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-193936-350-21
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48432000
_cell_length_b 4.59650000
_cell_length_c 6.02171000
_cell_angle_alpha 101.92404000
_cell_angle_beta 114.35111000
_cell_angle_gamma 105.70902000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.19486189
_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 0.51132832 0.20403191 0.22680659 1
C C1 1 0.57107493 1.12037519 0.82999379 1
C C2 1 0.23475416 0.30330916 0.40137484 1
C C3 1 0.59255237 0.63926959 0.59112852 1
C C4 1 0.30170414 0.28483100 0.97789171 1
C C5 1 0.52541137 0.65621935 0.01465832 1
C C6 1 0.25568258 0.82069156 0.16233055 1
C C7 1 0.26364920 0.07237207 0.54545277 1
C C8 1 0.31530045 0.73727192 0.76548194 1
C C9 1 0.56426238 -0.12996834 0.44740338 1
| -154.381382 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84963474
_cell_length_b 2.48432000
_cell_length_c 5.48599373
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.27749460
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 112.38973991
_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 0.63264839 0.50000000 0.26933767 1.0
C C1 1 0.67447675 0.00000000 0.66615048 1.0
C C2 1 0.58300976 0.00000000 0.09476943 1.0
C C3 1 0.41699024 0.00000000 0.90523057 1.0
C C4 1 0.59224884 0.50000000 0.51825256 1.0
C C5 1 0.40775116 0.50000000 0.48174744 1.0
C C6 1 0.32552325 0.00000000 0.33384952 1.0
C C7 1 0.69847831 0.00000000 0.95069149 1.0
C C8 1 0.36735161 0.50000000 0.73066233 1.0
C C9 1 0.30152169 0.00000000 0.04930851 1.0
C C10 1 0.13264839 0.00000000 0.26933767 1.0
C C11 1 0.17447675 0.50000000 0.66615048 1.0
C C12 1 0.08300976 0.50000000 0.09476943 1.0
C C13 1 0.91699024 0.50000000 0.90523057 1.0
C C14 1 0.09224884 0.00000000 0.51825256 1.0
C C15 1 0.90775116 0.00000000 0.48174744 1.0
C C16 1 0.82552325 0.50000000 0.33384952 1.0
C C17 1 0.19847831 0.50000000 0.95069149 1.0
C C18 1 0.86735161 0.00000000 0.73066233 1.0
C C19 1 0.80152169 0.50000000 0.04930851 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.51132832,
0.20403191,
0.22680659
],
[
0.57107493,
0.12037519000000008,
0.82999379
],
[
0.23475416,
0.30330916,
0.40137484
],
[
0.59255237,
0.63926959,
0.59112852
],
[
0.30170414,
0.284831,
0.97789171
],
[
0.52541137,
0.65621935,
0.01465832
],
[
0.25568258,
0.82069156,
0.16233055
],
[
0.2636492,
0.07237207,
0.54545277
],
[
0.31530045,
0.73727192,
0.76548194
],
[
0.56426238,
0.87003166,
0.44740338
]
] |
[
[
2.2633045275036503,
0,
-1.0243527118046192
],
[
-1.7958685548743976,
4.1231940978012505,
-0.9497045937923441
],
[
0,
0,
6.02171
]
] |
[
true,
true,
true
] |
C-148270-9360-49
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43049000
_cell_length_b 4.20468000
_cell_length_c 5.65732000
_cell_angle_alpha 90.31301000
_cell_angle_beta 94.79510000
_cell_angle_gamma 90.21799000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.61086406
_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 0.13196133 0.18900810 0.41696558 1
C C1 1 0.63196133 0.68900810 0.41696558 1
C C2 1 0.39109754 -0.02578311 0.91755429 1
C C3 1 0.13153724 0.85632899 0.41742762 1
C C4 1 0.63153724 0.35632899 0.41742762 1
C C5 1 0.89109754 0.47421689 -0.08244571 1
C C6 1 0.39067346 0.64153779 0.91801633 1
C C7 1 -0.10932654 0.14153779 0.91801633 1
| -154.454205 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42429645
_cell_length_b 2.43049000
_cell_length_c 5.65732000
_cell_angle_alpha 85.20490000
_cell_angle_beta 87.32672025
_cell_angle_gamma 60.13368269
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.80543203
_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 0.04747031 0.59690878 0.25052538 1.0
C C1 1 0.61788789 0.07083620 0.74993667 1.0
C C2 1 0.38211211 0.92916380 0.25006333 1.0
C C3 1 0.95252969 0.40309122 0.74947462 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.13196133,
0.1890081,
0.41696558
],
[
0.63196133,
0.6890081,
0.41696558
],
[
0.39109754,
0.97421689,
0.91755429
],
[
0.13153724,
0.85632899,
0.41742762
],
[
0.63153724,
0.35632899,
0.41742762
],
[
0.89109754,
0.47421689,
0.91755429
],
[
0.39067346,
0.64153779,
0.91801633
],
[
0.89067346,
0.14153779,
0.91801633
]
] |
[
[
2.421983313751206,
0,
-0.20317103142605353
],
[
-0.017980346009811774,
4.2045788107252795,
-0.022970284224524275
],
[
0,
0,
5.65732
]
] |
[
true,
true,
true
] |
C-126159-6870-46
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43124000
_cell_length_b 3.17651000
_cell_length_c 7.68178000
_cell_angle_alpha 61.70566000
_cell_angle_beta 98.11315000
_cell_angle_gamma 66.08632000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.46791037
_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 0.34084567 0.55611656 0.61646763 1
C C1 1 0.33990016 -0.10909299 -0.05000316 1
C C2 1 0.00811340 0.99777642 0.39402779 1
C C3 1 0.34114896 0.22157797 0.28302655 1
C C4 1 0.00724899 0.33337290 0.72768435 1
C C5 1 1.00706602 0.66627553 0.06095713 1
| -154.462176 | 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42809135
_cell_length_b 2.42809135
_cell_length_c 8.51722274
_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 43.48692316
_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 0.83397022 1.0
C C1 1 0.33333333 0.66666667 0.83269645 1.0
C C2 1 0.66666667 0.33333333 0.16730355 1.0
C C3 1 0.00000000 0.00000000 0.16602978 1.0
C C4 1 0.33333333 0.66666667 0.50063689 1.0
C C5 1 0.66666667 0.33333333 0.49936311 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.34084567,
0.55611656,
0.61646763
],
[
0.33990016,
0.89090701,
0.94999684
],
[
0.0081134,
0.99777642,
0.39402779
],
[
0.34114896,
0.22157797,
0.28302655
],
[
0.00724899,
0.3333729,
0.72768435
],
[
0.007066019999999895,
0.66627553,
0.06095713
]
] |
[
[
2.406906431893523,
0,
-0.3431171311805767
],
[
1.5152885603738617,
2.350973264355907,
1.5056696414498896
],
[
0,
0,
7.68178
]
] |
[
true,
true,
true
] |
C-157681-4063-26
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47949000
_cell_length_b 3.80184000
_cell_length_c 7.90077000
_cell_angle_alpha 108.32530000
_cell_angle_beta 89.98915000
_cell_angle_gamma 89.98299000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 70.70058222
_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 0.93955326 0.58256841 0.99303982 1
C C1 1 0.44006410 0.48468316 0.26067948 1
C C2 1 -0.06045320 0.19436923 0.98107503 1
C C3 1 0.43977022 1.02470058 0.88781199 1
C C4 1 0.93999625 0.48416034 0.16602740 1
C C5 1 0.44006488 0.23475658 0.73840080 1
C C6 1 0.44021596 0.38378427 0.41076309 1
C C7 1 0.94023175 0.32160202 0.48839248 1
C C8 1 0.43971252 0.63267174 0.89889499 1
C C9 1 0.94013647 0.22040767 0.63845721 1
| -154.071557 | 6 | 6 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80184000
_cell_length_b 2.47949000
_cell_length_c 7.61497843
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.96499964
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 70.70058847
_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 0.58952859 0.50000000 0.00696018 1.0
C C1 1 0.22400368 0.00000000 0.73932052 1.0
C C2 1 0.21329420 0.50000000 0.01892497 1.0
C C3 1 0.13688859 0.00000000 0.11218801 1.0
C C4 1 0.31813294 0.50000000 0.83397260 1.0
C C5 1 0.49635578 0.00000000 0.26159920 1.0
C C6 1 0.97302118 0.00000000 0.58923691 1.0
C C7 1 0.83320954 0.50000000 0.51160752 1.0
C C8 1 0.73377675 0.00000000 0.10110501 1.0
C C9 1 0.58195046 0.50000000 0.36154279 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.93955326,
0.58256841,
0.99303982
],
[
0.4400641,
0.48468316,
0.26067948
],
[
0.9395468,
0.19436923,
0.98107503
],
[
0.43977022,
0.024700579999999972,
0.88781199
],
[
0.93999625,
0.48416034,
0.1660274
],
[
0.44006488,
0.23475658,
0.7384008
],
[
0.44021596,
0.38378427,
0.41076309
],
[
0.94023175,
0.32160202,
0.48839248
],
[
0.43971252,
0.63267174,
0.89889499
],
[
0.94013647,
0.22040767,
0.63845721
]
] |
[
[
2.4794899555423426,
0,
0.0004695366145264076
],
[
0.0013550521372421693,
3.609036029897402,
-1.1953428312982448
],
[
0,
0,
7.90077
]
] |
[
true,
true,
true
] |
C-170882-2973-44
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45436000
_cell_length_b 5.31290000
_cell_length_c 7.90447000
_cell_angle_alpha 77.75911000
_cell_angle_beta 103.38900000
_cell_angle_gamma 87.51290000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.52648370
_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 0.45561509 0.32306079 0.43783186 1
C C1 1 0.41584660 0.05631522 1.00005820 1
C C2 1 0.61507753 0.50238037 0.14657645 1
C C3 1 -0.54829775 0.57662165 0.96875458 1
C C4 1 0.29366723 0.19922241 0.81104544 1
C C5 1 0.62675435 0.75616080 0.53180588 1
C C6 1 0.86164848 0.59895581 0.86064231 1
C C7 1 0.20128314 0.51642725 0.25111618 1
C C8 1 1.07455438 0.80987781 0.25672596 1
C C9 1 0.73751712 0.84435761 0.70662512 1
C C10 1 0.04498808 0.88097422 0.42574580 1
C C11 1 0.20585648 0.01408760 0.68772231 1
C C12 1 1.02240098 0.14722787 0.47846519 1
C C13 1 0.75486387 0.36866601 0.76439025 1
C C14 1 0.60724185 0.48059687 0.57236730 1
C C15 1 0.98131786 -0.01314367 0.08568239 1
| -154.104556 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45436000
_cell_length_b 5.31290000
_cell_length_c 7.71490535
_cell_angle_alpha 76.64186153
_cell_angle_beta 85.36077276
_cell_angle_gamma 87.51290000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.52648370
_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 0.01778323 0.32306079 0.43783186 1.0
C C1 1 0.41578840 0.05631522 0.00005820 1.0
C C2 1 0.46850108 0.50238037 0.14657645 1.0
C C3 1 0.48294767 0.57662165 0.96875458 1.0
C C4 1 0.48262179 0.19922241 0.81104544 1.0
C C5 1 0.09494847 0.75616080 0.53180588 1.0
C C6 1 0.00100617 0.59895581 0.86064231 1.0
C C7 1 0.95016696 0.51642725 0.25111618 1.0
C C8 1 0.81782842 0.80987781 0.25672596 1.0
C C9 1 0.03089200 0.84435761 0.70662512 1.0
C C10 1 0.61924228 0.88097422 0.42574580 1.0
C C11 1 0.51813417 0.01408760 0.68772231 1.0
C C12 1 0.54393579 0.14722787 0.47846519 1.0
C C13 1 0.99047362 0.36866601 0.76439025 1.0
C C14 1 0.03487455 0.48059687 0.57236730 1.0
C C15 1 0.89563547 0.98685633 0.08568239 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 |
[
[
0.45561509,
0.32306079,
0.43783186
],
[
0.4158466,
0.05631522,
0.000058200000000008245
],
[
0.61507753,
0.50238037,
0.14657645
],
[
0.45170224999999997,
0.57662165,
0.96875458
],
[
0.29366723,
0.19922241,
0.81104544
],
[
0.62675435,
0.7561608,
0.53180588
],
[
0.86164848,
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0.86064231
],
[
0.20128314,
0.51642725,
0.25111618
],
[
0.07455437999999992,
0.80987781,
0.25672596
],
[
0.73751712,
0.84435761,
0.70662512
],
[
0.04498808,
0.88097422,
0.4257458
],
[
0.20585648,
0.0140876,
0.68772231
],
[
0.022400980000000015,
0.14722787,
0.47846519
],
[
0.75486387,
0.36866601,
0.76439025
],
[
0.60724185,
0.48059687,
0.5723673
],
[
0.98131786,
0.98685633,
0.08568239
]
] |
[
[
2.3876513608158305,
0,
-0.5683343987427758
],
[
0.5051222264533158,
5.167481115262758,
1.126453225724716
],
[
0,
0,
7.90447
]
] |
[
true,
true,
true
] |
C-72703-290-9
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46383000
_cell_length_b 3.79618000
_cell_length_c 8.57597000
_cell_angle_alpha 109.61037000
_cell_angle_beta 106.69955000
_cell_angle_gamma 108.92999000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.01765885
_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 0.39558597 0.38863430 0.28051859 1
C C1 1 0.15599745 0.30968876 0.08034731 1
C C2 1 1.11134909 0.66894342 0.35562067 1
C C3 1 0.17341090 0.66552940 0.91989900 1
C C4 1 1.11579460 0.09824079 0.64484621 1
C C5 1 0.45542449 -0.04419032 0.55574225 1
C C6 1 0.12159331 0.92817774 0.23730578 1
C C7 1 0.41236103 0.74434380 0.12003176 1
C C8 1 0.45847034 0.38533673 0.84489491 1
C C9 1 0.44737961 0.12606426 0.96319372 1
| -154.210674 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18173244
_cell_length_b 2.46383000
_cell_length_c 7.95022598
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.47467099
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 128.03531844
_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 0.25046794 0.00000000 0.81969021 1.0
C C1 1 0.41116645 0.00000000 0.01986148 1.0
C C2 1 0.31552042 0.50000000 0.74458813 1.0
C C3 1 0.24953206 0.50000000 0.18030979 1.0
C C4 1 0.24094357 0.00000000 0.45536259 1.0
C C5 1 0.25905643 0.50000000 0.54463741 1.0
C C6 1 0.56345247 0.50000000 0.86290301 1.0
C C7 1 0.58883355 0.00000000 0.98013852 1.0
C C8 1 0.18447958 0.00000000 0.25541187 1.0
C C9 1 0.93654753 0.00000000 0.13709699 1.0
C C10 1 0.75046794 0.50000000 0.81969021 1.0
C C11 1 0.91116645 0.50000000 0.01986148 1.0
C C12 1 0.81552042 0.00000000 0.74458813 1.0
C C13 1 0.74953206 0.00000000 0.18030979 1.0
C C14 1 0.74094357 0.50000000 0.45536259 1.0
C C15 1 0.75905643 0.00000000 0.54463741 1.0
C C16 1 0.06345247 0.00000000 0.86290301 1.0
C C17 1 0.08883355 0.50000000 0.98013852 1.0
C C18 1 0.68447958 0.50000000 0.25541187 1.0
C C19 1 0.43654753 0.50000000 0.13709699 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.39558597,
0.3886343,
0.28051859
],
[
0.15599745,
0.30968876,
0.08034731
],
[
0.11134909000000004,
0.66894342,
0.35562067
],
[
0.1734109,
0.6655294,
0.919899
],
[
0.11579460000000008,
0.09824079,
0.64484621
],
[
0.45542449,
0.95580968,
0.55574225
],
[
0.12159331,
0.92817774,
0.23730578
],
[
0.41236103,
0.7443438,
0.12003176
],
[
0.45847034,
0.38533673,
0.84489491
],
[
0.44737961,
0.12606426,
0.96319372
]
] |
[
[
2.35991735807961,
0,
-0.7079889348955644
],
[
-1.667987547031135,
3.1631496565008335,
-1.2740817814911711
],
[
0,
0,
8.57597
]
] |
[
true,
true,
true
] |
C-184070-3159-40
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48470000
