cell_angle_gamma 88.94450000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 86.16819835
_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 0.32642479 0.56297215 0.47600098 1
C C1 1 0.68990356 0.92347710 0.07034119 1
C C2 1 0.40850984 0.80628661 0.93060433 1
C C3 1 1.13449461 1.00045043 0.82684338 1
C C4 1 0.71740638 0.73455025 0.36333770 1
C C5 1 0.91399301 0.32305538 0.02652409 1
C C6 1 0.70853459 0.71859627 0.69221927 1
C C7 1 0.11206217 0.61199165 0.24199690 1
C C8 1 0.48751833 0.33069474 0.53491379 1
C C9 1 0.93579464 0.34961015 0.32607709 1
C C10 1 0.28911825 0.20574896 0.89420600 1
C C11 1 0.52038469 0.14598867 0.12389844 1
C C12 1 0.95956244 0.55101090 0.76658966 1
C C13 1 0.23485709 0.17348133 0.45084068 1
| -154.071718 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43244000
_cell_length_b 4.70225000
_cell_length_c 6.07973000
_cell_angle_alpha 109.44073000
_cell_angle_beta 88.94450000
_cell_angle_gamma 110.44995000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 86.16819835
_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 0.32642479 0.52399902 0.56297215 1.0
C C1 1 0.68990356 0.92965881 0.92347710 1.0
C C2 1 0.40850984 0.06939567 0.80628661 1.0
C C3 1 0.13449461 0.17315662 0.00045043 1.0
C C4 1 0.71740638 0.63666230 0.73455025 1.0
C C5 1 0.91399301 0.97347591 0.32305538 1.0
C C6 1 0.70853459 0.30778073 0.71859627 1.0
C C7 1 0.11206217 0.75800310 0.61199165 1.0
C C8 1 0.48751833 0.46508621 0.33069474 1.0
C C9 1 0.93579464 0.67392291 0.34961015 1.0
C C10 1 0.28911825 0.10579400 0.20574896 1.0
C C11 1 0.52038469 0.87610156 0.14598867 1.0
C C12 1 0.95956244 0.23341034 0.55101090 1.0
C C13 1 0.23485709 0.54915932 0.17348133 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.32642479,
0.56297215,
0.47600098
],
[
0.68990356,
0.9234771,
0.07034119
],
[
0.40850984,
0.80628661,
0.93060433
],
[
0.13449460999999996,
0.00045042999999989064,
0.82684338
],
[
0.71740638,
0.73455025,
0.3633377
],
[
0.91399301,
0.32305538,
0.02652409
],
[
0.70853459,
0.71859627,
0.69221927
],
[
0.11206217,
0.61199165,
0.2419969
],
[
0.48751833,
0.33069474,
0.53491379
],
[
0.93579464,
0.34961015,
0.32607709
],
[
0.28911825,
0.20574896,
0.894206
],
[
0.52038469,
0.14598867,
0.12389844
],
[
0.95956244,
0.5510109,
0.76658966
],
[
0.23485709,
0.17348133,
0.45084068
]
] |
[
[
3.2161199117951518,
0,
1.199256880970356
],
[
-0.6350243014884711,
5.697824451324531,
2.023526014487428
],
[
0,
0,
4.70225
]
] |
[
true,
true,
true
] |
C-28238-1215-25
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48269000
_cell_length_b 4.26726000
_cell_length_c 6.07004000
_cell_angle_alpha 117.72024000
_cell_angle_beta 89.99553000
_cell_angle_gamma 90.00475000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.92708707
_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 0.75870341 0.04135491 0.69496741 1
C C1 1 0.25910319 0.45929583 0.08877289 1
C C2 1 0.25928952 0.20568560 0.42189601 1
C C3 1 0.75890894 0.74232404 0.76203928 1
C C4 1 0.25869848 0.27209980 0.80586817 1
C C5 1 0.75919472 0.99603391 0.42884135 1
C C6 1 0.75922649 0.92995742 0.04543559 1
C C7 1 0.25926699 0.16037193 0.15573260 1
C C8 1 0.25888653 0.51531843 0.68119861 1
C C9 1 0.75918322 0.68657083 0.17009307 1
| -154.399179 | 11 | 11 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26726000
_cell_length_b 2.48269000
_cell_length_c 5.56395603
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.03938571
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.92708732
_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 0.67087409 0.25000000 0.73038260 1.0
C C1 1 0.69500953 0.75000000 0.33657711 1.0
C C2 1 0.10827618 0.75000000 0.00345399 1.0
C C3 1 0.30499047 0.25000000 0.66342289 1.0
C C4 1 0.79071822 0.75000000 0.61948183 1.0
C C5 1 0.89172382 0.25000000 0.99654601 1.0
C C6 1 0.20928178 0.25000000 0.38051817 1.0
C C7 1 0.32912591 0.75000000 0.26961740 1.0
C C8 1 0.15860641 0.75000000 0.74415139 1.0
C C9 1 0.84139359 0.25000000 0.25584861 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.75870341,
0.04135491,
0.69496741
],
[
0.25910319,
0.45929583,
0.08877289
],
[
0.25928952,
0.2056856,
0.42189601
],
[
0.75890894,
0.74232404,
0.76203928
],
[
0.25869848,
0.2720998,
0.80586817
],
[
0.75919472,
0.99603391,
0.42884135
],
[
0.75922649,
0.92995742,
0.04543559
],
[
0.25926699,
0.16037193,
0.1557326
],
[
0.25888653,
0.51531843,
0.68119861
],
[
0.75918322,
0.68657083,
0.17009307
]
] |
[
[
2.482689992444516,
0,
0.00019369008298758837
],
[
-0.00019891202027245609,
3.7775038459104158,
-1.9849364126253597
],
[
0,
0,
6.07004
]
] |
[
true,
true,
true
] |
C-13677-4233-52
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48519000
_cell_length_b 4.68090000
_cell_length_c 4.08537000
_cell_angle_alpha 83.35469000
_cell_angle_beta 90.00072000
_cell_angle_gamma 74.60754000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.48883225
_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 0.05123001 -0.15247783 0.49899360 1
C C1 1 0.55195264 0.84546861 0.27303400 1
C C2 1 0.88206565 0.18805760 0.56755810 1
C C3 1 0.66760575 0.61721534 0.03095694 1
C C4 1 0.16906689 0.61479250 0.80548004 1
C C5 1 0.39517095 0.15910433 0.09241667 1
C C6 1 0.82322742 0.30373840 0.21201759 1
C C7 1 0.33957499 0.27397564 0.73675005 1
| -154.368702 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02599545
_cell_length_b 2.48519000