_cell_length_b 4.59649000
_cell_length_c 5.48712000
_cell_angle_alpha 69.49981000
_cell_angle_beta 90.01558000
_cell_angle_gamma 105.66103000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.21041047
_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 -0.19753942 0.53361675 0.35148868 1
C C1 1 0.34734723 0.61719581 0.95398342 1
C C2 1 0.53707974 1.00013473 0.88957654 1
C C3 1 0.96952696 -0.13154866 0.57146019 1
C C4 1 0.08623566 0.09907783 0.71561703 1
C C5 1 -0.00635239 0.91724050 0.28598260 1
C C6 1 0.57602250 1.08143999 0.13803539 1
C C7 1 0.25392756 0.43521818 0.52611848 1
C C8 1 0.36962526 0.66626567 0.66942878 1
C C9 1 0.76507140 0.45284249 0.10166320 1
| -154.380836 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85169643
_cell_length_b 2.48470000
_cell_length_c 5.48712000
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.32371168
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 112.42083814
_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 0.63269042 0.50000000 0.76904393 1.0
C C1 1 0.67447995 0.00000000 0.16654919 1.0
C C2 1 0.36730958 0.50000000 0.23095607 1.0
C C3 1 0.80010771 0.50000000 0.54907242 1.0
C C4 1 0.41542096 0.00000000 0.40491558 1.0
C C5 1 0.82552005 0.50000000 0.83345081 1.0
C C6 1 0.40660204 0.50000000 0.98249722 1.0
C C7 1 0.58457904 0.00000000 0.59508442 1.0
C C8 1 0.69989229 0.00000000 0.45092758 1.0
C C9 1 0.59339796 0.50000000 0.01750278 1.0
C C10 1 0.13269042 0.00000000 0.76904393 1.0
C C11 1 0.17447995 0.50000000 0.16654919 1.0
C C12 1 0.86730958 0.00000000 0.23095607 1.0
C C13 1 0.30010771 0.00000000 0.54907242 1.0
C C14 1 0.91542096 0.50000000 0.40491558 1.0
C C15 1 0.32552005 0.00000000 0.83345081 1.0
C C16 1 0.90660204 0.00000000 0.98249722 1.0
C C17 1 0.08457904 0.50000000 0.59508442 1.0
C C18 1 0.19989229 0.50000000 0.45092758 1.0
C C19 1 0.09339796 0.00000000 0.01750278 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.80246058,
0.53361675,
0.35148868
],
[
0.34734723,
0.61719581,
0.95398342
],
[
0.53707974,
0.00013473000000008284,
0.88957654
],
[
0.96952696,
0.86845134,
0.57146019
],
[
0.08623566,
0.09907783,
0.71561703
],
[
0.99364761,
0.9172405,
0.2859826
],
[
0.5760225,
0.08143999000000002,
0.13803539
],
[
0.25392756,
0.43521818,
0.52611848
],
[
0.36962526,
0.66626567,
0.66942878
],
[
0.7650714,
0.45284249,
0.1016632
]
] |
[
[
2.4846999081384853,
0,
-0.0006756453241741958
],
[
-1.2403645913273509,
4.122857788289295,
1.6097390031379746
],
[
0,
0,
5.48712
]
] |
[
true,
true,
true
] |
C-102754-6012-69
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46819000
_cell_length_b 5.26429000
_cell_length_c 9.30035000
_cell_angle_alpha 89.92500000
_cell_angle_beta 71.09298000
_cell_angle_gamma 84.54792000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 113.74903674
_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 1.08491210 0.78680583 0.86453771 1
C C1 1 0.66586974 0.13672085 0.08874700 1
C C2 1 0.27155445 0.45124582 0.55009752 1
C C3 1 0.88092433 0.21468277 0.92212705 1
C C4 1 0.81819787 0.91239820 0.53997557 1
C C5 1 0.36430741 0.37747116 0.91544825 1
C C6 1 0.07812211 0.03280941 0.78427690 1
C C7 1 0.35194270 0.39710322 0.17260480 1
C C8 1 0.45824878 0.27127077 0.40687481 1
C C9 1 0.69253658 0.44706004 0.27102074 1
C C10 1 0.65145835 0.38908240 0.64456831 1
C C11 1 0.19289688 0.97982873 0.11600686 1
C C12 1 0.39222592 0.53875060 0.78881326 1
C C13 1 0.10099193 0.88038953 0.27822392 1
C C14 1 0.32305716 0.54219587 0.04201189 1
C C15 1 0.67072972 1.08439673 0.68636846 1
C C16 1 0.58445713 0.72835579 0.32412608 1
C C17 1 -0.03477091 0.09622674 0.40429851 1
C C18 1 0.40275448 0.78675250 -0.01615335 1
C C19 1 0.36589907 0.74256030 0.50254618 1
| -154.081324 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46819000
_cell_length_b 5.26429000
_cell_length_c 8.81544563
_cell_angle_alpha 91.44522420
_cell_angle_beta 93.54729719
_cell_angle_gamma 95.45208000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 113.74903674
_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 0.94944981 0.21319417 0.13546229 1.0
C C1 1 0.75461674 0.86327915 0.91125300 1.0
C C2 1 0.82165197 0.54875418 0.44990248 1.0
C C3 1 0.80305138 0.78531723 0.07787295 1.0
C C4 1 0.35817344 0.08760180 0.46002443 1.0
C C5 1 0.27975566 0.62252884 0.08455175 1.0
C C6 1 0.86239901 0.96719059 0.21572310 1.0
C C7 1 0.52454750 0.60289678 0.82739520 1.0
C C8 1 0.86512359 0.72872923 0.59312519 1.0
C C9 1 0.96355732 0.55293996 0.72897926 1.0
C C10 1 0.29602666 0.61091760 0.35543169 1.0
C C11 1 0.30890374 0.02017127 0.88399314 1.0
C C12 1 0.18103918 0.46124940 0.21118674 1.0
C C13 1 0.37921585 0.11961047 0.72177608 1.0
C C14 1 0.36506905 0.45780413 0.95798811 1.0
C C15 1 0.35709818 0.91560327 0.31363154 1.0
C C16 1 0.90858321 0.27164421 0.67587392 1.0
C C17 1 0.36952760 0.90377326 0.59570149 1.0
C C18 1 0.38660113 0.21324750 0.01615335 1.0
C C19 1 0.86844525 0.25743970 0.49745382 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 |
[
[
0.08491209999999993,
0.78680583,
0.86453771
],
[
0.66586974,
0.13672085,
0.088747
],
[
0.27155445,
0.45124582,
0.55009752
],
[
0.88092433,
0.21468277,
0.92212705
],
[
0.81819787,
0.9123982,
0.53997557
],
[
0.36430741,
0.37747116,
0.91544825
],
[
0.07812211,
0.03280941,
0.7842769
],
[
0.3519427,
0.39710322,
0.1726048
],
[
0.45824878,
0.27127077,
0.40687481
],
[
0.69253658,
0.44706004,
0.27102074
],
[
0.65145835,
0.3890824,
0.64456831
],
[
0.19289688,
0.97982873,
0.11600686
],
[
0.39222592,
0.5387506,
0.78881326
],
[
0.10099193,
0.88038953,
0.27822392
],
[
0.32305716,
0.54219587,
0.04201189
],
[
0.67072972,
0.08439672999999992,
0.68636846
],
[
0.58445713,
0.72835579,
0.32412608
],
[
0.96522909,
0.09622674,
0.40429851
],
[
0.40275448,
0.7867525,
0.98384665
],
[
0.36589907,
0.7425603,
0.50254618
]
] |
[
[
2.335020449106062,
0,
0.7997758300652265
],
[
0.5263426540891881,
5.237906559835364,
0.006890937528079537
],
[
0,
0,
9.30035
]
] |
[
true,
true,
true
] |
C-170918-845-47
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35412000
_cell_length_b 4.50923000
_cell_length_c 6.05503000
_cell_angle_alpha 104.21519000
_cell_angle_beta 87.23295000
_cell_angle_gamma 83.22060000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.87001892
_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 -0.17517522 0.49387869 0.61593928 1
C C1 1 -0.08028272 0.25474387 0.70686751 1
C C2 1 0.62906186 0.52125303 0.41439886 1
C C3 1 0.12739170 0.90503944 0.91112542 1
C C4 1 1.29464445 0.76777252 0.07514027 1
C C5 1 0.46410171 0.30752367 0.24740127 1
C C6 1 0.93395172 0.77071649 0.72283726 1
C C7 1 0.29179777 0.43966222 0.07278180 1
C C8 1 0.81048901 0.97807175 0.59949300 1
C C9 1 0.46145073 0.97950604 0.24497910 1
C C10 1 0.62406227 0.84229200 0.40979967 1
C C11 1 0.12264891 0.22645608 0.90673807 1
| -154.211748 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35412000
_cell_length_b 4.50923000
_cell_length_c 6.05503000
_cell_angle_alpha 104.21519000
_cell_angle_beta 92.76705000
_cell_angle_gamma 96.77940000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.87001892
_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 0.45255375 0.38043259 0.04546411 1.0
C C1 1 0.54744625 0.61956741 0.95453589 1.0
C C2 1 0.25679083 0.35305825 0.24700454 1.0
C C3 1 0.75512067 0.96927184 0.75027798 1.0
C C4 1 0.92237342 0.10653876 0.58626312 1.0
C C5 1 0.09183068 0.56678761 0.41400212 1.0
C C6 1 0.56168069 0.10359479 0.93856613 1.0
C C7 1 0.90816932 0.43321239 0.58599788 1.0
C C8 1 0.43831931 0.89640521 0.06143387 1.0
C C9 1 0.07762658 0.89346124 0.41373688 1.0
C C10 1 0.24487933 0.03072816 0.24972202 1.0
C C11 1 0.74320917 0.64694175 0.75299546 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.82482478,
0.49387869,
0.61593928
],
[
0.91971728,
0.25474387,
0.70686751
],
[
0.62906186,
0.52125303,
0.41439886
],
[
0.1273917,
0.90503944,
0.91112542
],
[
0.29464445000000006,
0.76777252,
0.07514027
],
[
0.46410171,
0.30752367,
0.24740127
],
[
0.93395172,
0.77071649,
0.72283726
],
[
0.29179777,
0.43966222,
0.0727818
],
[
0.81048901,
0.97807175,
0.599493
],
[
0.46145073,
0.97950604,
0.2449791
],
[
0.62406227,
0.842292,
0.40979967
],
[
0.12264891,
0.22645608,
0.90673807
]
] |
[
[
3.3502093140760483,
0,
0.1619213583135163
],
[
0.5864402225879333,
4.33164123190787,
-1.107306324495025
],
[
0,
0,
6.05503
]
] |
[
true,
true,
true
] |
C-134208-315-28
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52839000
_cell_length_b 5.26286000
_cell_length_c 5.55160000
_cell_angle_alpha 89.95035000
_cell_angle_beta 76.81414000
_cell_angle_gamma 89.98278000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.92504825
_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 0.48695981 0.16807786 -0.02101879 1
C C1 1 0.12243471 0.81863662 0.70608778 1
C C2 1 0.78974566 0.30416432 0.37228739 1
C C3 1 0.25803180 0.43819265 0.43557597 1
C C4 1 0.91057608 0.16772294 0.13129743 1
C C5 1 0.25866570 0.89692099 0.43512396 1
C C6 1 0.54883743 0.44302376 0.85295016 1
C C7 1 0.33742266 0.66772970 0.27886161 1
C C8 1 0.45666728 0.66835106 1.03637362 1
C C9 1 0.79031855 0.03071895 0.37156112 1
C C10 1 0.12198968 0.51796217 0.70622686 1
C C11 1 0.54921673 0.89379459 0.85274079 1
| -154.155356 | 38 | 38 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52839000
_cell_length_b 10.81046754
_cell_length_c 5.26286000
_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 143.85016306
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.51304019 0.50000000 1.0
C C1 1 0.50000000 0.37659348 0.84944124 1.0
C C2 1 0.00000000 0.20969328 0.36391354 1.0
C C3 1 0.50000000 0.24133757 0.22988521 1.0
C C4 1 0.00000000 0.08919830 0.50000000 1.0
C C5 1 0.50000000 0.24133757 0.77011479 1.0
C C6 1 0.00000000 0.45002466 0.22505410 1.0
C C7 1 0.50000000 0.16298039 0.00000000 1.0
C C8 1 0.50000000 0.04173639 0.00000000 1.0
C C9 1 0.00000000 0.20969328 0.63608646 1.0
C C10 1 0.50000000 0.37659348 0.15055876 1.0
C C11 1 0.00000000 0.45002466 0.77494590 1.0
C C12 1 0.50000000 0.01304019 0.50000000 1.0
C C13 1 0.00000000 0.87659347 0.84944124 1.0
C C14 1 0.50000000 0.70969328 0.36391354 1.0
C C15 1 0.00000000 0.74133757 0.22988521 1.0
C C16 1 0.50000000 0.58919830 0.50000000 1.0
C C17 1 0.00000000 0.74133757 0.77011479 1.0
C C18 1 0.50000000 0.95002466 0.22505410 1.0
C C19 1 0.00000000 0.66298039 0.00000000 1.0
C C20 1 0.00000000 0.54173640 0.00000000 1.0
C C21 1 0.50000000 0.70969328 0.63608646 1.0
C C22 1 0.00000000 0.87659347 0.15055876 1.0
C C23 1 0.50000000 0.95002466 0.77494590 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.48695981,
0.16807786,
0.97898121
],
[
0.12243471,
0.81863662,
0.70608778
],
[
0.78974566,
0.30416432,
0.37228739
],
[
0.2580318,
0.43819265,
0.43557597
],
[
0.91057608,
0.16772294,
0.13129743
],
[
0.2586657,
0.89692099,
0.43512396
],
[
0.54883743,
0.44302376,
0.85295016
],
[
0.33742266,
0.6677297,
0.27886161
],
[
0.45666728,
0.66835106,
0.036373619999999995
],
[
0.79031855,
0.03071895,
0.37156112
],
[
0.12198968,
0.51796217,
0.70622686
],
[
0.54921673,
0.89379459,
0.85274079
]
] |
[
[
2.4617295737045604,
0,
0.5767525448997715
],
[
0.0005560782271005058,
5.262857994630809,
0.0045605622005316605
],
[
0,
0,
5.5516
]
] |
[
true,
true,
true
] |
C-72714-6010-29
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06429000
_cell_length_b 2.43293000
_cell_length_c 7.58632000
_cell_angle_alpha 71.93574000
_cell_angle_beta 56.25288000
_cell_angle_gamma 68.32787000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.29839598
_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 0.60279633 0.89375512 0.08365492 1
C C1 1 0.49273119 0.33809599 0.19472517 1
C C2 1 0.15903059 0.67158240 0.52813700 1
C C3 1 0.82567638 0.00491464 0.86139846 1
C C4 1 0.93562896 0.56061190 0.75040066 1
C C5 1 0.26934264 0.22706785 0.41706638 1
| -154.444981 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19647918
_cell_length_b 2.43293000
_cell_length_c 3.33028007
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.86001351
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.87866839
_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 0.33370740 0.00000000 0.50046815 1.0
C C1 1 0.66629260 0.00000000 0.49953185 1.0
C C2 1 0.83370740 0.50000000 0.50046815 1.0
C C3 1 0.16629260 0.50000000 0.49953185 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.60279633,
0.89375512,
0.08365492
],
[
0.49273119,
0.33809599,
0.19472517
],
[
0.15903059,
0.6715824,
0.528137
],
[
0.82567638,
0.00491464,
0.86139846
],
[
0.93562896,
0.5606119,
0.75040066
],
[
0.26934264,
0.22706785,
0.41706638
]
] |
[
[
2.547949588444108,
0,
1.7023002375748826
],
[
0.5765156585468716,
2.2400092872417643,
0.7544113423198966
],
[
0,
0,
7.58632
]
] |
[
true,
true,
true
] |
C-102864-296-36
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04818000
_cell_length_b 4.92007000
_cell_length_c 7.06266000
_cell_angle_alpha 62.80705000
_cell_angle_beta 77.23431000
_cell_angle_gamma 68.24004000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.32972243
_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 0.24012175 0.77111992 0.95000866 1
C C1 1 0.63760873 0.37899211 0.73657391 1
C C2 1 0.73649123 0.27376632 0.25905062 1
C C3 1 1.04593977 -0.04215680 0.25944169 1
C C4 1 0.73657552 0.27622111 0.93981983 1
C C5 1 0.03344012 0.97494481 0.05402838 1
C C6 1 1.13119390 0.88297438 0.72777713 1
C C7 1 0.55060824 0.46336686 1.05250893 1
C C8 1 0.63243838 0.37938046 0.41907962 1
C C9 1 0.31898211 0.69470004 0.41924913 1
C C10 1 0.82382149 0.19124578 0.62433837 1
C C11 1 0.33728846 0.67952282 0.62336791 1
| -154.25587 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04818000
_cell_length_b 4.73064009
_cell_length_c 6.50604865