_cell_length_c 4.08537000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.89392095
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.97766455
_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 0.05744639 0.00000000 0.65324322 1.0
C C1 1 0.05641961 0.50000000 0.87920282 1.0
C C2 1 0.72771411 0.50000000 0.58467872 1.0
C C3 1 0.94358039 0.50000000 0.12079718 1.0
C C4 1 0.94255361 0.00000000 0.34675678 1.0
C C5 1 0.71323747 0.00000000 0.05982015 1.0
C C6 1 0.78676253 0.50000000 0.94017985 1.0
C C7 1 0.77228589 0.00000000 0.41532128 1.0
C C8 1 0.55744639 0.50000000 0.65324322 1.0
C C9 1 0.55641961 0.00000000 0.87920282 1.0
C C10 1 0.22771411 0.00000000 0.58467872 1.0
C C11 1 0.44358039 0.00000000 0.12079718 1.0
C C12 1 0.44255361 0.50000000 0.34675678 1.0
C C13 1 0.21323747 0.50000000 0.05982015 1.0
C C14 1 0.28676253 0.00000000 0.94017985 1.0
C C15 1 0.27228589 0.50000000 0.41532128 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.05123001,
0.84752217,
0.4989936
],
[
0.55195264,
0.84546861,
0.273034
],
[
0.88206565,
0.1880576,
0.5675581
],
[
0.66760575,
0.61721534,
0.03095694
],
[
0.16906689,
0.6147925,
0.80548004
],
[
0.39517095,
0.15910433,
0.09241667
],
[
0.82322742,
0.3037384,
0.21201759
],
[
0.33957499,
0.27397564,
0.73675005
]
] |
[
[
2.485189999803777,
0,
-0.000031229818585999605
],
[
1.2424545475460962,
4.480369120496052,
0.5416863034888932
],
[
0,
0,
4.08537
]
] |
[
true,
true,
true
] |
C-126169-9026-34
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47862000
_cell_length_b 5.86863000
_cell_length_c 8.00059000
_cell_angle_alpha 51.70985000
_cell_angle_beta 72.07258000
_cell_angle_gamma 77.83358000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 86.87647084
_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 0.20552503 1.06909749 0.63634057 1
C C1 1 0.29980117 0.47477654 0.84323332 1
C C2 1 0.61441828 0.72782250 0.40396959 1
C C3 1 0.43826586 0.21214600 0.83699938 1
C C4 1 0.38322000 0.89925940 1.04876121 1
C C5 1 1.04819110 0.26465237 0.69916177 1
C C6 1 0.78107648 0.86430921 0.16960936 1
C C7 1 0.55296478 0.69492914 0.97988654 1
C C8 1 0.04709243 0.60138745 0.53380456 1
C C9 1 0.72039927 0.90103320 0.70581465 1
C C10 1 1.09400343 0.51017088 0.03287597 1
C C11 1 -0.15145525 0.63905042 0.71261044 1
C C12 1 0.04790333 0.20539491 0.23428568 1
C C13 1 0.58977541 0.05459210 0.26803186 1
| -154.091417 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.47363729
_cell_length_b 2.47862000
_cell_length_c 7.61215568
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.61814935
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C28
_cell_volume 173.75341255
_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 0.65813440 0.50000000 0.36365943 1.0
C C1 1 0.36097393 0.50000000 0.15676668 1.0
C C2 1 0.48749691 0.50000000 0.59603041 1.0
C C3 1 0.22965866 0.50000000 0.16300062 1.0
C C4 1 0.07321536 0.50000000 0.95123879 1.0
C C5 1 0.75591184 0.50000000 0.30083823 1.0
C C6 1 0.55574026 0.50000000 0.83039064 1.0
C C7 1 0.47105023 0.00000000 0.02011346 1.0
C C8 1 0.42427938 0.00000000 0.46619544 1.0
C C9 1 0.57410226 0.00000000 0.29418535 1.0
C C10 1 0.87867110 0.00000000 0.96712403 1.0
C C11 1 0.44311087 0.00000000 0.28738956 1.0
C C12 1 0.72628311 0.00000000 0.76571432 1.0
C C13 1 0.65088171 0.50000000 0.73196814 1.0
C C14 1 0.15813440 0.00000000 0.36365943 1.0
C C15 1 0.86097393 0.00000000 0.15676668 1.0
C C16 1 0.98749690 0.00000000 0.59603041 1.0
C C17 1 0.72965866 0.00000000 0.16300062 1.0
C C18 1 0.57321536 0.00000000 0.95123879 1.0
C C19 1 0.25591184 0.00000000 0.30083823 1.0
C C20 1 0.05574026 0.00000000 0.83039064 1.0
C C21 1 0.97105023 0.50000000 0.02011346 1.0
C C22 1 0.92427938 0.50000000 0.46619544 1.0
C C23 1 0.07410226 0.50000000 0.29418535 1.0
C C24 1 0.37867110 0.50000000 0.96712403 1.0
C C25 1 0.94311086 0.50000000 0.28738956 1.0
C C26 1 0.22628311 0.50000000 0.76571432 1.0
C C27 1 0.15088171 0.00000000 0.73196814 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.20552503,
0.0690974900000001,
0.63634057
],
[
0.29980117,
0.47477654,
0.84323332
],
[
0.61441828,
0.7278225,
0.40396959
],
[
0.43826586,
0.212146,
0.83699938
],
[
0.38322,
0.8992594,
0.04876121000000011
],
[
0.04819109999999993,
0.26465237,
0.69916177
],
[
0.78107648,
0.86430921,
0.16960936
],
[
0.55296478,
0.69492914,
0.97988654
],
[
0.04709243,
0.60138745,
0.53380456
],
[
0.72039927,
0.9010332,
0.70581465
],
[
0.09400343000000011,
0.51017088,
0.03287597
],
[
0.84854475,
0.63905042,
0.71261044
],
[
0.04790333,
0.20539491,
0.23428568
],
[
0.58977541,
0.0545921,
0.26803186
]
] |
[
[
2.3582760674855057,
0,
0.7629489458181964
],
[
0.1234733961552545,
4.604532171098094,
3.6364620007178066
],
[
0,
0,
8.00059
]
] |
[
true,
true,
true
] |
C-106837-6296-53
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48435000
_cell_length_b 3.82438000
_cell_length_c 5.98274000
_cell_angle_alpha 59.61632000
_cell_angle_beta 77.95826000
_cell_angle_gamma 71.02118000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.30216781
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.07442336 0.70950320 0.69811134 1
C C1 1 0.56301335 0.28464097 0.14294074 1
C C2 1 1.11136685 0.35556952 0.97774312 1
C C3 1 0.31320880 0.00977744 0.92001311 1
C C4 1 0.35058010 0.65599907 1.19948850 1
C C5 1 -0.13830577 1.08043829 0.75492173 1
C C6 1 0.68688507 0.59243210 0.59208742 1
C C7 1 0.73842124 0.77231431 0.30567594 1
| -154.221431 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23296539