_cell_angle_alpha 104.15102778
_cell_angle_beta 92.31997404
_cell_angle_gamma 104.99796060
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.32972243
_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 0.60965246 0.55518854 0.61111576 1.0
C C1 1 0.40157688 0.94962598 0.39768101 1.0
C C2 1 0.91771030 0.36687689 0.92015772 1.0
C C3 1 0.91162679 0.05134485 0.92054879 1.0
C C4 1 0.59842312 0.05037402 0.60231899 1.0
C C5 1 0.71081544 0.86303315 0.71513549 1.0
C C6 1 0.39034754 0.44481146 0.38888424 1.0
C C7 1 0.71488616 0.34993574 0.71361603 1.0
C C8 1 0.08228970 0.63312311 0.07984228 1.0
C C9 1 0.08837321 0.94865515 0.07945121 1.0
C C10 1 0.28511384 0.65006426 0.28638397 1.0
C C11 1 0.28918456 0.13696685 0.28486451 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.24012175,
0.77111992,
0.95000866
],
[
0.63760873,
0.37899211,
0.73657391
],
[
0.73649123,
0.27376632,
0.25905062
],
[
0.045939769999999935,
0.9578432,
0.25944169
],
[
0.73657552,
0.27622111,
0.93981983
],
[
0.03344012,
0.97494481,
0.05402838
],
[
0.13119389999999997,
0.88297438,
0.72777713
],
[
0.55060824,
0.46336686,
0.0525089299999999
],
[
0.63243838,
0.37938046,
0.41907962
],
[
0.31898211,
0.69470004,
0.41924913
],
[
0.82382149,
0.19124578,
0.62433837
],
[
0.33728846,
0.67952282,
0.62336791
]
] |
[
[
2.972834622451484,
0,
0.6735396201811322
],
[
1.3607788265808145,
4.159326661326682,
2.2484153340533797
],
[
0,
0,
7.06266
]
] |
[
true,
true,
true
] |
C-80199-6032-23
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45984000
_cell_length_b 5.07239000
_cell_length_c 6.44891000
_cell_angle_alpha 80.26313000
_cell_angle_beta 88.81253000
_cell_angle_gamma 84.56389000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 78.94808215
_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 0.47182270 0.21984366 0.80400287 1
C C1 1 -0.01731475 0.63655165 0.14330511 1
C C2 1 0.97184099 0.18699225 0.91111970 1
C C3 1 -0.01183231 0.69383974 0.91292804 1
C C4 1 0.48984113 0.71942542 0.80572569 1
C C5 1 0.97556627 0.36395658 0.24512897 1
C C6 1 -0.00893086 0.81230990 0.47791837 1
C C7 1 -0.02557505 0.13616243 0.14161543 1
C C8 1 0.47239721 0.27944409 0.58245812 1
C C9 1 0.49115570 0.77973276 0.58412932 1
C C10 1 -0.01560685 0.86421317 0.24704195 1
C C11 1 0.97334544 0.30602463 0.47611034 1
| -154.068698 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45984000
_cell_length_b 2.53619500
_cell_length_c 6.44891000
_cell_angle_alpha 80.26313000
_cell_angle_beta 88.81253000
_cell_angle_gamma 84.56389000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.47404108
_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 0.99952773 0.94004612 0.61078528 1.0
C C1 1 0.49725092 0.77349112 0.94838127 1.0
C C2 1 0.49870016 0.88160903 0.71794487 1.0
C C3 1 0.50274909 0.22650888 0.05161873 1.0
C C4 1 0.50129984 0.11839097 0.28205513 1.0
C C5 1 0.00047227 0.05995388 0.38921472 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.4718227,
0.21984366,
0.80400287
],
[
0.98268525,
0.63655165,
0.14330511
],
[
0.97184099,
0.18699225,
0.9111197
],
[
0.98816769,
0.69383974,
0.91292804
],
[
0.48984113,
0.71942542,
0.80572569
],
[
0.97556627,
0.36395658,
0.24512897
],
[
0.99106914,
0.8123099,
0.47791837
],
[
0.97442495,
0.13616243,
0.14161543
],
[
0.47239721,
0.27944409,
0.58245812
],
[
0.4911557,
0.77973276,
0.58412932
],
[
0.98439315,
0.86421317,
0.24704195
],
[
0.97334544,
0.30602463,
0.47611034
]
] |
[
[
2.4593117234336015,
0,
0.05097717707021851
],
[
0.46285788070831996,
4.977848654671989,
0.8578610992150633
],
[
0,
0,
6.44891
]
] |
[
true,
true,
true
] |
C-90829-2589-37
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44766000
_cell_length_b 4.81038000
_cell_length_c 6.46265000
_cell_angle_alpha 90.76911000
_cell_angle_beta 112.22020000
_cell_angle_gamma 104.61116000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.65867123
_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 0.70978386 0.25455959 0.61681335 1
C C1 1 0.71663342 0.11837214 0.19119970 1
C C2 1 0.50360508 0.72962736 0.67213788 1
C C3 1 0.22175229 0.55373714 -0.02035359 1
C C4 1 -0.04006257 0.25185348 0.86871286 1
C C5 1 0.45380833 0.08766200 0.94374996 1
C C6 1 0.48476741 0.58479793 0.22705917 1
C C7 1 0.43780871 0.94192181 0.49855559 1
C C8 1 0.22631977 0.41762166 0.55245800 1
C C9 1 0.97670013 0.42060905 0.30101891 1
C C10 1 0.18133946 0.77764477 0.82622927 1
C C11 1 0.76050889 -0.10587833 0.34484870 1
| -154.31598 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30964826
_cell_length_b 2.44766000
_cell_length_c 5.98271741
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.97723832
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 135.31773277
_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 0.70891459 0.50000000 0.03217768 1.0
C C1 1 0.64082087 0.00000000 0.60656402 1.0
C C2 1 0.94644848 0.00000000 0.08750220 1.0
C C3 1 0.85917913 0.50000000 0.39343598 1.0
C C4 1 0.70756154 0.50000000 0.28407719 1.0
C C5 1 0.62546580 0.00000000 0.35911428 1.0
C C6 1 0.87453420 0.50000000 0.64088572 1.0
C C7 1 0.05355152 0.00000000 0.91249780 1.0
C C8 1 0.79108541 0.00000000 0.96782232 1.0
C C9 1 0.79243846 0.00000000 0.71592281 1.0
C C10 1 0.97045718 0.50000000 0.24159359 1.0
C C11 1 0.02954282 0.50000000 0.75840641 1.0
C C12 1 0.20891459 0.00000000 0.03217768 1.0
C C13 1 0.14082087 0.50000000 0.60656402 1.0
C C14 1 0.44644848 0.50000000 0.08750220 1.0
C C15 1 0.35917913 0.00000000 0.39343598 1.0
C C16 1 0.20756154 0.00000000 0.28407719 1.0
C C17 1 0.12546580 0.50000000 0.35911428 1.0
C C18 1 0.37453420 0.00000000 0.64088572 1.0
C C19 1 0.55355152 0.50000000 0.91249780 1.0
C C20 1 0.29108541 0.50000000 0.96782232 1.0
C C21 1 0.29243846 0.50000000 0.71592281 1.0
C C22 1 0.47045718 0.00000000 0.24159359 1.0
C C23 1 0.52954282 0.00000000 0.75840641 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.70978386,
0.25455959,
0.61681335
],
[
0.71663342,
0.11837214,
0.1911997
],
[
0.50360508,
0.72962736,
0.67213788
],
[
0.22175229,
0.55373714,
0.97964641
],
[
0.95993743,
0.25185348,
0.86871286
],
[
0.45380833,
0.087662,
0.94374996
],
[
0.48476741,
0.58479793,
0.22705917
],
[
0.43780871,
0.94192181,
0.49855559
],
[
0.22631977,
0.41762166,
0.552458
],
[
0.97670013,
0.42060905,
0.30101891
],
[
0.18133946,
0.77764477,
0.82622927
],
[
0.76050889,
0.89412167,
0.3448487
]
] |
[
[
2.2658902014334337,
0,
-0.9256246921122802
],
[
-1.3371767466926814,
4.620340331736798,
-0.06457020544088621
],
[
0,
0,
6.46265
]
] |
[
true,
true,
true
] |
C-126136-4977-13
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88999000
_cell_length_b 4.83034000
_cell_length_c 4.88970000
_cell_angle_alpha 108.22391000
_cell_angle_beta 59.54217000
_cell_angle_gamma 66.76104000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.72637799
_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 1.06697148 0.55724939 0.93057212 1
C C1 1 0.12925710 1.00804007 0.44844090 1
C C2 1 0.27481143 0.04147399 0.14474845 1
C C3 1 0.06666259 0.09922440 0.00425287 1
C C4 1 0.50531646 0.16404373 0.56236228 1
C C5 1 0.81898370 0.51990861 0.18088396 1
C C6 1 0.75543530 0.06959103 0.66496525 1
C C7 1 0.38056101 0.91309811 0.54991333 1
C C8 1 0.60999186 0.03596673 -0.03151421 1
C C9 1 0.81910845 -0.02187016 1.10807184 1
| -154.144283 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67427218
_cell_length_b 4.83034000
_cell_length_c 4.88970000
_cell_angle_alpha 108.22391000
_cell_angle_beta 104.18422874
_cell_angle_gamma 111.92170323
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.72637799
_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 0.62399389 0.14266428 0.49883797 1.0
C C1 1 0.68627951 0.65574058 0.07899237 1.0
C C2 1 0.83183384 0.83472883 0.92085425 1.0
C C3 1 0.62368500 0.68433040 0.57220983 1.0
C C4 1 0.06233887 0.18780360 0.56897311 1.0
C C5 1 0.37600611 0.85733572 0.50116203 1.0
C C6 1 0.31372049 0.34425942 0.92100763 1.0
C C7 1 0.93766113 0.81219640 0.43102689 1.0
C C8 1 0.16816616 0.16527117 0.07914575 1.0
C C9 1 0.37631500 0.31566960 0.42779017 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.06697148000000008,
0.55724939,
0.93057212
],
[
0.1292571,
0.008040070000000066,
0.4484409
],
[
0.27481143,
0.04147399,
0.14474845
],
[
0.06666259,
0.0992244,
0.00425287
],
[
0.50531646,
0.16404373,
0.56236228
],
[
0.8189837,
0.51990861,
0.18088396
],
[
0.7554353,
0.06959103,
0.66496525
],
[
0.38056101,
0.91309811,
0.54991333
],
[
0.60999186,
0.03596673,
0.96848579
],
[
0.81910845,
0.97812984,
0.10807184000000003
]
] |
[
[
4.215183497307712,
0,
2.478755793563521
],
[
3.0993187364138577,
3.382972022753793,
-1.5105986161052556
],
[
0,
0,
4.8897
]
] |
[
true,
true,
true
] |
C-177222-86-18
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87073000
_cell_length_b 4.66796000
_cell_length_c 5.76508000
_cell_angle_alpha 51.91510000
_cell_angle_beta 80.77865000
_cell_angle_gamma 94.17404000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.53824195
_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 0.38629868 0.73456249 0.41036958 1
C C1 1 0.38482929 0.23836727 -0.06714066 1
C C2 1 0.38583758 0.73434061 0.95962335 1
C C3 1 0.38428698 0.36687842 0.09431514 1
C C4 1 0.38565731 0.86295047 0.12097088 1
C C5 1 0.38353010 0.05038068 0.64827431 1
C C6 1 0.38493446 0.36705204 0.64329543 1
C C7 1 0.38700831 0.05095151 0.40552197 1
| -154.185435 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87073000
_cell_length_b 4.66796000
_cell_length_c 4.67192205
_cell_angle_alpha 76.23176006
_cell_angle_beta 74.30779871
_cell_angle_gamma 85.82596000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.53824195
_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 0.49931789 0.06729230 0.11646293 1.0
C C1 1 0.50078728 0.09358684 0.59397317 1.0
C C2 1 0.49977899 0.61632419 0.56720916 1.0
C C3 1 0.50022101 0.38367581 0.43279084 1.0
C C4 1 0.49921272 0.90641316 0.40602683 1.0
C C5 1 0.50208647 0.62101522 0.87855819 1.0
C C6 1 0.50068211 0.93270770 0.88353707 1.0
C C7 1 0.49791353 0.37898478 0.12144181 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.38629868,
0.73456249,
0.41036958
],
[
0.38482929,
0.23836727,
0.93285934
],
[
0.38583758,
0.73434061,
0.95962335
],
[
0.38428698,
0.36687842,
0.09431514
],
[
0.38565731,
0.86295047,
0.12097088
],
[
0.3835301,
0.05038068,
0.64827431
],
[
0.38493446,
0.36705204,
0.64329543
],
[
0.38700831,
0.05095151,
0.40552197
]
] |
[
[
2.833630466386804,
0,
0.4600316433295679
],
[
-0.8116629318364047,
3.5833656299108685,
2.87933058349614
],
[
0,
0,
5.76508
]
] |
[
true,
true,
true
] |
C-90825-876-33
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47432000
_cell_length_b 3.69605000
_cell_length_c 6.19771000
_cell_angle_alpha 76.37667000
_cell_angle_beta 78.51235000
_cell_angle_gamma 90.01553000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.91494598
_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 0.24183796 0.77820685 0.25125247 1
C C1 1 0.57846146 0.44420880 0.57948207 1
C C2 1 1.01192332 0.37132050 0.71337988 1
C C3 1 0.33369838 0.14633632 0.06788879 1
C C4 1 0.90011095 0.21670524 0.93410505 1
C C5 1 0.24131894 0.37043201 0.25233773 1
C C6 1 0.67056374 0.81380000 0.39529967 1
C C7 1 0.67144405 0.22204677 0.39339433 1
| -154.206818 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.14711201
_cell_length_b 2.47432000
_cell_length_c 3.69605000
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.91061473
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 107.82990521
_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 0.71436289 0.50000000 0.51779657 1.0
C C1 1 0.87847769 0.00000000 0.85179462 1.0
C C2 1 0.94542659 0.50000000 0.92468292 1.0
C C3 1 0.62152231 0.50000000 0.14820538 1.0
C C4 1 0.05457341 0.50000000 0.07531708 1.0
C C5 1 0.71490552 0.50000000 0.92557141 1.0
C C6 1 0.78563711 0.00000000 0.48220343 1.0
C C7 1 0.78509448 0.00000000 0.07442859 1.0
C C8 1 0.21436289 0.00000000 0.51779657 1.0
C C9 1 0.37847769 0.50000000 0.85179462 1.0
C C10 1 0.44542659 0.00000000 0.92468292 1.0
C C11 1 0.12152231 0.00000000 0.14820538 1.0
C C12 1 0.55457341 0.00000000 0.07531708 1.0
C C13 1 0.21490552 0.00000000 0.92557141 1.0
C C14 1 0.28563711 0.50000000 0.48220343 1.0
C C15 1 0.28509448 0.50000000 0.07442859 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.24183796,
0.77820685,
0.25125247
],
[
0.57846146,
0.4442088,
0.57948207
],
[
0.01192331999999996,
0.3713205,
0.71337988
],
[
0.33369838,
0.14633632,
0.06788879
],
[
0.90011095,
0.21670524,
0.93410505
],
[
0.24131894,
0.37043201,
0.25233773
],
[
0.67056374,
0.8138,
0.39529967
],
[
0.67144405,
0.22204677,
0.39339433
]
] |
[
[
2.424753568733974,
0,
0.49277742776212535
],
[
-0.17794426129518698,
3.587652049218865,
0.8705597142688103
],
[
0,
0,
6.19771
]
] |
[
true,
true,
true
] |
C-136208-4716-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48314000
_cell_length_b 2.48264000
_cell_length_c 10.49753000
_cell_angle_alpha 103.66030000
_cell_angle_beta 83.20332000
_cell_angle_gamma 120.03087000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 54.44218331
_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 0.61272187 0.60724260 0.73819906 1
C C1 1 0.27948841 0.33869410 0.13720016 1
C C2 1 0.28003910 1.19030751 0.98785220 1
C C3 1 0.61277638 0.20486114 0.33588686 1
C C4 1 0.94622365 0.47312989 0.93775435 1
C C5 1 -0.05459889 0.07178172 0.53669241 1
C C6 1 0.61197700 0.45576108 0.58713433 1
C C7 1 0.61238747 0.05506617 0.18698162 1
C C8 1 0.94640235 0.92119834 0.38577348 1
C C9 1 -0.05390965 0.32368266 0.78848073 1
| -154.533831 | 164 | 164 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48289000
_cell_length_b 2.48289000
_cell_length_c 10.20058687
_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 C10
_cell_volume 54.45913628
_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 0.33333333 0.66666667 0.67621279 1.0
C C1 1 0.00000000 0.00000000 0.07521389 1.0
C C2 1 0.00000000 0.00000000 0.92478611 1.0
C C3 1 0.33333333 0.66666667 0.27390059 1.0
C C4 1 0.66666667 0.33333333 0.87576808 1.0
C C5 1 0.66666667 0.33333333 0.47470614 1.0
C C6 1 0.33333333 0.66666667 0.52529386 1.0
C C7 1 0.33333333 0.66666667 0.12423192 1.0
C C8 1 0.66666667 0.33333333 0.32378721 1.0
C C9 1 0.66666667 0.33333333 0.72609941 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.61272187,
0.6072426,
0.73819906
],
[
0.27948841,
0.3386941,
0.13720016
],
[
0.2800391,
0.19030751,
0.9878522
],
[
0.61277638,
0.20486114,
0.33588686
],
[
0.94622365,
0.47312989,
0.93775435
],
[
0.94540111,
0.07178172,
0.53669241
],
[
0.611977,
0.45576108,
0.58713433
],
[
0.61238747,
0.05506617,
0.18698162
],
[
0.94640235,
0.92119834,
0.38577348
],
[
0.94609035,
0.32368266,
0.78848073
]
] |
[
[
2.4656894042598116,
0,
0.29387075615123015
],
[
-1.1813926275459672,
2.103342707744011,
-0.5863124448279496
],
[
0,
0,
10.49753
]
] |
[
true,
true,
true
] |
C-28250-3871-35
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43258000
_cell_length_b 3.99065000
_cell_length_c 4.64484000
_cell_angle_alpha 84.16839000
_cell_angle_beta 105.58738000
_cell_angle_gamma 89.77167000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.18399423
_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 0.22953394 0.60057545 0.49376191 1
C C1 1 1.00850637 0.15585802 0.04950811 1
C C2 1 0.56177451 1.26926569 0.15888497 1
C C3 1 0.67638806 0.48660294 0.38465058 1
C C4 1 0.34260454 0.82100788 0.71741995 1
C C5 1 -0.10413082 -0.06607277 0.82686599 1
| -154.460578 | 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42903013
_cell_length_b 2.42903013
_cell_length_c 8.44794003
_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 43.16654177
_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 0.33190748 1.0
C C1 1 0.00000000 0.00000000 0.33475918 1.0
C C2 1 0.00000000 0.00000000 0.66524082 1.0
C C3 1 0.66666667 0.33333333 0.66809252 1.0
C C4 1 0.66666667 0.33333333 0.99857415 1.0
C C5 1 0.33333333 0.66666667 0.00142585 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.22953394,
0.60057545,
0.49376191
],
[
0.008506370000000096,
0.15585802,
0.04950811
],
[
0.56177451,
0.2692656899999999,
0.15888497
],
[
0.67638806,
0.48660294,
0.38465058
],
[
0.34260454,
0.82100788,
0.71741995
],
[
0.89586918,
0.93392723,
0.82686599
]
] |
[
[
2.343114027524993,
0,
-0.653652897504178
],
[
0.1296235247037208,
3.9678808883233927,
0.4054706159777123
],
[
0,
0,
4.64484
]
] |
[
true,
true,
true
] |
C-172930-9950-1
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48197000
_cell_length_b 3.84325000
_cell_length_c 4.48867000
_cell_angle_alpha 89.96542000
_cell_angle_beta 123.57151000
_cell_angle_gamma 89.99728000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.67467737
_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 1.00268160 1.00442483 0.37211699 1
C C1 1 0.73838585 0.59300042 0.60832389 1
C C2 1 0.73503192 0.29873616 0.10463686 1
C C3 1 0.73902177 0.00381795 0.60874140 1
C C4 1 1.00188759 0.59331987 0.37169330 1
C C5 1 0.00714068 0.29818168 0.87613797 1
| -154.151381 | 51 | 51 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48197000
_cell_length_b 3.73994328
_cell_length_c 3.84325000
_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 35.67468763
_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 0.38189655 0.70555248 1.0
C C1 1 0.25000000 0.61810345 0.29444752 1.0
C C2 1 0.75000000 0.11441642 0.00000000 1.0
C C3 1 0.25000000 0.61810345 0.70555248 1.0
C C4 1 0.75000000 0.38189655 0.29444752 1.0
C C5 1 0.25000000 0.88558358 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.0026816000000000617,
0.004424830000000046,
0.37211699
],
[
0.73838585,
0.59300042,
0.60832389
],
[
0.73503192,
0.29873616,
0.10463686
],
[
0.73902177,
0.00381795,
0.6087414
],
[
0.001887589999999939,
0.59331987,
0.3716933
],
[
0.00714068,
0.29818168,
0.87613797
]
] |
[
[
2.0679682418667347,
0,
-1.3724731077622638
],
[
0.0017584100714721613,
3.8432488977752293,
0.002319535191967763
],
[
0,
0,
4.48867
]
] |
[
true,
true,
true
] |
C-41262-9862-28
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77673000
_cell_length_b 4.75913000
_cell_length_c 3.90599000
_cell_angle_alpha 114.24728000
_cell_angle_beta 90.03521000
_cell_angle_gamma 66.90332000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.79356341
_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 0.72720832 0.55650283 0.10595556 1
C C1 1 0.33056847 0.28577610 -0.31455028 1
C C2 1 0.96187738 0.95465965 0.63104107 1
C C3 1 0.57919568 1.15419335 1.26661138 1
C C4 1 0.54458197 0.03964573 0.84671672 1
C C5 1 -0.05911486 0.31026361 0.69839273 1
C C6 1 0.69206668 0.44232968 0.41119618 1
C C7 1 0.36442243 0.77825024 0.71245872 1
C C8 1 0.31088318 0.64102964 -0.02539157 1
C C9 1 0.90819004 0.81759327 0.23159038 1
| -154.079439 | 5 | 5 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67857426
_cell_length_b 3.90599000
_cell_length_c 3.77673000
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.46516225
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 115.58714902
_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 0.87038058 0.67907215 0.09131318 1.0
C C1 1 0.00574394 0.39392968 0.69467333 1.0
C C2 1 0.67130217 0.00507925 0.32598224 1.0
C C3 1 0.07153532 0.04088271 0.94330053 1.0
C C4 1 0.12961942 0.67907215 0.90868682 1.0
C C5 1 0.99425606 0.39392968 0.30532667 1.0
C C6 1 0.92846468 0.04088271 0.05669947 1.0
C C7 1 0.75950687 0.17470161 0.72852728 1.0
C C8 1 0.82869783 0.50507925 0.67401776 1.0
C C9 1 0.74049313 0.67470161 0.27147272 1.0
C C10 1 0.37038058 0.17907215 0.09131318 1.0
C C11 1 0.50574394 0.89392968 0.69467333 1.0
C C12 1 0.17130217 0.50507925 0.32598224 1.0
C C13 1 0.57153532 0.54088271 0.94330053 1.0
C C14 1 0.62961942 0.17907215 0.90868682 1.0
C C15 1 0.49425606 0.89392968 0.30532667 1.0
C C16 1 0.42846468 0.54088271 0.05669947 1.0
C C17 1 0.25950687 0.67470161 0.72852728 1.0
C C18 1 0.32869783 0.00507925 0.67401776 1.0
C C19 1 0.24049313 0.17470161 0.27147272 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.72720832,
0.55650283,
0.10595556
],
[
0.33056847,
0.2857761,
0.68544972
],
[
0.96187738,
0.95465965,
0.63104107
],
[
0.57919568,
0.1541933499999999,
0.26661138000000006
],
[
0.54458197,
0.03964573,
0.84671672
],
[
0.94088514,
0.31026361,
0.69839273
],
[
0.69206668,
0.44232968,
0.41119618
],
[
0.36442243,
0.77825024,
0.71245872
],
[
0.31088318,
0.64102964,
0.97460843
],
[
0.90819004,
0.81759327,
0.23159038
]
] |
[
[
3.7767292868634197,
0,
-0.002320915363405258
],
[
1.8657289599681017,
3.917711845342572,
-1.9544584164670387
],
[
0,
0,
3.90599
]
] |
[
true,
true,
true
] |
C-107746-1080-50
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48019000
_cell_length_b 2.48082000
_cell_length_c 8.66194000
_cell_angle_alpha 106.63044000
_cell_angle_beta 89.99664000
_cell_angle_gamma 120.01264000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.55685715
_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 0.33294911 0.45052386 0.60565816 1
C C1 1 0.83316114 0.45147986 0.85705419 1
C C2 1 0.79261182 0.36859262 0.29485762 1
C C3 1 0.66744555 0.11956052 0.10844403 1
C C4 1 0.45798567 0.70089014 0.79392222 1
C C5 1 0.62468837 0.03344949 0.54301567 1
C C6 1 0.50073302 0.78510322 0.35700054 1
C C7 1 0.95901843 0.70257499 0.04585837 1
| -154.531751 | 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48011057
_cell_length_b 2.48011057
_cell_length_c 24.52574969
_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 C24
_cell_volume 130.64566654
_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 0.66666667 0.33333333 0.42622413 1.0
C C1 1 0.33333333 0.66666667 0.51002281 1.0
C C2 1 0.00000000 0.00000000 0.32262395 1.0
C C3 1 0.00000000 0.00000000 0.26048609 1.0
C C4 1 0.66666667 0.33333333 0.48997719 1.0
C C5 1 0.33333333 0.66666667 0.40618058 1.0
C C6 1 0.33333333 0.66666667 0.34404271 1.0
C C7 1 0.66666667 0.33333333 0.24044253 1.0
C C8 1 0.33333333 0.66666667 0.75955747 1.0
C C9 1 0.00000000 0.00000000 0.84335614 1.0
C C10 1 0.66666667 0.33333333 0.65595729 1.0
C C11 1 0.66666667 0.33333333 0.59381942 1.0
C C12 1 0.33333333 0.66666667 0.82331052 1.0
C C13 1 1.00000000 0.00000000 0.73951391 1.0
C C14 1 1.00000000 0.00000000 0.67737605 1.0
C C15 1 0.33333333 0.66666667 0.57377587 1.0
C C16 1 0.00000000 0.00000000 0.09289080 1.0
C C17 1 0.66666667 0.33333333 0.17668948 1.0
C C18 1 0.33333333 0.66666667 0.98929062 1.0
C C19 1 0.33333333 0.66666667 0.92715276 1.0
C C20 1 0.00000000 0.00000000 0.15664386 1.0
C C21 1 0.66666667 0.33333333 0.07284724 1.0
C C22 1 0.66666667 0.33333333 0.01070938 1.0
C C23 1 0.00000000 0.00000000 0.90710920 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.33294911,
0.45052386,
0.60565816
],
[
0.83316114,
0.45147986,
0.85705419
],
[
0.79261182,
0.36859262,
0.29485762
],
[
0.66744555,
0.11956052,
0.10844403
],
[
0.45798567,
0.70089014,
0.79392222
],
[
0.62468837,
0.03344949,
0.54301567
],
[
0.50073302,
0.78510322,
0.35700054
],
[
0.95901843,
0.70257499,
0.04585837
]
] |
[
[
2.4801899957353024,
0,
0.00014544593800906467
],
[
-1.2408423045390353,
2.0274792264528374,
-0.7100043901050613
],
[
0,
0,
8.66194
]
] |
[
true,
true,
true
] |
C-136249-3748-28
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47434000
_cell_length_b 3.68228000
_cell_length_c 8.34442000
_cell_angle_alpha 67.96200000
_cell_angle_beta 72.86575000
_cell_angle_gamma 90.10301000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.80122175
_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 0.01424300 0.84059195 0.32332213 1
C C1 1 0.37961670 0.41036125 0.95454531 1
C C2 1 0.61772809 0.98175650 0.21930382 1
C C3 1 -0.23604886 0.40403986 0.07158300 1
C C4 1 0.52762616 0.83131640 0.80685851 1
C C5 1 0.76727968 0.81273935 0.06850567 1
C C6 1 0.37711258 0.00141394 0.95754431 1
C C7 1 0.13124692 0.97165804 0.70268052 1
C C8 1 0.28420789 0.31040573 0.55223088 1
C C9 1 0.86470115 0.49787448 0.47217865 1
| -154.185889 | 11 | 11 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68228000
_cell_length_b 2.47434000
_cell_length_c 7.35214250
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.26539473
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.80139614
_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 0.75521224 0.25000000 0.18967919 1.0
C C1 1 0.55421976 0.25000000 0.55845601 1.0
C C2 1 0.71806600 0.75000000 0.29369750 1.0
C C3 1 0.44578024 0.75000000 0.44154399 1.0
C C4 1 0.28193400 0.25000000 0.70630250 1.0
C C5 1 0.03788130 0.75000000 0.44449565 1.0
C C6 1 0.96211870 0.25000000 0.55550435 1.0
C C7 1 0.24478776 0.75000000 0.81032081 1.0
C C8 1 0.05648971 0.75000000 0.96077045 1.0
C C9 1 0.94351029 0.25000000 0.03922955 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.014243,
0.84059195,
0.32332213
],
[
0.3796167,
0.41036125,
0.95454531
],
[
0.61772809,
0.9817565,
0.21930382
],
[
0.76395114,
0.40403986,
0.071583
],
[
0.52762616,
0.8313164,
0.80685851
],
[
0.76727968,
0.81273935,
0.06850567
],
[
0.37711258,
0.00141394,
0.95754431
],
[
0.13124692,
0.97165804,
0.70268052
],
[
0.28420789,
0.31040573,
0.55223088
],
[
0.86470115,
0.49787448,
0.47217865
]
] |
[
[
2.364521550893702,
0,
0.7289693210000286
],
[
-0.4328892888744194,
3.3856727145410024,
1.3816704136625204
],
[
0,
0,
8.34442
]
] |
[
true,
true,
true
] |
C-73637-6506-6
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30613000
_cell_length_b 3.28834000
_cell_length_c 4.79966000
_cell_angle_alpha 72.68033000
_cell_angle_beta 63.30397000
_cell_angle_gamma 49.01927000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.83780038
_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 0.69374036 0.77445288 0.86307273 1
C C1 1 0.05463052 0.27426175 0.36304365 1
C C2 1 0.69387343 0.27423152 0.36307354 1
C C3 1 0.69365189 0.31557668 0.04362716 1
C C4 1 0.33281254 0.31597571 0.04382295 1
C C5 1 0.33299551 0.81572367 0.54383842 1
C C6 1 0.05445796 0.77451347 0.86306330 1
C C7 1 0.69382248 0.81533141 0.54360466 1
| -154.331275 | 139 | 139 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30571729
_cell_length_b 4.30571729
_cell_length_c 2.47248286
_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 45.83785779
_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 0.81959879 0.81959879 0.00000000 1.0
C C1 1 0.31959879 0.68040121 0.50000000 1.0
C C2 1 0.68040121 0.68040121 0.50000000 1.0
C C3 1 0.18040121 0.81959879 0.00000000 1.0
C C4 1 0.31959879 0.31959879 0.50000000 1.0
C C5 1 0.81959879 0.18040121 0.00000000 1.0
C C6 1 0.18040121 0.18040121 0.00000000 1.0
C C7 1 0.68040121 0.31959879 0.50000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.69374036,
0.77445288,
0.86307273
],
[
0.05463052,
0.27426175,
0.36304365
],
[
0.69387343,
0.27423152,
0.36307354
],
[
0.69365189,
0.31557668,
0.04362716
],
[
0.33281254,
0.31597571,
0.04382295
],
[
0.33299551,
0.81572367,
0.54383842
],
[
0.05445796,
0.77451347,
0.8630633
],
[
0.69382248,
0.81533141,
0.54360466
]
] |
[
[
3.847107390450738,
0,
1.9345594597321913
],
[
1.9215428854941061,
2.482441286449084,
0.9789474726153594
],
[
0,
0,
4.79966
]
] |
[
true,
true,
true
] |
C-90833-5103-10
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44496000
_cell_length_b 3.38252000
_cell_length_c 8.65710000
_cell_angle_alpha 122.46896000
_cell_angle_beta 81.82759000
_cell_angle_gamma 111.20790000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.18934821
_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 0.87241901 0.32078107 0.75105263 1