_cell_length_b 2.48435000
_cell_length_c 5.22244426
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.32019448
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.60438393
_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 0.36201489 0.50000000 0.75068858 1.0
C C1 1 0.35203130 0.00000000 0.30585918 1.0
C C2 1 0.39916584 0.50000000 0.47105680 1.0
C C3 1 0.10083416 0.00000000 0.52894320 1.0
C C4 1 0.13798511 0.00000000 0.24931142 1.0
C C5 1 0.14796870 0.50000000 0.69414082 1.0
C C6 1 0.47356240 0.00000000 0.85671250 1.0
C C7 1 0.52643760 0.00000000 0.14328750 1.0
C C8 1 0.86201489 0.00000000 0.75068858 1.0
C C9 1 0.85203130 0.50000000 0.30585918 1.0
C C10 1 0.89916584 0.00000000 0.47105680 1.0
C C11 1 0.60083416 0.50000000 0.52894320 1.0
C C12 1 0.63798511 0.50000000 0.24931142 1.0
C C13 1 0.64796870 0.00000000 0.69414082 1.0
C C14 1 0.97356240 0.50000000 0.85671250 1.0
C C15 1 0.02643760 0.50000000 0.14328750 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.07442335999999994,
0.7095032,
0.69811134
],
[
0.56301335,
0.28464097,
0.14294074
],
[
0.11136685000000002,
0.35556952,
0.97774312
],
[
0.3132088,
0.00977744,
0.92001311
],
[
0.3505801,
0.65599907,
0.19948849999999996
],
[
0.86169423,
0.08043829000000002,
0.75492173
],
[
0.68688507,
0.5924321,
0.59208742
],
[
0.73842124,
0.77231431,
0.30567594
]
] |
[
[
2.4296840581015022,
0,
0.5182955723401613
],
[
0.8591164579445395,
3.1853076960118076,
1.9343257682760615
],
[
0,
0,
5.98274
]
] |
[
true,
true,
true
] |
C-142775-4731-31
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45655000
_cell_length_b 3.66110000
_cell_length_c 6.48490000
_cell_angle_alpha 79.33027000
_cell_angle_beta 100.88898000
_cell_angle_gamma 70.39711000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.96997678
_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 0.68084765 0.69994909 0.95070816 1
C C1 1 0.28231825 0.81914854 0.27359841 1
C C2 1 0.43345508 -0.05447019 0.70096721 1
C C3 1 0.83436137 0.81870128 0.37844711 1
C C4 1 0.26276547 0.34153783 0.75314634 1
C C5 1 0.85383820 0.30445436 0.89860312 1
C C6 1 0.14483197 0.85769510 0.03743489 1
C C7 1 -0.03239050 0.78820218 0.61386105 1
| -154.280251 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89780918
_cell_length_b 2.45655000
_cell_length_c 6.37551890
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.82013523
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 103.93996791
_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 0.99909407 0.00000000 0.37512952 1.0
C C1 1 0.27804923 0.00000000 0.05223927 1.0
C C2 1 0.00090593 0.00000000 0.62487048 1.0
C C3 1 0.22195077 0.50000000 0.94776073 1.0
C C4 1 0.27708062 0.50000000 0.57269134 1.0
C C5 1 0.22291938 0.00000000 0.42730866 1.0
C C6 1 0.87685770 0.50000000 0.28840279 1.0
C C7 1 0.12314230 0.50000000 0.71159721 1.0
C C8 1 0.49909407 0.50000000 0.37512952 1.0
C C9 1 0.77804923 0.50000000 0.05223927 1.0
C C10 1 0.50090593 0.50000000 0.62487048 1.0
C C11 1 0.72195077 0.00000000 0.94776073 1.0
C C12 1 0.77708062 0.00000000 0.57269134 1.0
C C13 1 0.72291938 0.50000000 0.42730866 1.0
C C14 1 0.37685770 0.00000000 0.28840279 1.0
C C15 1 0.62314230 0.00000000 0.71159721 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.68084765,
0.69994909,
0.95070816
],
[
0.28231825,
0.81914854,
0.27359841
],
[
0.43345508,
0.94552981,
0.70096721
],
[
0.83436137,
0.81870128,
0.37844711
],
[
0.26276547,
0.34153783,
0.75314634
],
[
0.8538382,
0.30445436,
0.89860312
],
[
0.14483197,
0.8576951,
0.03743489
],
[
0.9676095,
0.78820218,
0.61386105
]
] |
[
[
2.412319975105784,
0,
-0.4640584448166301
],
[
1.3812134365099225,
3.3221124308866212,
0.6778433811383248
],
[
0,
0,
6.4849
]
] |
[
true,
true,
true
] |
C-145397-8330-33
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44791000
_cell_length_b 3.37262000
_cell_length_c 8.01432000
_cell_angle_alpha 109.56736000
_cell_angle_beta 72.14375000
_cell_angle_gamma 111.39830000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.74919516
_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 0.23177856 0.22562143 0.23948482 1
C C1 1 0.00134316 -0.19516777 0.75987057 1
C C2 1 0.32785114 0.69629586 0.37982999 1
C C3 1 0.54825357 0.71662870 0.66809943 1
C C4 1 0.90292630 -0.00773467 0.95137269 1
C C5 1 0.35919633 1.08426666 0.04251724 1
C C6 1 0.67875864 0.58145814 0.47127114 1
C C7 1 0.58247060 0.11235246 0.33189363 1
| -154.189334 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28028158
_cell_length_b 2.44791000
_cell_length_c 7.62826668
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.57694638
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 113.49866840
_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 0.83938320 0.00000000 0.11589316 1.0
C C1 1 0.04977780 0.50000000 0.59550741 1.0
C C2 1 0.10404599 0.50000000 0.97554799 1.0
C C3 1 0.09387957 0.00000000 0.68727855 1.0
C C4 1 0.95022220 0.50000000 0.40449259 1.0
C C5 1 0.40612043 0.50000000 0.31272145 1.0
C C6 1 0.16061680 0.00000000 0.88410684 1.0
C C7 1 0.89595401 0.50000000 0.02445201 1.0
C C8 1 0.33938320 0.50000000 0.11589316 1.0
C C9 1 0.54977780 0.00000000 0.59550741 1.0
C C10 1 0.60404599 0.00000000 0.97554799 1.0
C C11 1 0.59387957 0.50000000 0.68727855 1.0
C C12 1 0.45022220 0.00000000 0.40449259 1.0
C C13 1 0.90612043 0.00000000 0.31272145 1.0
C C14 1 0.66061680 0.50000000 0.88410684 1.0