C C1 1 0.15898458 0.24132279 0.08933764 1
C C2 1 0.70913356 0.42970982 0.17982741 1
C C3 1 0.65765068 0.94048414 0.79645234 1
C C4 1 0.09427097 -0.09195043 0.89075986 1
C C5 1 0.36523214 1.01607963 0.45850648 1
C C6 1 0.43652278 0.35340575 0.65687307 1
C C7 1 0.81267109 0.82531404 0.36835727 1
| -154.173546 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30687086
_cell_length_b 2.44496000
_cell_length_c 7.41257693
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.52619133
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 112.37874858
_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 0.89261583 0.50000000 0.52269985 1.0
C C1 1 0.10148748 0.00000000 0.18441484 1.0
C C2 1 0.05253885 0.50000000 0.09392507 1.0
C C3 1 0.10738417 0.50000000 0.47730015 1.0
C C4 1 0.16883520 0.00000000 0.38299262 1.0
C C5 1 0.89851252 0.00000000 0.81558516 1.0
C C6 1 0.83116480 0.00000000 0.61700738 1.0
C C7 1 0.94746115 0.50000000 0.90607493 1.0
C C8 1 0.39261583 0.00000000 0.52269985 1.0
C C9 1 0.60148748 0.50000000 0.18441484 1.0
C C10 1 0.55253885 0.00000000 0.09392507 1.0
C C11 1 0.60738417 0.00000000 0.47730015 1.0
C C12 1 0.66883520 0.50000000 0.38299262 1.0
C C13 1 0.39851252 0.50000000 0.81558516 1.0
C C14 1 0.33116480 0.50000000 0.61700738 1.0
C C15 1 0.44746115 0.00000000 0.90607493 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.87241901,
0.32078107,
0.75105263
],
[
0.15898458,
0.24132279,
0.08933764
],
[
0.70913356,
0.42970982,
0.17982741
],
[
0.65765068,
0.94048414,
0.79645234
],
[
0.09427097,
0.90804957,
0.89075986
],
[
0.36523214,
0.0160796299999999,
0.45850648
],
[
0.43652278,
0.35340575,
0.65687307
],
[
0.81267109,
0.82531404,
0.36835727
]
] |
[
[
2.4201309352805644,
0,
0.3475566970985009
],
[
-0.975410993245682,
2.6819007215514645,
-1.8158809058958703
],
[
0,
0,
8.6571
]
] |
[
true,
true,
true
] |
C-102875-8418-23
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18840000
_cell_length_b 4.44510000
_cell_length_c 4.32836000
_cell_angle_alpha 82.24980000
_cell_angle_beta 75.08633000
_cell_angle_gamma 73.42719000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.69066124
_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 0.46220308 0.36635242 0.78652157 1
C C1 1 0.64766626 0.65230040 0.31439043 1
C C2 1 0.33205650 0.65694490 0.62570574 1
C C3 1 -0.03412185 0.34119063 0.30944686 1
C C4 1 0.96729284 0.89025948 0.76282741 1
C C5 1 0.83755246 0.18081179 0.60121261 1
C C6 1 0.33378819 0.20626805 1.07807168 1
C C7 1 0.64913703 0.89448363 1.07296400 1
| -154.167828 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18840000
_cell_length_b 4.32836000
_cell_length_c 4.44510000
_cell_angle_alpha 82.24980000
_cell_angle_beta 73.42719000
_cell_angle_gamma 75.08633000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.69066124
_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 0.18767469 0.90734552 0.40722969 1.0
C C1 1 0.00221151 0.37947666 0.12128171 1.0
C C2 1 0.31782127 0.06816135 0.11663721 1.0
C C3 1 0.68399962 0.38442023 0.43239148 1.0
C C4 1 0.68217873 0.93183865 0.88336279 1.0
C C5 1 0.81232531 0.09265448 0.59277031 1.0
C C6 1 0.31600038 0.61557977 0.56760852 1.0
C C7 1 0.99778849 0.62052334 0.87871829 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.46220308,
0.36635242,
0.78652157
],
[
0.64766626,
0.6523004,
0.31439043
],
[
0.3320565,
0.6569449,
0.62570574
],
[
0.96587815,
0.34119063,
0.30944686
],
[
0.96729284,
0.89025948,
0.76282741
],
[
0.83755246,
0.18081179,
0.60121261
],
[
0.33378819,
0.20626805,
0.07807168000000009
],
[
0.64913703,
0.89448363,
0.07296400000000003
]
] |
[
[
3.080997800326118,
0,
0.8205773055511735
],
[
1.1524376891298425,
4.251055348588192,
0.5994412447544758
],
[
0,
0,
4.32836
]
] |
[
true,
true,
true
] |
C-130530-3416-33
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42929000
_cell_length_b 2.42931000
_cell_length_c 8.77541000
_cell_angle_alpha 86.16204000
_cell_angle_beta 102.80921000
_cell_angle_gamma 59.98832000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.74774493
_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 0.62079774 -0.16989235 0.49143741 1
C C1 1 0.68557427 0.27262525 0.82163064 1
C C2 1 0.42675730 0.29012124 0.15167527 1
C C3 1 0.35343973 -0.06103544 0.82244244 1
C C4 1 0.75989801 0.62421499 0.15133951 1
C C5 1 0.28739054 0.49657580 0.49174673 1
| -154.44724 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20791862
_cell_length_b 2.42887111
_cell_length_c 8.40242461
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.35462008
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.50216260
_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 0.67845494 0.00000000 0.50856259 1.0
C C1 1 0.42480787 0.50000000 0.17836936 1.0
C C2 1 0.54546837 0.00000000 0.84832473 1.0
C C3 1 0.75770549 0.50000000 0.17755756 1.0
C C4 1 0.71185113 0.50000000 0.84866049 1.0
C C5 1 0.51192446 0.50000000 0.50825327 1.0
C C6 1 0.17845494 0.50000000 0.50856259 1.0
C C7 1 0.92480787 0.00000000 0.17836936 1.0
C C8 1 0.04546837 0.50000000 0.84832473 1.0
C C9 1 0.25770549 0.00000000 0.17755756 1.0
C C10 1 0.21185113 0.00000000 0.84866049 1.0
C C11 1 0.01192446 0.00000000 0.50825327 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.62079774,
0.83010765,
0.49143741
],
[
0.68557427,
0.27262525,
0.82163064
],
[
0.4267573,
0.29012124,
0.15167527
],
[
0.35343973,
0.93896456,
0.82244244
],
[
0.75989801,
0.62421499,
0.15133951
],
[
0.28739054,
0.4965758,
0.49174673
]
] |
[
[
2.3688340305597513,
0,
-0.5385863345481794
],
[
1.2830651083643394,
2.0564168767822935,
0.16260575845573158
],
[
0,
0,
8.77541
]
] |
[
true,
true,
true
] |
C-113064-8679-11
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43144000
_cell_length_b 3.03277000
_cell_length_c 8.74409000
_cell_angle_alpha 72.28118000
_cell_angle_beta 73.81044000
_cell_angle_gamma 84.58405000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.98128070
_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 0.95541092 0.95492288 0.84883222 1
C C1 1 0.62147210 -0.04637959 0.18259925 1
C C2 1 0.37167765 -0.04534740 0.93243819 1
C C3 1 0.45567062 -0.04466473 0.34864277 1
C C4 1 0.20524474 -0.04604667 0.09893714 1
C C5 1 0.12207664 0.95607659 0.68207647 1
C C6 1 0.70582070 0.95651247 0.59844355 1
C C7 1 0.87195133 0.95496715 0.43225382 1
| -154.459852 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42676069
_cell_length_b 2.42511866
_cell_length_c 3.03277000
_cell_angle_alpha 78.26611238
_cell_angle_beta 72.67471028
_cell_angle_gamma 60.15004864
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C2
_cell_volume 14.74532017
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33357086 0.83368516 0.99982410 1.0
C C1 1 0.66642914 0.16631484 0.00017590 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.95541092,
0.95492288,
0.84883222
],
[
0.6214721,
0.95362041,
0.18259925
],
[
0.37167765,
0.9546526,
0.93243819
],
[
0.45567062,
0.95533527,
0.34864277
],
[
0.20524474,
0.95395333,
0.09893714
],
[
0.12207664,
0.95607659,
0.68207647
],
[
0.7058207,
0.95651247,
0.59844355
],
[
0.87195133,
0.95496715,
0.43225382
]
] |
[
[
2.335020044129221,
0,
0.6779246765790209
],
[
0.030092259972294606,
2.888743401505516,
0.9230113157746791
],
[
0,
0,
8.74409
]
] |
[
true,
true,
true
] |
C-145350-4405-55
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45599000
_cell_length_b 3.66261000
_cell_length_c 6.44473000
_cell_angle_alpha 104.71596000
_cell_angle_beta 101.00571000
_cell_angle_gamma 70.43717000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.47657901
_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 0.56117454 0.66356533 0.24370315 1
C C1 1 0.57661945 0.87647804 0.48818142 1
C C2 1 0.20326422 0.71172775 0.57608375 1
C C3 1 0.83812768 0.78657161 -0.07951843 1
C C4 1 0.78954430 0.26077710 0.29409690 1
C C5 1 0.29597849 0.76283437 0.81327744 1
C C6 1 0.93570915 -0.16981951 0.15717586 1
C C7 1 0.35271026 0.28053161 0.44014070 1
| -154.281173 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90237151
_cell_length_b 2.45599000
_cell_length_c 6.55414846
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.15854527
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 104.95318131
_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 0.49227754 0.50000000 0.37776086 1.0
C C1 1 0.50772246 0.50000000 0.62223914 1.0
C C2 1 0.63438663 0.00000000 0.71014146 1.0
C C3 1 0.76916361 0.50000000 0.05453928 1.0
C C4 1 0.71886853 0.50000000 0.42815461 1.0
C C5 1 0.73083639 0.00000000 0.94546072 1.0
C C6 1 0.36561337 0.00000000 0.28985854 1.0
C C7 1 0.78113147 0.00000000 0.57184539 1.0
C C8 1 0.99227754 0.00000000 0.37776086 1.0
C C9 1 0.00772246 0.00000000 0.62223914 1.0
C C10 1 0.13438663 0.50000000 0.71014146 1.0
C C11 1 0.26916361 0.00000000 0.05453928 1.0
C C12 1 0.21886853 0.00000000 0.42815461 1.0
C C13 1 0.23083639 0.50000000 0.94546072 1.0
C C14 1 0.86561337 0.50000000 0.28985854 1.0
C C15 1 0.28113147 0.50000000 0.57184539 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.56117454,
0.66356533,
0.24370315
],
[
0.57661945,
0.87647804,
0.48818142
],
[
0.20326422,
0.71172775,
0.57608375
],
[
0.83812768,
0.78657161,
0.92048157
],
[
0.7895443,
0.2607771,
0.2940969
],
[
0.29597849,
0.76283437,
0.81327744
],
[
0.93570915,
0.83018049,
0.15717586
],
[
0.35271026,
0.28053161,
0.4401407
]
] |
[
[
2.4108198319341776,
0,
-0.4688652450895281
],
[
1.0684194951098511,
3.3775052473736764,
-0.9304031913812899
],
[
0,
0,
6.44473
]
] |
[
true,
true,
true
] |
C-150719-574-54
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44373000
_cell_length_b 6.94499000
_cell_length_c 7.99015000
_cell_angle_alpha 96.21026000
_cell_angle_beta 107.85268000
_cell_angle_gamma 100.13058000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 125.14831670
_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 0.92339536 0.55814199 1.02644222 1
C C1 1 0.41482915 0.31670667 0.64327242 1
C C2 1 0.32431413 0.59554298 0.41302035 1
C C3 1 0.84416437 0.36861832 1.04086020 1
C C4 1 0.27868133 0.25070216 1.03461453 1
C C5 1 0.48939717 0.67578969 1.03423199 1
C C6 1 0.83241937 0.02892017 0.20335157 1
C C7 1 0.33426060 0.77776812 0.33102555 1
C C8 1 -0.24869861 -0.18354716 0.22848279 1
C C9 1 0.18341084 -0.00890744 0.57122953 1
C C10 1 0.89136876 0.38501190 0.58611740 1
C C11 1 0.42434680 0.14231223 0.73589590 1
C C12 1 0.33925615 0.11272454 0.16732553 1
C C13 1 0.57536609 0.92351001 0.49811507 1
C C14 1 0.84243721 0.52342551 0.46703041 1
C C15 1 0.43022665 0.81400523 0.90298573 1
C C16 1 0.01250166 0.10801117 0.84008135 1
C C17 1 0.93651886 0.89740530 0.86764166 1
| -154.217018 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.67342748
_cell_length_b 2.44373000
_cell_length_c 7.60540990
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.96218745
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C36
_cell_volume 250.29670759
_cell_formula_units_Z 36
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.39695314 0.50000000 0.02644222 1.0
C C1 1 0.27623548 0.50000000 0.64327242 1.0
C C2 1 0.41565363 0.50000000 0.41302035 1.0
C C3 1 0.30219130 0.50000000 0.04086020 1.0
C C4 1 0.24323322 0.00000000 0.03461453 1.0
C C5 1 0.45577699 0.00000000 0.03423199 1.0
C C6 1 0.13234223 0.50000000 0.20335157 1.0
C C7 1 0.50676620 0.50000000 0.33102555 1.0
C C8 1 0.52610856 0.00000000 0.22848279 1.0
C C9 1 0.61342842 0.00000000 0.57122953 1.0
C C10 1 0.31038809 0.00000000 0.58611740 1.0
C C11 1 0.18903826 0.50000000 0.73589590 1.0
C C12 1 0.17424441 0.00000000 0.16732553 1.0
C C13 1 0.57963715 0.50000000 0.49811507 1.0
C C14 1 0.37959490 0.00000000 0.46703041 1.0
C C15 1 0.52488476 0.00000000 0.90298573 1.0
C C16 1 0.17188773 0.00000000 0.84008135 1.0
C C17 1 0.56658479 0.50000000 0.86764166 1.0
C C18 1 0.89695314 0.00000000 0.02644222 1.0
C C19 1 0.77623548 0.00000000 0.64327242 1.0
C C20 1 0.91565363 0.00000000 0.41302035 1.0
C C21 1 0.80219130 0.00000000 0.04086020 1.0
C C22 1 0.74323322 0.50000000 0.03461453 1.0
C C23 1 0.95577699 0.50000000 0.03423199 1.0
C C24 1 0.63234223 0.00000000 0.20335157 1.0
C C25 1 0.00676620 0.00000000 0.33102555 1.0
C C26 1 0.02610856 0.50000000 0.22848279 1.0
C C27 1 0.11342842 0.50000000 0.57122953 1.0
C C28 1 0.81038809 0.50000000 0.58611740 1.0
C C29 1 0.68903826 0.00000000 0.73589590 1.0
C C30 1 0.67424441 0.50000000 0.16732553 1.0
C C31 1 0.07963715 0.00000000 0.49811507 1.0
C C32 1 0.87959490 0.50000000 0.46703041 1.0
C C33 1 0.02488476 0.50000000 0.90298573 1.0
C C34 1 0.67188773 0.50000000 0.84008135 1.0
C C35 1 0.06658479 0.00000000 0.86764166 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 |
[
[
0.92339536,
0.55814199,
0.026442220000000072
],
[
0.41482915,
0.31670667,
0.64327242
],
[
0.32431413,
0.59554298,
0.41302035
],
[
0.84416437,
0.36861832,
0.04086020000000001
],
[
0.27868133,
0.25070216,
0.03461453000000003
],
[
0.48939717,
0.67578969,
0.0342319900000001
],
[
0.83241937,
0.02892017,
0.20335157
],
[
0.3342606,
0.77776812,
0.33102555
],
[
0.7513013900000001,
0.81645284,
0.22848279
],
[
0.18341084,
0.99109256,
0.57122953
],
[
0.89136876,
0.3850119,
0.5861174
],
[
0.4243468,
0.14231223,
0.7358959
],
[
0.33925615,
0.11272454,
0.16732553
],
[
0.57536609,
0.92351001,
0.49811507
],
[
0.84243721,
0.52342551,
0.46703041
],
[
0.43022665,
0.81400523,
0.90298573
],
[
0.01250166,
0.10801117,
0.84008135
],
[
0.93651886,
0.8974053,
0.86764166
]
] |
[
[
2.326059322449662,
0,
-0.7491757746650772
],
[
-1.525341259815371,
6.733630689977608,
-0.7512908040143639
],
[
0,
0,
7.99015
]
] |
[
true,
true,
true
] |
C-193926-6320-18
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53264000
_cell_length_b 2.45733000
_cell_length_c 6.43215000
_cell_angle_alpha 90.03227000
_cell_angle_beta 98.98490000
_cell_angle_gamma 90.07193000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.53945486
_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 0.14886598 0.98522343 0.40980097 1
C C1 1 0.31164329 0.48599736 0.74672893 1
C C2 1 0.43849206 0.48680408 -0.03150936 1
C C3 1 0.49997655 -0.01299861 0.07518169 1
C C4 1 0.25221377 0.98565119 0.64032170 1
C C5 1 0.60815395 -0.01405455 0.30557886 1
| -154.083185 | 10 | 10 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53264000
_cell_length_b 2.45733000
_cell_length_c 6.43215000
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.98490000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.53949770
_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 0.22964399 0.00000000 0.94788894 1.0
C C1 1 0.06686668 0.50000000 0.61096098 1.0
C C2 1 0.93313332 0.50000000 0.38903902 1.0
C C3 1 0.87853342 0.00000000 0.28250822 1.0
C C4 1 0.12146658 0.00000000 0.71749178 1.0
C C5 1 0.77035601 0.00000000 0.05211106 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.14886598,
0.98522343,
0.40980097
],
[
0.31164329,
0.48599736,
0.74672893
],
[
0.43849206,
0.48680408,
0.96849064
],
[
0.49997655,
0.98700139,
0.07518169
],
[
0.25221377,
0.98565119,
0.6403217
],
[
0.60815395,
0.98594545,
0.30557886
]
] |
[
[
2.5015633264101296,
0,
-0.39553292348410884
],
[
-0.0033421252596201483,
2.4573273374969986,
-0.0013840117994988693
],
[
0,
0,
6.43215
]
] |
[
true,
true,
true
] |
C-76032-8953-30
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51154000
_cell_length_b 5.86931000
_cell_length_c 4.82383000
_cell_angle_alpha 96.95536000
_cell_angle_beta 92.31678000
_cell_angle_gamma 98.75770000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.63619204
_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 0.39535558 0.67697520 0.42940066 1
C C1 1 0.50525248 0.44504841 0.47959492 1
C C2 1 0.86180674 0.94415784 0.19837839 1
C C3 1 -0.04762936 0.18702802 0.07770020 1
C C4 1 0.31145552 0.78682388 0.16916341 1
C C5 1 0.19132452 0.63198697 0.88912340 1
C C6 1 0.87442708 0.08292050 0.48793700 1
C C7 1 0.36585644 0.04626518 0.65495840 1
C C8 1 0.29754905 0.79344552 0.67297349 1
C C9 1 0.59535643 0.47644123 0.81066122 1
C C10 1 0.96171927 0.31309250 0.37829616 1
C C11 1 0.46427266 0.22742684 0.91216056 1
| -154.112443 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51154000
_cell_length_b 4.82383000
_cell_length_c 5.86931000
_cell_angle_alpha 96.95536000
_cell_angle_beta 98.75770000
_cell_angle_gamma 92.31678000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.63619204
_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 0.60464442 0.57059934 0.32302480 1.0
C C1 1 0.49474752 0.52040508 0.55495159 1.0
C C2 1 0.13819326 0.80162161 0.05584216 1.0
C C3 1 0.04762936 0.92229980 0.81297198 1.0
C C4 1 0.68854448 0.83083659 0.21317612 1.0
C C5 1 0.80867548 0.11087660 0.36801303 1.0
C C6 1 0.12557292 0.51206300 0.91707950 1.0
C C7 1 0.63414356 0.34504160 0.95373482 1.0
C C8 1 0.70245095 0.32702651 0.20655448 1.0
C C9 1 0.40464357 0.18933878 0.52355877 1.0
C C10 1 0.03828073 0.62170384 0.68690750 1.0
C C11 1 0.53572734 0.08783944 0.77257316 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.39535558,
0.6769752,
0.42940066
],
[
0.50525248,
0.44504841,
0.47959492
],
[
0.86180674,
0.94415784,
0.19837839
],
[
0.95237064,
0.18702802,
0.0777002
],
[
0.31145552,
0.78682388,
0.16916341
],
[
0.19132452,
0.63198697,
0.8891234
],
[
0.87442708,
0.0829205,
0.487937
],
[
0.36585644,
0.04626518,
0.6549584
],
[
0.29754905,
0.79344552,
0.67297349
],
[
0.59535643,
0.47644123,
0.81066122
],
[
0.96171927,
0.3130925,
0.37829616
],
[
0.46427266,
0.22742684,
0.91216056
]
] |
[
[
2.5094870647334466,
0,
-0.10152755062302944
],
[
-0.9231251211536871,
5.752518959969389,
-0.7107499574306634
],
[
0,
0,
4.82383
]
] |
[
true,
true,
true
] |
C-40110-5594-37
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43076000
_cell_length_b 2.43061000
_cell_length_c 8.86586000
_cell_angle_alpha 105.58652000
_cell_angle_beta 90.38054000
_cell_angle_gamma 120.01911000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.05766586
_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 0.55060989 1.01530550 0.62509445 1
C C1 1 0.97547845 0.93157151 0.28601579 1
C C2 1 0.78416342 0.47503560 -0.04108540 1
C C3 1 0.11751042 0.14171227 0.95889611 1
C C4 1 0.21686358 0.34772984 0.62446405 1
C C5 1 0.64217953 0.26508198 0.28608529 1
| -154.46577 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21047522
_cell_length_b 2.42998287
_cell_length_c 8.52300681
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.05495643
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.11541695
_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 0.39021105 0.00000000 0.62509445 1.0
C C1 1 0.63590978 0.00000000 0.28601579 1.0
C C2 1 0.50329934 0.00000000 0.95891460 1.0
C C3 1 0.16996417 0.00000000 0.95889611 1.0
C C4 1 0.22329638 0.50000000 0.62446405 1.0
C C5 1 0.46931447 0.50000000 0.28608529 1.0
C C6 1 0.89021105 0.50000000 0.62509445 1.0
C C7 1 0.13590978 0.50000000 0.28601579 1.0
C C8 1 0.00329934 0.50000000 0.95891460 1.0
C C9 1 0.66996417 0.50000000 0.95889611 1.0
C C10 1 0.72329638 0.00000000 0.62446405 1.0
C C11 1 0.96931447 0.00000000 0.28608529 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.55060989,
0.015305499999999972,
0.62509445
],
[
0.97547845,
0.93157151,
0.28601579
],
[
0.78416342,
0.4750356,
0.9589146
],
[
0.11751042,
0.14171227,
0.95889611
],
[
0.21686358,
0.34772984,
0.62446405
],
[
0.64217953,
0.26508198,
0.28608529
]
] |
[
[
2.4307063875256048,
0,
-0.016144201504669616
],
[
-1.2203714940925507,
1.9980074893753361,
-0.6530884020608402
],
[
0,
0,
8.86586
]
] |
[
true,
true,
true
] |
C-106857-1903-9
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43219000
_cell_length_b 4.08785000
_cell_length_c 6.21015000
_cell_angle_alpha 69.93340000
_cell_angle_beta 86.97699000
_cell_angle_gamma 87.71900000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.89955199
_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 0.77211380 0.28384586 0.01388663 1
C C1 1 0.77190354 0.61630619 0.34682996 1
C C2 1 0.27195511 0.11619020 0.09631325 1
C C3 1 -0.22811033 0.61636065 0.84689974 1
C C4 1 0.77212052 0.28382271 0.51385794 1
C C5 1 0.27194839 0.11621335 0.59634193 1
C C6 1 0.27216537 0.78372987 0.76336992 1
C C7 1 1.27217924 0.78367541 0.26330014 1
| -154.471575 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20020316
_cell_length_b 2.43219000
_cell_length_c 3.10507500
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.91203874
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.99788274
_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 0.83364016 0.00000000 0.50075787 1.0
C C1 1 0.16635984 0.00000000 0.49924213 1.0
C C2 1 0.33364016 0.50000000 0.50075787 1.0
C C3 1 0.66635984 0.50000000 0.49924213 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.7721138,
0.28384586,
0.01388663
],
[
0.77190354,
0.61630619,
0.34682996
],
[
0.27195511,
0.1161902,
0.09631325
],
[
0.77188967,
0.61636065,
0.84689974
],
[
0.77212052,
0.28382271,
0.51385794
],
[
0.27194839,
0.11621335,
0.59634193
],
[
0.27216537,
0.78372987,
0.76336992
],
[
0.27217924000000004,
0.78367541,
0.26330014
]
] |
[
[
2.4288054521751734,
0,
0.12826640863511654
],
[
0.08885343874924273,
3.8386665117143357,
1.4025912094282258
],
[
0,
0,
6.21015
]
] |
[
true,
true,
true
] |
C-148225-7911-51
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29963000
_cell_length_b 3.29995000
_cell_length_c 6.41715000
_cell_angle_alpha 125.68096000
_cell_angle_beta 105.07360000
_cell_angle_gamma 100.36932000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.66267069
_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 0.44837197 0.29527558 0.29859712 1
C C1 1 0.22625400 0.44285144 0.12503426 1
C C2 1 0.08522931 0.93202727 0.29870910 1
C C3 1 0.52297893 0.61441163 0.84055690 1
C C4 1 0.15251669 1.12379013 0.58350824 1
C C5 1 0.59015645 0.80622249 0.12540247 1
C C6 1 0.82602447 -0.20199652 0.58353540 1
C C7 1 0.84848449 -0.05962151 0.84009071 1
| -154.22111 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06921737
_cell_length_b 4.22581253
_cell_length_c 4.82919863
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.23185132
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 99.32534187
_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 0.65748956 0.68176712 0.58659733 1.0
C C1 1 0.34251044 0.31823288 0.41340267 1.0
C C2 1 0.15748956 0.81823288 0.58659733 1.0
C C3 1 0.27975411 0.83667884 0.12855711 1.0
C C4 1 0.22024589 0.66332116 0.87144289 1.0
C C5 1 0.34251044 0.68176712 0.41340267 1.0
C C6 1 0.22024589 0.33667884 0.87144289 1.0
C C7 1 0.27975411 0.16332116 0.12855711 1.0
C C8 1 0.15748956 0.18176712 0.58659733 1.0
C C9 1 0.84251043 0.81823288 0.41340267 1.0
C C10 1 0.65748957 0.31823288 0.58659733 1.0
C C11 1 0.77975411 0.33667884 0.12855711 1.0
C C12 1 0.72024589 0.16332116 0.87144289 1.0
C C13 1 0.84251043 0.18176712 0.41340267 1.0
C C14 1 0.72024589 0.83667884 0.87144289 1.0
C C15 1 0.77975411 0.66332116 0.12855711 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.44837197,
0.29527558,
0.29859712
],
[
0.226254,
0.44285144,
0.12503426
],
[
0.08522931,
0.93202727,
0.2987091
],
[
0.52297893,
0.61441163,
0.8405569
],
[
0.15251669,
0.12379012999999994,
0.58350824
],
[
0.59015645,
0.80622249,
0.12540247
],
[
0.82602447,
0.79800348,
0.5835354
],
[
0.84848449,
0.94037849,
0.84009071
]
] |
[
[
3.186098179570578,
0,
-0.8581005343414314
],
[
-1.1335216266593626,
2.4290067704835216,
-1.9247661762771935
],
[
0,
0,
6.41715
]
] |
[
true,
true,
true
] |
C-189705-3285-7
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47678000
_cell_length_b 2.47719000
_cell_length_c 10.36214000
_cell_angle_alpha 96.86908000
_cell_angle_beta 89.99268000
_cell_angle_gamma 59.98255000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 54.52088333
_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 0.56270210 0.90944091 0.82168143 1
C C1 1 0.10361513 0.84079550 0.22005641 1
C C2 1 0.64457686 0.74282878 0.57086704 1
C C3 1 0.78732839 0.47354420 0.17009417 1
C C4 1 0.91264491 0.20934084 0.77128163 1
C C5 1 0.51778933 1.00976149 -0.02810443 1
C C6 1 1.04886160 -0.05776729 0.37044593 1
C C7 1 0.96096833 0.11014271 0.62134140 1
C C8 1 0.69861084 0.64208035 0.42081740 1
C C9 1 -0.16555428 0.37650550 0.02197832 1
| -154.52429 | 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47655584
_cell_length_b 2.47655584
_cell_length_c 30.78811961
_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 C30
_cell_volume 163.53474771
_cell_formula_units_Z 30
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.66666667 0.33333333 0.57385768 1.0
C C1 1 0.33333333 0.66666667 0.37331601 1.0
C C2 1 0.66666667 0.33333333 0.49025289 1.0
C C3 1 0.66666667 0.33333333 0.35666193 1.0
C C4 1 0.33333333 0.66666667 0.55705775 1.0
C C5 1 0.66666667 0.33333333 0.62668399 1.0
C C6 1 0.33333333 0.66666667 0.42614232 1.0
C C7 1 0.33333333 0.66666667 0.50974711 1.0
C C8 1 0.66666667 0.33333333 0.44294225 1.0
C C9 1 0.66666667 0.33333333 0.31000474 1.0
C C10 1 0.33333333 0.66666667 0.90719102 1.0
C C11 1 0.00000000 0.00000000 0.70664934 1.0
C C12 1 0.33333333 0.66666667 0.82358622 1.0
C C13 1 0.33333333 0.66666667 0.68999526 1.0
C C14 1 0.00000000 0.00000000 0.89039108 1.0
C C15 1 0.33333333 0.66666667 0.96001732 1.0
C C16 1 0.00000000 0.00000000 0.75947565 1.0
C C17 1 0.00000000 0.00000000 0.84308045 1.0
C C18 1 0.33333333 0.66666667 0.77627558 1.0
C C19 1 0.33333333 0.66666667 0.64333807 1.0
C C20 1 0.00000000 0.00000000 0.24052435 1.0
C C21 1 0.66666667 0.33333333 0.03998268 1.0
C C22 1 0.00000000 0.00000000 0.15691955 1.0
C C23 1 0.00000000 0.00000000 0.02332860 1.0
C C24 1 0.66666667 0.33333333 0.22372442 1.0
C C25 1 0.00000000 0.00000000 0.29335066 1.0
C C26 1 0.66666667 0.33333333 0.09280898 1.0
C C27 1 0.66666667 0.33333333 0.17641378 1.0
C C28 1 0.00000000 0.00000000 0.10960892 1.0
C C29 1 0.00000000 0.00000000 0.97667140 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.5627021,
0.90944091,
0.82168143
],
[
0.10361513,
0.8407955,
0.22005641
],
[
0.64457686,
0.74282878,
0.57086704
],
[
0.78732839,
0.4735442,
0.17009417
],
[
0.91264491,
0.20934084,
0.77128163
],
[
0.51778933,
0.00976149000000004,
0.97189557
],
[
0.04886159999999995,
0.94223271,
0.37044593
],
[
0.96096833,
0.11014271,
0.6213414
],
[
0.69861084,
0.64208035,
0.4208174
],
[
0.83444572,
0.3765055,
0.02197832
]
] |
[
[
2.476779979786835,
0,
0.0003164287091433948
],
[
1.2392861794925707,
2.124349649149839,
-0.2962745847616082
],
[
0,
0,
10.36214
]
] |
[
true,
true,
true
] |
C-136243-305-44
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67159000
_cell_length_b 5.29418000
_cell_length_c 3.64916000
_cell_angle_alpha 111.16851000
_cell_angle_beta 88.11846000
_cell_angle_gamma 114.91211000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.21593852
_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 0.95151714 0.11579970 0.97786893 1
C C1 1 0.25338088 0.42357671 0.01719592 1
C C2 1 0.44502259 0.61495338 0.42064686 1
C C3 1 0.25374606 0.42365071 0.63251087 1
C C4 1 0.75951078 0.92471866 0.57501956 1
C C5 1 0.95099785 0.11537873 0.36227727 1
| -154.095732 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92701551
_cell_length_b 3.64916000
_cell_length_c 2.67159000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.45037879
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.47906273
_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 0.32732097 0.80765748 0.00281105 1.0