C C15 1 0.39595401 0.00000000 0.02445201 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.23177856,
0.22562143,
0.23948482
],
[
0.00134316,
0.80483223,
0.75987057
],
[
0.32785114,
0.69629586,
0.37982999
],
[
0.54825357,
0.7166287,
0.66809943
],
[
0.9029263,
0.99226533,
0.95137269
],
[
0.35919633,
0.08426665999999994,
0.04251724
],
[
0.67875864,
0.58145814,
0.47127114
],
[
0.5824706,
0.11235246,
0.33189363
]
] |
[
[
2.329991282560178,
0,
0.7506024189233442
],
[
-0.9288925166870586,
3.039056198902647,
-1.129540515764784
],
[
0,
0,
8.01432
]
] |
[
true,
true,
true
] |
C-90813-2847-52
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26916000
_cell_length_b 4.20409000
_cell_length_c 3.70171000
_cell_angle_alpha 111.61403000
_cell_angle_beta 76.26628000
_cell_angle_gamma 119.26905000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.74628062
_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 0.72844077 0.31348615 0.26651638 1
C C1 1 0.14547536 0.08537057 0.81016687 1
C C2 1 0.80965388 0.38542779 0.66594875 1
C C3 1 0.48228681 0.45417373 0.89720857 1
C C4 1 0.14675978 0.75388859 0.75103740 1
C C5 1 0.48485017 0.72452806 0.71082598 1
C C6 1 0.80729225 0.11491823 0.85168364 1
C C7 1 0.56354419 0.52558348 0.29619101 1
| -154.089936 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70171000
_cell_length_b 4.20409000
_cell_length_c 4.26916000
_cell_angle_alpha 60.73095000
_cell_angle_beta 76.26628000
_cell_angle_gamma 68.38597000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.74628062
_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 0.98516269 0.60604866 0.58244829 1.0
C C1 1 0.52881318 0.83416424 0.99948288 1.0
C C2 1 0.38459506 0.53410702 0.66366140 1.0
C C3 1 0.61540494 0.46589298 0.33633860 1.0
C C4 1 0.47118682 0.16583576 0.00051712 1.0
C C5 1 0.42947229 0.19500675 0.33885769 1.0
C C6 1 0.57052771 0.80499325 0.66114231 1.0
C C7 1 0.01483731 0.39395134 0.41755171 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.72844077,
0.31348615,
0.26651638
],
[
0.14547536,
0.08537057,
0.81016687
],
[
0.80965388,
0.38542779,
0.66594875
],
[
0.48228681,
0.45417373,
0.89720857
],
[
0.14675978,
0.75388859,
0.7510374
],
[
0.48485017,
0.72452806,
0.71082598
],
[
0.80729225,
0.11491823,
0.85168364
],
[
0.56354419,
0.52558348,
0.29619101
]
] |
[
[
4.1471028652455155,
0,
1.013540788854812
],
[
-1.7374520476586057,
3.5010733959563045,
-1.5485858666260341
],
[
0,
0,
3.70171
]
] |
[
true,
true,
true
] |
C-134166-3936-11
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45701000
_cell_length_b 3.66348000
_cell_length_c 6.45881000
_cell_angle_alpha 98.33442000
_cell_angle_beta 79.06539000
_cell_angle_gamma 70.44914000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.40789630
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.16310125 0.57507033 0.13596336 1
C C1 1 0.87665759 1.01039755 0.27250016 1
C C2 1 0.74910678 0.54908436 0.98952402 1
C C3 1 0.73521459 0.05292566 0.50956554 1
C C4 1 0.57142157 0.95120051 0.94052647 1
C C5 1 0.33902138 0.17394582 0.18565847 1
C C6 1 0.17535584 0.06821110 0.61587623 1
C C7 1 0.03463809 0.11339706 0.85316266 1
| -154.28528 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90452459
_cell_length_b 2.45701000
_cell_length_c 6.50152172
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.13551526
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 104.81584762
_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 0.78021691 0.50000000 0.57321967 1.0
C C1 1 0.13082170 0.00000000 0.70975647 1.0
C C2 1 0.21978309 0.50000000 0.42678033 1.0
C C3 1 0.22809033 0.00000000 0.94682185 1.0
C C4 1 0.99443337 0.50000000 0.37778278 1.0
C C5 1 0.00556663 0.50000000 0.62221722 1.0
C C6 1 0.27190967 0.50000000 0.05317815 1.0
C C7 1 0.36917830 0.50000000 0.29024353 1.0
C C8 1 0.28021691 0.00000000 0.57321967 1.0
C C9 1 0.63082170 0.50000000 0.70975647 1.0
C C10 1 0.71978309 0.00000000 0.42678033 1.0
C C11 1 0.72809033 0.50000000 0.94682185 1.0
C C12 1 0.49443337 0.00000000 0.37778278 1.0
C C13 1 0.50556663 0.00000000 0.62221722 1.0
C C14 1 0.77190967 0.00000000 0.05317815 1.0
C C15 1 0.86917830 0.00000000 0.29024353 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.16310124999999998,
0.57507033,
0.13596336
],
[
0.87665759,
0.010397549999999978,
0.27250016
],
[
0.74910678,
0.54908436,
0.98952402
],
[
0.73521459,
0.05292566,
0.50956554
],
[
0.57142157,
0.95120051,
0.94052647
],
[
0.33902138,
0.17394582,
0.18565847
],
[
0.17535584,
0.0682111,
0.61587623
],
[
0.03463809,
0.11339706,
0.85316266
]
] |
[
[
2.412401285289079,
0,
0.4660667107138196
],
[
1.3512212029815778,
3.363525053366453,
-0.5310237154677898
],
[
0,
0,
6.45881
]
] |
[
true,
true,
true
] |
C-47620-4862-38
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46424000
_cell_length_b 4.06159000
_cell_length_c 6.90848000
_cell_angle_alpha 100.38287000
_cell_angle_beta 80.00945000
_cell_angle_gamma 88.15170000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 66.83742975
_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 0.47640177 0.76945525 0.13890498 1
C C1 1 0.53210384 0.64182620 0.34727258 1
C C2 1 0.93710572 0.00415131 0.13918481 1
C C3 1 0.15423265 0.31475742 0.66725314 1
C C4 1 0.62454249 0.50079154 0.75268968 1
C C5 1 0.04328020 0.22094694 0.98046284 1
C C6 1 0.16551937 0.02423672 0.76704134 1
C C7 1 0.68032772 0.25945120 0.34171967 1
C C8 1 0.53241866 0.45020513 0.97748656 1
C C9 1 0.96793350 0.80142647 0.46060591 1
C C10 1 0.12653703 0.17319599 0.45208600 1
C C11 1 -0.28264066 0.82856764 0.69516931 1
| -154.166308 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46424000
_cell_length_b 4.06159000
_cell_length_c 6.90848000
_cell_angle_alpha 100.38287000
_cell_angle_beta 99.99055000
_cell_angle_gamma 91.84830000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 66.83742975
_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 0.47640177 0.23054475 0.86109502 1.0
C C1 1 0.53210384 0.35817380 0.65272742 1.0
C C2 1 0.93710572 0.99584869 0.86081519 1.0
C C3 1 0.15423265 0.68524258 0.33274686 1.0
C C4 1 0.62454249 0.49920846 0.24731032 1.0
C C5 1 0.04328020 0.77905306 0.01953716 1.0
C C6 1 0.16551937 0.97576328 0.23295866 1.0
C C7 1 0.68032772 0.74054880 0.65828033 1.0
C C8 1 0.53241866 0.54979487 0.02251344 1.0
C C9 1 0.96793350 0.19857353 0.53939409 1.0
C C10 1 0.12653703 0.82680401 0.54791400 1.0
C C11 1 0.71735934 0.17143236 0.30483069 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.47640177,
0.76945525,
0.13890498
],
[
0.53210384,
0.6418262,
0.34727258
],
[
0.93710572,
0.00415131,
0.13918481
],
[
0.15423265,
0.31475742,
0.66725314
],
[
0.62454249,
0.50079154,
0.75268968
],
[
0.0432802,
0.22094694,
0.98046284
],
[
0.16551937,
0.02423672,
0.76704134
],
[
0.68032772,
0.2594512,
0.34171967
],
[
0.53241866,
0.45020513,
0.97748656
],
[
0.9679335,
0.80142647,
0.46060591
],
[
0.12653703,
0.17319599,
0.452086
],
[
0.71735934,
0.82856764,
0.69516931
]
] |
[
[
2.4268732011466385,
0,
0.4275105181820309
],
[
0.26196373362291864,
3.9864851443069376,
-0.7320003583239787
],
[
0,
0,
6.90848
]
] |
[
true,
true,
true
] |
C-9624-7158-41
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46575000
_cell_length_b 3.36457000
_cell_length_c 5.59466000
_cell_angle_alpha 87.57793000
_cell_angle_beta 102.74371000
_cell_angle_gamma 101.04721000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.43211929
_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 0.53681064 0.42644328 0.75880562 1
C C1 1 0.77822174 0.42660808 0.23899757 1
C C2 1 0.61031539 0.65602148 -0.00125745 1
C C3 1 0.96240729 0.15786200 0.75879449 1
C C4 1 0.65928398 0.79348424 0.57890393 1
C C5 1 1.13042925 0.92775471 -0.00136626 1
C C6 1 0.20385343 1.15798439 0.23887849 1
C C7 1 0.07921768 0.79363663 0.41862141 1
| -154.13854 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46575000
_cell_length_b 10.91368866
_cell_length_c 3.36457000
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.04721000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 88.86424092
_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 0.78719611 0.88068107 0.63429064 1.0
C C1 1 0.28719611 0.61931893 0.63429064 1.0
C C2 1 0.74073239 0.00000000 0.86386884 1.0
C C3 1 0.21280389 0.88068107 0.36570936 1.0
C C4 1 0.00000000 0.79073023 0.00000000 1.0
C C5 1 0.25926761 0.00000000 0.13613116 1.0
C C6 1 0.71280389 0.61931893 0.36570936 1.0
C C7 1 0.50000000 0.70926977 0.00000000 1.0
C C8 1 0.28719611 0.38068107 0.63429064 1.0
C C9 1 0.78719611 0.11931893 0.63429064 1.0
C C10 1 0.24073239 0.50000000 0.86386884 1.0
C C11 1 0.71280389 0.38068107 0.36570936 1.0
C C12 1 0.50000000 0.29073023 0.00000000 1.0
C C13 1 0.75926761 0.50000000 0.13613116 1.0
C C14 1 0.21280389 0.11931893 0.36570936 1.0
C C15 1 0.00000000 0.20926977 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.53681064,
0.42644328,
0.75880562
],
[
0.77822174,
0.42660808,
0.23899757
],
[
0.61031539,
0.65602148,
0.99874255
],
[
0.96240729,
0.157862,
0.75879449
],
[
0.65928398,
0.79348424,
0.57890393
],
[
0.13042924999999994,
0.92775471,
0.99863374
],
[
0.20385343,
0.15798438999999997,
0.23887849
],
[
0.07921768,
0.79363663,
0.41862141
]
] |
[
[
2.405010053556465,
0,
-0.5439206787688166
],
[
-0.6288363892515005,
3.3022232707339185,
0.14218843369457387
],
[
0,
0,
5.59466
]
] |
[
true,
true,
true
] |
C-106083-2333-69
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44698000
_cell_length_b 7.52269000
_cell_length_c 9.42424000
_cell_angle_alpha 100.33360000
_cell_angle_beta 105.05613000
_cell_angle_gamma 99.41347000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 160.72466037
_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 0.96344611 0.87558494 0.13588154 1
C C1 1 1.19178511 0.17162673 0.71637572 1
C C2 1 0.36854400 0.18411124 -0.11397203 1
C C3 1 0.16759183 0.64583942 0.95347520 1
C C4 1 0.82336613 0.51226249 0.67481322 1
C C5 1 0.21384148 0.83445549 0.90634899 1
C C6 1 0.49781240 0.67793513 0.26785030 1
C C7 1 0.72739247 0.38482706 0.15001964 1
C C8 1 0.25686488 0.52001687 0.60316921 1
C C9 1 -0.12815072 0.58925304 0.18683665 1
C C10 1 0.05689252 0.84694654 0.74468956 1
C C11 1 0.16261762 0.59163511 0.47335935 1
C C12 1 -0.06994507 0.14184846 -0.03142363 1
C C13 1 0.62378942 0.63217112 0.41444363 1
C C14 1 -0.15411570 0.93838643 -0.01447649 1
C C15 1 0.14301239 0.29645041 0.10956462 1
C C16 1 0.39277394 0.35415623 0.82570824 1
C C17 1 0.78585502 1.01389739 0.38971229 1
C C18 1 0.37952330 0.04757900 0.46678535 1
C C19 1 0.77584670 0.66730495 0.05066081 1
C C20 1 0.56680970 1.08190206 0.63732053 1
C C21 1 0.56777606 0.88695445 0.23523052 1
C C22 1 0.95019219 0.46790308 0.82530652 1
C C23 1 0.52955150 0.90047976 0.69091676 1
| -154.16045 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.84278138
_cell_length_b 2.44698000
_cell_length_c 9.10072297
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.46720380