C C1 1 0.17267903 0.69234252 0.99718895 1.0
C C2 1 0.07774413 0.00000000 0.99716282 1.0
C C3 1 0.17267903 0.30765748 0.99718895 1.0
C C4 1 0.92225587 0.00000000 0.00283718 1.0
C C5 1 0.32732097 0.19234252 0.00281105 1.0
C C6 1 0.82732097 0.30765748 0.00281105 1.0
C C7 1 0.67267903 0.19234252 0.99718895 1.0
C C8 1 0.57774413 0.50000000 0.99716282 1.0
C C9 1 0.67267903 0.80765748 0.99718895 1.0
C C10 1 0.42225587 0.50000000 0.00283718 1.0
C C11 1 0.82732097 0.69234252 0.00281105 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.95151714,
0.1157997,
0.97786893
],
[
0.25338088,
0.42357671,
0.01719592
],
[
0.44502259,
0.61495338,
0.42064686
],
[
0.25374606,
0.42365071,
0.63251087
],
[
0.75951078,
0.92471866,
0.57501956
],
[
0.95099785,
0.11537873,
0.36227727
]
] |
[
[
2.670149602262273,
0,
0.08771675802620234
],
[
-2.1684532211718275,
4.43522287703235,
-1.911792491626224
],
[
0,
0,
3.64916
]
] |
[
true,
true,
true
] |
C-130501-2246-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32744000
_cell_length_b 4.98627000
_cell_length_c 4.98634000
_cell_angle_alpha 66.90891000
_cell_angle_beta 65.18326000
_cell_angle_gamma 65.22785000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 85.56263016
_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 0.33799528 0.46841934 0.48349383 1
C C1 1 0.33850810 0.74268468 0.20841441 1
C C2 1 0.36991846 0.26021722 0.31436385 1
C C3 1 0.69655624 0.45976571 0.47585447 1
C C4 1 0.66517674 0.94315871 0.36873332 1
C C5 1 1.01282010 0.02042731 0.76175453 1
C C6 1 0.69696328 0.73441913 0.20040240 1
C C7 1 0.37011057 0.57342815 1.00069564 1
C C8 1 1.01718112 1.01847230 0.24312623 1
C C9 1 0.01657172 0.50294764 0.75937830 1
C C10 1 0.66483242 0.62863064 0.68404150 1
C C11 1 1.01818715 0.18459238 0.44029363 1
C C12 1 0.02204523 0.18209588 0.92263138 1
C C13 1 0.01844909 0.69907682 -0.07434541 1
| -154.080521 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32039085
_cell_length_b 5.49764007
_cell_length_c 4.32744000
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.17475755
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C28
_cell_volume 171.12530701
_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 0.49618032 0.63772604 0.82071952 1.0
C C1 1 0.49618032 0.36227396 0.82071952 1.0
C C2 1 0.68484637 0.65726211 0.85264270 1.0
C C3 1 0.50381968 0.63772604 0.17928048 1.0
C C4 1 0.31515363 0.34273789 0.14735730 1.0
C C5 1 0.58104599 0.00000000 0.49554434 1.0
C C6 1 0.50381968 0.36227396 0.17928048 1.0
C C7 1 0.68484637 0.34273789 0.85264270 1.0
C C8 1 0.84133764 0.74251575 0.49990536 1.0
C C9 1 0.34133764 0.75748425 0.49990536 1.0
C C10 1 0.31515363 0.65726211 0.14735730 1.0
C C11 1 0.65866236 0.75748425 0.50009464 1.0
C C12 1 0.41895401 0.00000000 0.50445566 1.0
C C13 1 0.15866236 0.74251575 0.50009464 1.0
C C14 1 0.99618032 0.13772604 0.82071952 1.0
C C15 1 0.99618032 0.86227396 0.82071952 1.0
C C16 1 0.18484637 0.15726211 0.85264270 1.0
C C17 1 0.00381968 0.13772604 0.17928048 1.0
C C18 1 0.81515363 0.84273789 0.14735730 1.0
C C19 1 0.08104599 0.50000000 0.49554434 1.0
C C20 1 0.00381968 0.86227396 0.17928048 1.0
C C21 1 0.18484637 0.84273789 0.85264270 1.0
C C22 1 0.34133764 0.24251575 0.49990536 1.0
C C23 1 0.84133764 0.25748425 0.49990536 1.0
C C24 1 0.81515363 0.15726211 0.14735730 1.0
C C25 1 0.15866236 0.25748425 0.50009464 1.0
C C26 1 0.91895401 0.50000000 0.50445566 1.0
C C27 1 0.65866236 0.24251575 0.50009464 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.33799528,
0.46841934,
0.48349383
],
[
0.3385081,
0.74268468,
0.20841441
],
[
0.36991846,
0.26021722,
0.31436385
],
[
0.69655624,
0.45976571,
0.47585447
],
[
0.66517674,
0.94315871,
0.36873332
],
[
0.01282009999999989,
0.02042731,
0.76175453
],
[
0.69696328,
0.73441913,
0.2004024
],
[
0.37011057,
0.57342815,
0.0006956399999999974
],
[
0.01718112000000005,
0.018472299999999997,
0.24312623
],
[
0.01657172,
0.50294764,
0.7593783
],
[
0.66483242,
0.62863064,
0.6840415
],
[
0.01818714999999993,
0.18459238,
0.44029363
],
[
0.02204523,
0.18209588,
0.92263138
],
[
0.01844909,
0.69907682,
0.9256545899999999
]
] |
[
[
3.9278220739996246,
0,
1.8163013815447282
],
[
1.397566265317109,
4.368681983238347,
1.9555855328459164
],
[
0,
0,
4.98634
]
] |
[
true,
true,
true
] |
C-193934-9379-48
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44626000
_cell_length_b 4.57224000
_cell_length_c 6.37918000
_cell_angle_alpha 87.48387000
_cell_angle_beta 101.06090000
_cell_angle_gamma 105.54819000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.46031722
_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 0.66482898 0.35372561 0.64188747 1
C C1 1 0.67482027 0.82341478 0.18991817 1
C C2 1 0.88279699 0.13173594 1.30048758 1
C C3 1 0.08559958 0.68128911 0.15495105 1
C C4 1 0.30222215 0.29643142 0.97820120 1
C C5 1 0.20195209 0.30207850 0.76768135 1
C C6 1 0.80410596 0.68470842 0.58992693 1
C C7 1 0.89134656 0.34822332 0.10464213 1
C C8 1 0.45637913 0.13277276 0.44559187 1
C C9 1 0.35886589 0.82654975 0.55555755 1
| -154.162216 | 42 | 42 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44626000
_cell_length_b 8.80984228
_cell_length_c 12.52135846
_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 C40
_cell_volume 269.84985919
_cell_formula_units_Z 40
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.50000000 0.90693157 0.38399007 1.0
C C1 1 0.50000000 0.14177616 0.15800541 1.0
C C2 1 0.00000000 0.79593674 0.21329012 1.0
C C3 1 0.00000000 0.07071332 0.14052185 1.0
C C4 1 0.00000000 0.87828448 0.55214693 1.0
C C5 1 0.00000000 0.87828448 0.44785307 1.0
C C6 1 0.50000000 0.07071332 0.35947815 1.0
C C7 1 0.00000000 0.90693157 0.11600993 1.0
C C8 1 0.50000000 0.79593674 0.28670988 1.0
C C9 1 0.00000000 0.14177616 0.34199459 1.0
C C10 1 0.50000000 0.40693157 0.88399007 1.0
C C11 1 0.50000000 0.64177616 0.65800541 1.0
C C12 1 0.00000000 0.29593674 0.71329012 1.0
C C13 1 0.00000000 0.57071332 0.64052185 1.0
C C14 1 0.00000000 0.37828448 0.05214693 1.0
C C15 1 0.00000000 0.37828448 0.94785307 1.0
C C16 1 0.50000000 0.57071332 0.85947815 1.0
C C17 1 0.00000000 0.40693157 0.61600993 1.0
C C18 1 0.50000000 0.29593674 0.78670988 1.0
C C19 1 0.00000000 0.64177616 0.84199459 1.0
C C20 1 0.00000000 0.40693157 0.38399007 1.0
C C21 1 0.00000000 0.64177616 0.15800541 1.0
C C22 1 0.50000000 0.29593674 0.21329012 1.0
C C23 1 0.50000000 0.57071332 0.14052185 1.0
C C24 1 0.50000000 0.37828448 0.55214693 1.0
C C25 1 0.50000000 0.37828448 0.44785307 1.0
C C26 1 0.00000000 0.57071332 0.35947815 1.0
C C27 1 0.50000000 0.40693157 0.11600993 1.0
C C28 1 0.00000000 0.29593674 0.28670988 1.0
C C29 1 0.50000000 0.64177616 0.34199459 1.0
C C30 1 0.00000000 0.90693157 0.88399007 1.0
C C31 1 0.00000000 0.14177616 0.65800541 1.0
C C32 1 0.50000000 0.79593674 0.71329012 1.0
C C33 1 0.50000000 0.07071332 0.64052185 1.0
C C34 1 0.50000000 0.87828448 0.05214693 1.0
C C35 1 0.50000000 0.87828448 0.94785307 1.0
C C36 1 0.00000000 0.07071332 0.85947815 1.0
C C37 1 0.50000000 0.90693157 0.61600993 1.0
C C38 1 0.00000000 0.79593674 0.78670988 1.0
C C39 1 0.50000000 0.14177616 0.84199459 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.66482898,
0.35372561,
0.64188747
],
[
0.67482027,
0.82341478,
0.18991817
],
[
0.88279699,
0.13173594,
0.30048758
],
[
0.08559958,
0.68128911,
0.15495105
],
[
0.30222215,
0.29643142,
0.9782012
],
[
0.20195209,
0.3020785,
0.76768135
],
[
0.80410596,
0.68470842,
0.58992693
],
[
0.89134656,
0.34822332,
0.10464213
],
[
0.45637913,
0.13277276,
0.44559187
],
[
0.35886589,
0.82654975,
0.55555755
]
] |
[
[
2.400817826689283,
0,
-0.4693205201682001
],
[
-1.2095425709844638,
4.4047809432956635,
0.2007242590113689
],
[
0,
0,
6.37918
]
] |
[
true,
true,
true
] |
C-130522-136-30
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43358000
_cell_length_b 3.11945000
_cell_length_c 6.40546000
_cell_angle_alpha 95.60343000
_cell_angle_beta 79.26799000
_cell_angle_gamma 68.30036000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.64588783
_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 0.29835119 0.85892161 0.50511964 1
C C1 1 0.96690553 0.85561850 0.17143208 1
C C2 1 0.07921345 0.85091916 0.94909731 1
C C3 1 0.40970650 -0.14399261 0.28292112 1
C C4 1 0.63527949 0.85288867 0.83750691 1
C C5 1 0.74380203 0.85475037 0.61574624 1
| -154.457959 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21716146
_cell_length_b 2.42115124
_cell_length_c 3.11945000
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.89392253
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.12107711
_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 0.33314698 0.50000000 0.00095864 1.0
C C1 1 0.66685302 0.50000000 0.99904136 1.0
C C2 1 0.83314698 0.00000000 0.00095864 1.0
C C3 1 0.16685302 0.00000000 0.99904136 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.29835119,
0.85892161,
0.50511964
],
[
0.96690553,
0.8556185,
0.17143208
],
[
0.07921345,
0.85091916,
0.94909731
],
[
0.4097065,
0.85600739,
0.28292112
],
[
0.63527949,
0.85288867,
0.83750691
],
[
0.74380203,
0.85475037,
0.61574624
]
] |
[
[
2.3910140453558597,
0,
0.45317044399541967
],
[
1.2316507688504361,
2.849777028527474,
-0.3045908300774147
],
[
0,
0,
6.40546
]
] |
[
true,
true,
true
] |
C-13655-7913-48
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48450000
_cell_length_b 4.08771000
_cell_length_c 4.67625000
_cell_angle_alpha 83.28582000
_cell_angle_beta 105.37503000
_cell_angle_gamma 90.02485000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.45470030
_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 0.10483810 0.86826365 0.61608569 1
C C1 1 0.53253049 0.74914379 0.47237141 1
C C2 1 0.87463209 0.15621945 0.15971180 1
C C3 1 0.26140263 0.68726702 -0.06890853 1
C C4 1 0.76027216 0.46262382 0.92914625 1
C C5 1 0.37368066 0.92987710 0.15744794 1
C C6 1 0.58929320 0.39314710 0.58815290 1
C C7 1 0.04559736 0.22370138 0.50160615 1
| -154.367683 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01778508
_cell_length_b 2.48450000
_cell_length_c 4.08771000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.95770653
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.90942502
_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 0.21384620 0.00000000 0.05955993 1.0
C C1 1 0.28615380 0.50000000 0.94044007 1.0
C C2 1 0.44203314 0.00000000 0.34751573 1.0
C C3 1 0.05634330 0.00000000 0.87856330 1.0
C C4 1 0.05796686 0.50000000 0.65248427 1.0
C C5 1 0.44365670 0.50000000 0.12143670 1.0
C C6 1 0.22781259 0.50000000 0.58444338 1.0
C C7 1 0.27218741 0.00000000 0.41555662 1.0
C C8 1 0.71384619 0.50000000 0.05955993 1.0
C C9 1 0.78615381 0.00000000 0.94044007 1.0
C C10 1 0.94203314 0.50000000 0.34751573 1.0
C C11 1 0.55634330 0.50000000 0.87856330 1.0
C C12 1 0.55796686 0.00000000 0.65248427 1.0
C C13 1 0.94365670 0.00000000 0.12143670 1.0
C C14 1 0.72781259 0.00000000 0.58444338 1.0
C C15 1 0.77218741 0.50000000 0.41555662 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.1048381,
0.86826365,
0.61608569
],
[
0.53253049,
0.74914379,
0.47237141
],
[
0.87463209,
0.15621945,
0.1597118
],
[
0.26140263,
0.68726702,
0.93109147
],
[
0.76027216,
0.46262382,
0.92914625
],
[
0.37368066,
0.9298771,
0.15744794
],
[
0.5892932,
0.3931471,
0.5881529
],
[
0.04559736,
0.22370138,
0.50160615
]
] |
[
[
2.3955823396766744,
0,
-0.6587302208258174
],
[
0.12957857940131415,
4.057606939434999,
0.4779208730629793
],
[
0,
0,
4.67625
]
] |
[
true,
true,
true
] |
C-157674-4910-37
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48133000
_cell_length_b 3.68860000
_cell_length_c 4.89533000
_cell_angle_alpha 67.07298000
_cell_angle_beta 59.49107000
_cell_angle_gamma 70.36138000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00809036
_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 0.78036664 0.52240114 0.42374077 1
C C1 1 0.07033858 0.67935903 0.55496371 1
C C2 1 0.03210607 0.76395249 0.05114642 1
C C3 1 0.75920308 0.16197653 0.12632804 1
C C4 1 0.05507653 0.12450711 0.34856711 1
C C5 1 0.74070369 0.60724490 0.92024565 1
| -154.309335 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94807688
_cell_length_b 2.48133000
_cell_length_c 4.21757359
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.65317484
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.01622120
_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 0.06042746 0.50000000 0.68629717 1.0
C C1 1 0.98194852 0.00000000 0.81752011 1.0
C C2 1 0.93957254 0.50000000 0.31370283 1.0
C C3 1 0.24063976 0.00000000 0.38888444 1.0
C C4 1 0.25936024 0.50000000 0.61111556 1.0
C C5 1 0.01805148 0.00000000 0.18247989 1.0
C C6 1 0.56042746 0.00000000 0.68629717 1.0
C C7 1 0.48194852 0.50000000 0.81752011 1.0
C C8 1 0.43957254 0.00000000 0.31370283 1.0
C C9 1 0.74063977 0.50000000 0.38888444 1.0
C C10 1 0.75936023 0.00000000 0.61111556 1.0
C C11 1 0.51805148 0.50000000 0.18247989 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.78036664,
0.52240114,
0.42374077
],
[
0.07033858,
0.67935903,
0.55496371
],
[
0.03210607,
0.76395249,
0.05114642
],
[
0.75920308,
0.16197653,
0.12632804
],
[
0.05507653,
0.12450711,
0.34856711
],
[
0.74070369,
0.6072449,
0.92024565
]
] |
[
[
2.1377899759193246,
0,
1.259703372925092
],
[
0.5921898149772767,
3.3451947887999087,
1.4369248442500788
],
[
0,
0,
4.89533
]
] |
[
true,
true,
true
] |
C-80168-1847-40
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40025000
_cell_length_b 3.39899000
_cell_length_c 5.23045000
_cell_angle_alpha 116.72289000
_cell_angle_beta 116.74007000
_cell_angle_gamma 93.86728000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.37818890
_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 0.91762000 0.61740333 0.80740724 1