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C48
_cell_volume 321.44947938
_cell_formula_units_Z 48
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.82756457 0.00000000 0.13588154 1.0
C C1 1 0.47558546 0.00000000 0.71637572 1.0
C C2 1 0.48182772 0.00000000 0.88602797 1.0
C C3 1 0.71269181 0.50000000 0.95347520 1.0
C C4 1 0.64590335 0.50000000 0.67481322 1.0
C C5 1 0.80699984 0.50000000 0.90634899 1.0
C C6 1 0.72873966 0.50000000 0.26785030 1.0
C C7 1 0.58218563 0.00000000 0.15001964 1.0
C C8 1 0.64978053 0.00000000 0.60316921 1.0
C C9 1 0.68439862 0.00000000 0.18683665 1.0
C C10 1 0.81324537 0.50000000 0.74468956 1.0
C C11 1 0.68558966 0.00000000 0.47335935 1.0
C C12 1 0.46069633 0.50000000 0.96857637 1.0
C C13 1 0.70585766 0.50000000 0.41444363 1.0
C C14 1 0.85896532 0.00000000 0.98552351 1.0
C C15 1 0.53799730 0.50000000 0.10956462 1.0
C C16 1 0.56685022 0.00000000 0.82570824 1.0
C C17 1 0.39672079 0.00000000 0.38971229 1.0
C C18 1 0.41356160 0.50000000 0.46678535 1.0
C C19 1 0.72342458 0.00000000 0.05066081 1.0
C C20 1 0.43072313 0.50000000 0.63732053 1.0
C C21 1 0.83324933 0.50000000 0.23523052 1.0
C C22 1 0.62372364 0.50000000 0.82530652 1.0
C C23 1 0.84001198 0.00000000 0.69091676 1.0
C C24 1 0.32756457 0.50000000 0.13588154 1.0
C C25 1 0.97558546 0.50000000 0.71637572 1.0
C C26 1 0.98182772 0.50000000 0.88602797 1.0
C C27 1 0.21269181 0.00000000 0.95347520 1.0
C C28 1 0.14590335 0.00000000 0.67481322 1.0
C C29 1 0.30699984 0.00000000 0.90634899 1.0
C C30 1 0.22873966 0.00000000 0.26785030 1.0
C C31 1 0.08218563 0.50000000 0.15001964 1.0
C C32 1 0.14978053 0.50000000 0.60316921 1.0
C C33 1 0.18439862 0.50000000 0.18683665 1.0
C C34 1 0.31324537 0.00000000 0.74468956 1.0
C C35 1 0.18558966 0.50000000 0.47335935 1.0
C C36 1 0.96069633 0.00000000 0.96857637 1.0
C C37 1 0.20585766 0.00000000 0.41444363 1.0
C C38 1 0.35896532 0.50000000 0.98552351 1.0
C C39 1 0.03799730 0.00000000 0.10956462 1.0
C C40 1 0.06685022 0.50000000 0.82570824 1.0
C C41 1 0.89672079 0.50000000 0.38971229 1.0
C C42 1 0.91356160 0.00000000 0.46678535 1.0
C C43 1 0.22342458 0.50000000 0.05066081 1.0
C C44 1 0.93072313 0.00000000 0.63732053 1.0
C C45 1 0.33324933 0.00000000 0.23523052 1.0
C C46 1 0.12372364 0.00000000 0.82530652 1.0
C C47 1 0.34001198 0.50000000 0.69091676 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 |
[
[
0.96344611,
0.87558494,
0.13588154
],
[
0.1917851100000001,
0.17162673,
0.71637572
],
[
0.368544,
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0.88602797
],
[
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[
0.82336613,
0.51226249,
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[
0.21384148,
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0.90634899
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[
0.4978124,
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0.2678503
],
[
0.72739247,
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0.15001964
],
[
0.25686488,
0.52001687,
0.60316921
],
[
0.87184928,
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],
[
0.05689252,
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0.74468956
],
[
0.16261762,
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0.47335935
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[
0.9300549300000001,
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[
0.62378942,
0.63217112,
0.41444363
],
[
0.8458843,
0.93838643,
0.98552351
],
[
0.14301239,
0.29645041,
0.10956462
],
[
0.39277394,
0.35415623,
0.82570824
],
[
0.78585502,
0.013897389999999898,
0.38971229
],
[
0.3795233,
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],
[
0.7758467,
0.66730495,
0.05066081
],
[
0.5668097,
0.08190206,
0.63732053
],
[
0.56777606,
0.88695445,
0.23523052
],
[
0.95019219,
0.46790308,
0.82530652
],
[
0.5295515,
0.90047976,
0.69091676
]
] |
[
[
2.3629796053553287,
0,
-0.6356402324230068
],
[
-1.6371256642884764,
7.2173240651736545,
-1.3494138481923328
],
[
0,
0,
9.42424
]
] |
[
true,
true,
true
] |
C-13669-3058-8
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34288000
_cell_length_b 3.23625000
_cell_length_c 5.76055000
_cell_angle_alpha 92.77291000
_cell_angle_beta 128.80592000
_cell_angle_gamma 105.54459000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.20629896
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.01094599 0.58293420 0.74506247 1
C C1 1 0.01318934 0.58106794 0.29460620 1
C C2 1 0.14196685 0.71151622 0.58467381 1
C C3 1 0.64542650 0.21509413 0.06226090 1
C C4 1 0.51685194 0.08476335 0.77216429 1
C C5 1 0.32998489 0.89697732 0.29938788 1
C C6 1 0.64798877 0.21285134 0.61172739 1
C C7 1 0.32911810 0.89862851 1.05752517 1
| -154.198749 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23625000
_cell_length_b 4.34288000
_cell_length_c 4.54846635
_cell_angle_alpha 80.72828463
_cell_angle_beta 71.50966583
_cell_angle_gamma 74.45541000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.20629896
_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 0.31495857 0.11481107 0.56666754 1.0
C C1 1 0.31682483 0.56751069 0.11621127 1.0
C C2 1 0.18637655 0.40622059 0.40627888 1.0
C C3 1 0.68317517 0.43248931 0.88378873 1.0
C C4 1 0.81362345 0.59377941 0.59372112 1.0
C C5 1 0.00091545 0.87952456 0.12099295 1.0
C C6 1 0.68504143 0.88518893 0.43333246 1.0
C C7 1 0.99908455 0.12047544 0.87900705 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.010945989999999961,
0.5829342,
0.74506247
],
[
0.01318934,
0.58106794,
0.2946062
],
[
0.14196685,
0.71151622,
0.58467381
],
[
0.6454265,
0.21509413,
0.0622609
],
[
0.51685194,
0.08476335,
0.77216429
],
[
0.32998489,
0.89697732,
0.29938788
],
[
0.64798877,
0.21285134,
0.61172739
],
[
0.3291181,
0.89862851,
0.0575251699999999
]
] |
[
[
3.384290072457441,
0,
-2.7216148514927694
],
[
-1.238835995505308,
2.985646974835141,
-0.1565617462796824
],
[
0,
0,
5.76055
]
] |
[
true,
true,
true
] |
C-13659-6798-35
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45350000
_cell_length_b 5.56449000
_cell_length_c 7.84000000
_cell_angle_alpha 102.56255000
_cell_angle_beta 98.34952000
_cell_angle_gamma 115.21837000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 91.02138414
_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 0.02190869 0.02501192 0.09771714 1
C C1 1 0.44803679 0.84932887 0.31814212 1
C C2 1 0.10679515 0.25377423 0.81739001 1
C C3 1 0.91305947 0.70332123 0.56028111 1
C C4 1 1.02288001 0.43006593 0.30671742 1
C C5 1 0.23994945 0.44429191 0.72324045 1
C C6 1 0.80904073 0.54150719 0.67188475 1
C C7 1 0.37697265 0.31133446 0.24468024 1
C C8 1 0.37363083 0.71000496 0.46059528 1
C C9 1 -0.03808366 -0.10345583 0.24524923 1
C C10 1 0.54451134 1.16124830 0.87241373 1
C C11 1 0.46722587 1.01848064 -0.00476787 1
| -154.09782 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.51480722
_cell_length_b 2.45350000
_cell_length_c 5.03481949
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.17177404
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 182.09476608
_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 0.10082037 0.00000000 0.02501192 1.0
C C1 1 0.21103286 0.50000000 0.84932887 1.0
C C2 1 0.46065680 0.50000000 0.25377423 1.0
C C3 1 0.33210235 0.00000000 0.70332123 1.0
C C4 1 0.20532051 0.50000000 0.43006593 1.0
C C5 1 0.41358202 0.50000000 0.44429191 1.0
C C6 1 0.38790417 0.00000000 0.54150719 1.0
C C7 1 0.17430192 0.00000000 0.31133446 1.0
C C8 1 0.28225944 0.50000000 0.71000496 1.0
C C9 1 0.17458642 0.00000000 0.89654417 1.0
C C10 1 0.48816866 0.00000000 0.16124830 1.0
C C11 1 0.54957786 0.00000000 0.01848064 1.0
C C12 1 0.60082037 0.50000000 0.02501192 1.0
C C13 1 0.71103286 0.00000000 0.84932887 1.0
C C14 1 0.96065680 0.00000000 0.25377423 1.0
C C15 1 0.83210235 0.50000000 0.70332123 1.0
C C16 1 0.70532051 0.00000000 0.43006593 1.0
C C17 1 0.91358202 0.00000000 0.44429191 1.0
C C18 1 0.88790418 0.50000000 0.54150719 1.0
C C19 1 0.67430192 0.50000000 0.31133446 1.0
C C20 1 0.78225944 0.00000000 0.71000496 1.0
C C21 1 0.67458642 0.50000000 0.89654417 1.0
C C22 1 0.98816866 0.50000000 0.16124830 1.0
C C23 1 0.04957786 0.50000000 0.01848064 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.02190869,
0.02501192,
0.09771714
],
[
0.44803679,
0.84932887,
0.31814212
],
[
0.10679515,
0.25377423,
0.81739001
],
[
0.91305947,
0.70332123,
0.56028111
],
[
0.02288000999999995,
0.43006593,
0.30671742
],
[
0.23994945,
0.44429191,
0.72324045
],
[
0.80904073,
0.54150719,
0.67188475
],
[
0.37697265,
0.31133446,
0.24468024
],
[
0.37363083,
0.71000496,
0.46059528
],
[
0.96191634,
0.89654417,
0.24524923
],
[
0.54451134,
0.1612483,
0.87241373
],
[
0.46722587,
0.018480639999999937,
0.99523213
]
] |
[
[
2.4274945053399626,
0,
-0.3562761240165996
],
[
-2.573890542971234,
4.782655697060406,
-1.2103061250274203
],
[
0,
0,
7.84
]
] |
[
true,
true,
true
] |
C-47620-4862-11
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48731000
_cell_length_b 3.87758000
_cell_length_c 7.87328000
_cell_angle_alpha 64.53312000
_cell_angle_beta 99.09142000
_cell_angle_gamma 89.99849000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.49909759
_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 0.32161242 0.76874224 0.02120579 1
C C1 1 0.79238921 -0.00683982 0.96226172 1
C C2 1 1.01953169 0.82953582 0.40409402 1
C C3 1 -0.16936899 0.27082699 0.03796812 1
C C4 1 0.93608540 0.23083267 0.23987816 1
C C5 1 0.51877679 0.58803779 0.40275730 1
C C6 1 0.68902500 0.28885904 0.74698977 1
C C7 1 1.18753750 0.53015497 0.74396028 1
C C8 1 0.28458651 0.49068037 0.94559103 1
C C9 1 0.43445137 0.47223037 0.23681152 1
C C10 1 0.60799475 1.17201018 0.58174574 1
C C11 1 0.10727806 0.93064369 0.58043364 1
| -154.325443 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.03163689
_cell_length_b 2.48731000
_cell_length_c 3.87758000
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.02228790
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 134.99819555
_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 0.23513957 0.50000000 0.58273693 1.0
C C1 1 0.76486043 0.50000000 0.41726307 1.0
C C2 1 0.04369546 0.00000000 0.13905512 1.0
C C3 1 0.22675840 0.00000000 0.06388985 1.0
C C4 1 0.12580338 0.00000000 0.90197413 1.0
C C5 1 0.04436382 0.50000000 0.38188988 1.0
C C6 1 0.87224758 0.50000000 0.33683615 1.0
C C7 1 0.87419662 0.00000000 0.09802587 1.0
C C8 1 0.77324160 0.00000000 0.93611015 1.0
C C9 1 0.12775242 0.50000000 0.66316385 1.0
C C10 1 0.95563618 0.50000000 0.61811012 1.0
C C11 1 0.95630454 0.00000000 0.86094488 1.0
C C12 1 0.73513957 0.00000000 0.58273693 1.0
C C13 1 0.26486043 0.00000000 0.41726307 1.0
C C14 1 0.54369545 0.50000000 0.13905512 1.0
C C15 1 0.72675840 0.50000000 0.06388985 1.0
C C16 1 0.62580338 0.50000000 0.90197413 1.0
C C17 1 0.54436382 0.00000000 0.38188988 1.0
C C18 1 0.37224758 0.00000000 0.33683615 1.0
C C19 1 0.37419662 0.50000000 0.09802587 1.0
C C20 1 0.27324160 0.50000000 0.93611015 1.0
C C21 1 0.62775242 0.00000000 0.66316385 1.0
C C22 1 0.45563618 0.00000000 0.61811012 1.0
C C23 1 0.45630454 0.50000000 0.86094488 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.32161242,
0.76874224,
0.02120579
],
[
0.79238921,
0.99316018,
0.96226172
],
[
0.01953168999999999,
0.82953582,
0.40409402
],
[
0.8306310100000001,
0.27082699,
0.03796812
],
[
0.9360854,
0.23083267,
0.23987816
],
[
0.51877679,
0.58803779,
0.4027573
],
[
0.689025,
0.28885904,
0.74698977
],
[
0.1875374999999999,
0.53015497,
0.74396028
],
[
0.28458651,
0.49068037,
0.94559103
],
[
0.43445137,
0.47223037,
0.23681152
],
[
0.60799475,
0.17201018,
0.58174574
],
[
0.10727806,
0.93064369,
0.58043364
]
] |
[
[
2.4560631177108334,
0,
-0.3930203530614422
],
[
0.26690846204025703,
3.4906213973832494,
1.667317842950623
],
[
0,
0,
7.87328
]
] |
[
true,
true,
true
] |
C-40116-9251-38
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27933000
_cell_length_b 3.27836000
_cell_length_c 5.57298000
_cell_angle_alpha 90.18373000
_cell_angle_beta 90.18325000
_cell_angle_gamma 81.09552000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.19150399
_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 0.16991315 0.61192289 0.71347773 1
C C1 1 0.80971873 0.97308724 0.71345648 1
C C2 1 0.32062786 0.43866939 0.94701366 1
C C3 1 0.53663530 0.70290841 0.57061877 1
C C4 1 0.63720371 0.12217389 0.94703445 1
C C5 1 0.14504050 0.58714307 0.18083962 1
C C6 1 0.89902688 0.34080911 0.57054206 1
C C7 1 0.78337565 0.94828528 0.18100562 1
C C8 1 1.05424549 0.21993568 0.32358988 1
C C9 1 0.41566253 0.85792324 0.32364914 1
| -154.26424 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98295483
_cell_length_b 4.26303415
_cell_length_c 5.57298000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.24147757
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 118.38301328
_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 0.48761009 0.68057111 0.23368094 1.0
C C1 1 0.98761009 0.81942889 0.23368094 1.0
C C2 1 0.50000000 0.84255521 0.00000000 1.0
C C3 1 0.25875625 0.81843942 0.37653990 1.0
C C4 1 0.50000000 0.15744479 0.00000000 1.0
C C5 1 0.51238991 0.68057111 0.76631906 1.0
C C6 1 0.25875625 0.18156058 0.37653990 1.0
C C7 1 0.01238991 0.81942889 0.76631906 1.0
C C8 1 0.74124375 0.81843942 0.62346010 1.0
C C9 1 0.24124375 0.68156058 0.62346010 1.0
C C10 1 0.98761009 0.18057111 0.23368094 1.0
C C11 1 0.48761009 0.31942889 0.23368094 1.0
C C12 1 0.00000000 0.34255521 0.00000000 1.0
C C13 1 0.75875625 0.31843942 0.37653990 1.0
C C14 1 0.00000000 0.65744479 0.00000000 1.0
C C15 1 0.01238991 0.18057111 0.76631906 1.0
C C16 1 0.75875625 0.68156058 0.37653990 1.0
C C17 1 0.51238991 0.31942889 0.76631906 1.0
C C18 1 0.24124375 0.31843942 0.62346010 1.0
C C19 1 0.74124375 0.18156058 0.62346010 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.16991315,
0.61192289,
0.71347773
],
[
0.80971873,
0.97308724,
0.71345648
],
[
0.32062786,
0.43866939,
0.94701366
],
[
0.5366353,
0.70290841,
0.57061877
],
[
0.63720371,
0.12217389,
0.94703445
],
[
0.1450405,
0.58714307,
0.18083962
],
[
0.89902688,
0.34080911,
0.57054206
],
[
0.78337565,
0.94828528,
0.18100562
],
[
0.05424549000000001,
0.21993568,
0.32358988
],
[
0.41566253,
0.85792324,
0.32364914
]
] |
[
[
3.2793132275132293,
0,
-0.010488315249171817
],
[
0.5074185640109786,
3.238836237618292,
-0.010512677471754394
],
[
0,
0,
5.57298
]
] |
[
true,
true,
true
] |
C-72703-290-31
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47495000
_cell_length_b 4.24805000
_cell_length_c 3.72191000
_cell_angle_alpha 115.99045000
_cell_angle_beta 90.01192000
_cell_angle_gamma 89.99808000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.17364626
_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 0.51444406 0.92859738 0.05729724 1
C C1 1 0.51503360 0.92845744 0.64872764 1
C C2 1 0.01456754 0.42768219 0.60235574 1
C C3 1 0.51455947 0.20632320 0.49171646 1
C C4 1 0.01491915 0.70561755 0.44584915 1
C C5 1 1.01444157 0.70557604 0.03720247 1
| -154.285334 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72191000
_cell_length_b 7.63686488
_cell_length_c 2.47495000
_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 70.34729515
_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 0.20430258 0.80576587 0.75000000 1.0
C C1 1 0.79569742 0.80576587 0.75000000 1.0
C C2 1 0.00000000 0.55530828 0.25000000 1.0
C C3 1 0.00000000 0.44469172 0.75000000 1.0
C C4 1 0.70430258 0.69423413 0.25000000 1.0
C C5 1 0.29569742 0.69423413 0.25000000 1.0
C C6 1 0.70430258 0.30576587 0.75000000 1.0
C C7 1 0.29569742 0.30576587 0.75000000 1.0
C C8 1 0.50000000 0.05530828 0.25000000 1.0
C C9 1 0.50000000 0.94469172 0.75000000 1.0
C C10 1 0.20430258 0.19423413 0.25000000 1.0
C C11 1 0.79569742 0.19423413 0.25000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.51444406,
0.92859738,
0.05729724
],
[
0.5150336,
0.92845744,
0.64872764
],
[
0.01456754,
0.42768219,
0.60235574
],
[
0.51455947,
0.2063232,
0.49171646
],
[
0.01491915,
0.70561755,
0.44584915
],
[
0.014441570000000015,
0.70557604,
0.03720247
]
] |
[
[
2.4749499464396165,
0,
-0.0005148966300469541
],
[
-0.00024493690214119125,
3.818432380773938,
-1.8615861237028468
],
[
0,
0,
3.72191
]
] |
[
true,
true,
true
] |
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