C C1 1 0.56400511 0.26350939 0.81063561 1
C C2 1 0.14484481 0.36372998 0.36230191 1
C C3 1 0.67128836 0.37104261 0.14891226 1
C C4 1 0.66405285 0.84477275 0.36222433 1
C C5 1 0.31739595 1.01753197 1.15213543 1
C C6 1 0.57113707 0.78988838 0.59721905 1
C C7 1 0.09023206 0.27071728 0.59736747 1
| -154.330129 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64282683
_cell_length_b 4.96727543
_cell_length_c 4.11341712
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.92326861
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.75638429
_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 0.02770023 0.50000000 0.82763590 1.0
C C1 1 0.88468301 0.00000000 0.83086427 1.0
C C2 1 0.09581917 0.75955092 0.38253058 1.0
C C3 1 0.11531699 0.00000000 0.16913573 1.0
C C4 1 0.09581917 0.24044908 0.38253058 1.0
C C5 1 0.97229977 0.50000000 0.17236410 1.0
C C6 1 0.90418083 0.75955092 0.61746942 1.0
C C7 1 0.90418083 0.24044908 0.61746942 1.0
C C8 1 0.52770023 0.00000000 0.82763590 1.0
C C9 1 0.38468301 0.50000000 0.83086427 1.0
C C10 1 0.59581916 0.25955092 0.38253058 1.0
C C11 1 0.61531699 0.50000000 0.16913573 1.0
C C12 1 0.59581916 0.74044908 0.38253058 1.0
C C13 1 0.47229977 0.00000000 0.17236410 1.0
C C14 1 0.40418083 0.25955092 0.61746942 1.0
C C15 1 0.40418083 0.74044908 0.61746942 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.91762,
0.61740333,
0.80740724
],
[
0.56400511,
0.26350939,
0.81063561
],
[
0.14484481,
0.36372998,
0.36230191
],
[
0.67128836,
0.37104261,
0.14891226
],
[
0.66405285,
0.84477275,
0.36222433
],
[
0.31739595,
0.017531970000000063,
0.15213542999999996
],
[
0.57113707,
0.78988838,
0.59721905
],
[
0.09023206,
0.27071728,
0.59736747
]
] |
[
[
3.0366168503681683,
0,
-1.5299209674228624
],
[
-1.0267657665947887,
2.8570517456055473,
-1.5284437848940697
],
[
0,
0,
5.23045
]
] |
[
true,
true,
true
] |
C-145327-8310-35
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47592000
_cell_length_b 4.23351000
_cell_length_c 7.01645000
_cell_angle_alpha 103.90309000
_cell_angle_beta 100.15248000
_cell_angle_gamma 90.00173000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.20364069
_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 -0.07475864 0.28328465 0.35380928 1
C C1 1 0.62004541 0.97177248 0.74358461 1
C C2 1 0.86645324 0.55753050 0.23617431 1
C C3 1 0.51980017 0.73207740 0.53850853 1
C C4 1 1.13064786 0.49890877 0.76778377 1
C C5 1 0.40474557 0.75413717 0.31463076 1
C C6 1 0.76952925 0.31734453 0.03833120 1
C C7 1 1.02634246 0.52287253 0.55171139 1
C C8 1 0.38532978 0.08692480 0.27572337 1
C C9 1 0.27623536 0.10806828 0.05168541 1
C C10 1 0.17137673 0.86854769 0.84633696 1
C C11 1 0.65745391 0.34124072 0.82170672 1
| -154.302938 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.81317502
_cell_length_b 2.47592000
_cell_length_c 4.23351000
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.12912101
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 140.40728344
_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 0.52939406 0.50000000 0.36287707 1.0
C C1 1 0.72428172 0.00000000 0.05136490 1.0
C C2 1 0.47060594 0.50000000 0.63712293 1.0
C C3 1 0.62174368 0.00000000 0.81166982 1.0
C C4 1 0.73638130 0.50000000 0.57850119 1.0
C C5 1 0.50980480 0.00000000 0.83372959 1.0
C C6 1 0.37165502 0.50000000 0.39693695 1.0
C C7 1 0.62834498 0.50000000 0.60306305 1.0
C C8 1 0.49019520 0.00000000 0.16627041 1.0
C C9 1 0.37825632 0.00000000 0.18833018 1.0
C C10 1 0.77571828 0.50000000 0.94863510 1.0
C C11 1 0.76361870 0.00000000 0.42149881 1.0
C C12 1 0.02939406 0.00000000 0.36287707 1.0
C C13 1 0.22428172 0.50000000 0.05136490 1.0
C C14 1 0.97060594 0.00000000 0.63712293 1.0
C C15 1 0.12174368 0.50000000 0.81166982 1.0
C C16 1 0.23638130 0.00000000 0.57850119 1.0
C C17 1 0.00980480 0.50000000 0.83372959 1.0
C C18 1 0.87165502 0.00000000 0.39693695 1.0
C C19 1 0.12834498 0.00000000 0.60306305 1.0
C C20 1 0.99019520 0.50000000 0.16627041 1.0
C C21 1 0.87825632 0.50000000 0.18833018 1.0
C C22 1 0.27571828 0.00000000 0.94863510 1.0
C C23 1 0.26361870 0.50000000 0.42149881 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.92524136,
0.28328465,
0.35380928
],
[
0.62004541,
0.97177248,
0.74358461
],
[
0.86645324,
0.5575305,
0.23617431
],
[
0.51980017,
0.7320774,
0.53850853
],
[
0.13064786000000006,
0.49890877,
0.76778377
],
[
0.40474557,
0.75413717,
0.31463076
],
[
0.76952925,
0.31734453,
0.0383312
],
[
0.026342459999999956,
0.52287253,
0.55171139
],
[
0.38532978,
0.0869248,
0.27572337
],
[
0.27623536,
0.10806828,
0.05168541
],
[
0.17137673,
0.86854769,
0.84633696
],
[
0.65745391,
0.34124072,
0.82170672
]
] |
[
[
2.4371523914560544,
0,
-0.4364264740137033
],
[
-0.18228747354647348,
4.105438155133398,
-1.0172294487788522
],
[
0,
0,
7.01645
]
] |
[
true,
true,
true
] |
C-57162-5454-12
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48850000
_cell_length_b 3.36422000
_cell_length_c 8.84761000
_cell_angle_alpha 79.03284000
_cell_angle_beta 66.77524000
_cell_angle_gamma 90.00093000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 93.35455990
_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 0.82580275 0.81316030 0.90986738 1
C C1 1 0.49096675 0.30315429 0.58052020 1
C C2 1 0.62323071 0.27739554 0.29434193 1
C C3 1 0.63904557 0.87968630 0.08843533 1
C C4 1 -0.06714756 0.61269972 0.29452143 1
C C5 1 0.63105881 1.01823616 0.69118205 1
C C6 1 0.26214636 0.68912951 0.80927140 1
C C7 1 0.76305180 0.68178666 0.47285964 1
C C8 1 0.49696537 0.46312010 0.90988972 1
C C9 1 0.76911256 0.19232042 0.80235535 1
C C10 1 0.43441216 0.03175832 0.47289832 1
C C11 1 0.89266248 1.00209148 0.17999782 1
C C12 1 0.13062699 0.47745063 0.69147118 1
C C13 1 0.36924708 0.48999196 0.20296986 1
C C14 1 -0.00147926 0.80660575 0.57313793 1
C C15 1 0.32851453 0.21515697 0.08841015 1
| -154.324082 | 20 | 20 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36422000
_cell_length_b 15.90898314
_cell_length_c 3.48850000
_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 C32
_cell_volume 186.70912219
_cell_formula_units_Z 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.67498583 0.10929901 0.41417982 1.0
C C1 1 0.00000000 0.94462542 0.75000000 1.0
C C2 1 0.83145835 0.80153629 0.59608233 1.0
C C3 1 0.33145835 0.69846371 0.40391767 1.0
C C4 1 0.16854165 0.80153629 0.90391767 1.0
C C5 1 0.77071903 0.00000000 0.00000000 1.0
C C6 1 0.50000000 0.05900102 0.75000000 1.0
C C7 1 0.32501417 0.89070099 0.91417982 1.0
C C8 1 0.32501417 0.10929901 0.08582018 1.0
C C9 1 0.00000000 0.05537458 0.25000000 1.0
C C10 1 0.67498583 0.89070099 0.58582018 1.0
C C11 1 0.50000000 0.74436423 0.75000000 1.0
C C12 1 0.22928097 0.00000000 0.50000000 1.0
C C13 1 0.00000000 0.75563577 0.25000000 1.0
C C14 1 0.50000000 0.94099898 0.25000000 1.0
C C15 1 0.66854165 0.69846371 0.09608233 1.0
C C16 1 0.17498583 0.60929901 0.41417982 1.0
C C17 1 0.50000000 0.44462542 0.75000000 1.0
C C18 1 0.33145835 0.30153629 0.59608233 1.0
C C19 1 0.83145835 0.19846371 0.40391767 1.0
C C20 1 0.66854165 0.30153629 0.90391767 1.0
C C21 1 0.27071903 0.50000000 0.00000000 1.0
C C22 1 0.00000000 0.55900102 0.75000000 1.0
C C23 1 0.82501417 0.39070099 0.91417982 1.0
C C24 1 0.82501417 0.60929901 0.08582018 1.0
C C25 1 0.50000000 0.55537458 0.25000000 1.0
C C26 1 0.17498583 0.39070099 0.58582018 1.0
C C27 1 0.00000000 0.24436423 0.75000000 1.0
C C28 1 0.72928097 0.50000000 0.50000000 1.0
C C29 1 0.50000000 0.25563577 0.25000000 1.0
C C30 1 0.00000000 0.44099898 0.25000000 1.0
C C31 1 0.16854165 0.19846371 0.09608233 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 |
[
[
0.82580275,
0.8131603,
0.90986738
],
[
0.49096675,
0.30315429,
0.5805202
],
[
0.62323071,
0.27739554,
0.29434193
],
[
0.63904557,
0.8796863,
0.08843533
],
[
0.93285244,
0.61269972,
0.29452143
],
[
0.63105881,
0.018236160000000057,
0.69118205
],
[
0.26214636,
0.68912951,
0.8092714
],
[
0.7630518,
0.68178666,
0.47285964
],
[
0.49696537,
0.4631201,
0.90988972
],
[
0.76911256,
0.19232042,
0.80235535
],
[
0.43441216,
0.03175832,
0.47289832
],
[
0.89266248,
0.0020914800000000344,
0.17999782
],
[
0.13062699,
0.47745063,
0.69147118
],
[
0.36924708,
0.48999196,
0.20296986
],
[
0.99852074,
0.80660575,
0.57313793
],
[
0.32851453,
0.21515697,
0.08841015
]
] |
[
[
3.205809451313162,
0,
1.3756518498047405
],
[
-0.2747042999873465,
3.291333272453968,
0.6400305036526891
],
[
0,
0,
8.84761
]
] |
[
true,
true,
true
] |
C-106844-7188-30
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95485000
_cell_length_b 4.92553000
_cell_length_c 6.20170000
_cell_angle_alpha 62.78816000
_cell_angle_beta 97.92571000
_cell_angle_gamma 86.54308000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 105.36184212
_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 0.32022236 0.08497790 0.42655543 1
C C1 1 0.73033229 0.47097444 0.30323218 1
C C2 1 0.40589586 0.06690755 0.20135933 1
C C3 1 0.28393019 0.81244252 0.63759647 1
C C4 1 0.19594071 0.84257590 0.14402586 1
C C5 1 0.66791320 0.05921899 0.75849366 1
C C6 1 0.41139667 0.62642298 0.08496225 1
C C7 1 0.57615414 0.24306308 0.51012158 1
C C8 1 -0.02919036 0.26446755 0.25246987 1
C C9 1 0.47571264 0.80946520 0.83659481 1
C C10 1 0.94573012 0.70249308 0.34015162 1
C C11 1 0.89462841 0.09851007 0.94006910 1
C C12 1 0.77036813 0.04215348 0.18844044 1
C C13 1 1.07192306 0.60951955 0.60721519 1
C C14 1 1.02348271 0.39690896 0.83054046 1
C C15 1 0.19647766 0.39199887 1.05741676 1
| -154.081167 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95485000
_cell_length_b 4.92553000
_cell_length_c 5.89788701
_cell_angle_alpha 110.75038948
_cell_angle_beta 101.26510852
_cell_angle_gamma 86.54308000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 105.36184212
_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 0.32022236 0.51153333 0.42655543 1.0
C C1 1 0.73033229 0.77420662 0.30323218 1.0
C C2 1 0.40589586 0.26826688 0.20135933 1.0
C C3 1 0.28393019 0.45003899 0.63759647 1.0
C C4 1 0.19594071 0.98660176 0.14402586 1.0
C C5 1 0.66791320 0.81771265 0.75849366 1.0
C C6 1 0.41139667 0.71138523 0.08496225 1.0
C C7 1 0.57615414 0.75318466 0.51012158 1.0
C C8 1 0.97080964 0.51693742 0.25246987 1.0
C C9 1 0.47571264 0.64606001 0.83659481 1.0
C C10 1 0.94573012 0.04264470 0.34015162 1.0
C C11 1 0.89462841 0.03857917 0.94006910 1.0
C C12 1 0.77036813 0.23059392 0.18844044 1.0
C C13 1 0.07192306 0.21673474 0.60721519 1.0
C C14 1 0.02348271 0.22744942 0.83054046 1.0
C C15 1 0.19647766 0.44941563 0.05741676 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 |
[
[
0.32022236,
0.0849779,
0.42655543
],
[
0.73033229,
0.47097444,
0.30323218
],
[
0.40589586,
0.06690755,
0.20135933
],
[
0.28393019,
0.81244252,
0.63759647
],
[
0.19594071,
0.8425759,
0.14402586
],
[
0.6679132,
0.05921899,
0.75849366
],
[
0.41139667,
0.62642298,
0.08496225
],
[
0.57615414,
0.24306308,
0.51012158
],
[
0.97080964,
0.26446755,
0.25246987
],
[
0.47571264,
0.8094652,
0.83659481
],
[
0.94573012,
0.70249308,
0.34015162
],
[
0.89462841,
0.09851007,
0.9400691
],
[
0.77036813,
0.04215348,
0.18844044
],
[
0.07192306000000004,
0.60951955,
0.60721519
],
[
0.023482709999999907,
0.39690896,
0.83054046
],
[
0.19647766,
0.39199887,
0.057416759999999956
]
] |
[
[
3.917072042177184,
0,
-0.5453303025633762
],
[
0.6134344515344503,
4.337215908756534,
2.2523547934106354
],
[
0,
0,
6.2017
]
] |
[
true,
true,
true
] |
C-142740-3180-53
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43369000
_cell_length_b 4.22378000
_cell_length_c 4.81578000
_cell_angle_alpha 90.58188000
_cell_angle_beta 75.34964000
_cell_angle_gamma 106.71061000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.76642860
_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 0.68283069 0.97993129 0.80804165 1
C C1 1 0.76848979 0.67848073 0.33625066 1
C C2 1 0.46599353 0.61242672 0.87078700 1
C C3 1 0.82072318 0.50521095 0.05526792 1
C C4 1 0.38174575 0.91413798 0.34320569 1
C C5 1 0.32713755 0.08751673 0.62391216 1
C C6 1 0.62481824 0.14053646 1.08363276 1
C C7 1 0.52553837 0.45193463 0.59553235 1
| -154.226823 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09081470
_cell_length_b 2.43369000
_cell_length_c 5.96054770
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.74948344
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 91.53287464
_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 0.57533371 0.00000000 0.96862733 1.0
C C1 1 0.18871293 0.00000000 0.49683634 1.0
C C2 1 0.42466629 0.00000000 0.03137267 1.0
C C3 1 0.96158667 0.00000000 0.21585360 1.0
C C4 1 0.31128707 0.50000000 0.50316366 1.0
C C5 1 0.03841333 0.00000000 0.78414640 1.0
C C6 1 0.79343185 0.00000000 0.24421844 1.0
C C7 1 0.20656815 0.00000000 0.75578156 1.0
C C8 1 0.07533371 0.50000000 0.96862733 1.0
C C9 1 0.68871293 0.50000000 0.49683634 1.0
C C10 1 0.92466629 0.50000000 0.03137267 1.0
C C11 1 0.46158667 0.50000000 0.21585360 1.0
C C12 1 0.81128707 0.00000000 0.50316366 1.0
C C13 1 0.53841333 0.50000000 0.78414640 1.0
C C14 1 0.29343185 0.50000000 0.24421844 1.0
C C15 1 0.70656815 0.50000000 0.75578156 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.68283069,
0.97993129,
0.80804165
],
[
0.76848979,
0.67848073,
0.33625066
],
[
0.46599353,
0.61242672,
0.870787
],
[
0.82072318,
0.50521095,
0.05526792
],
[
0.38174575,
0.91413798,
0.34320569
],
[
0.32713755,
0.08751673,
0.62391216
],
[
0.62481824,
0.14053646,
0.08363275999999997
],
[
0.52553837,
0.45193463,
0.59553235
]
] |
[
[
2.35456402330178,
0,
0.615528452854079
],
[
-1.2440968395674867,
4.03617400250872,
-0.04289479748089869
],
[
0,
0,
4.81578
]
] |
[
true,
true,
true
] |
C-157670-1845-23
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47339000
_cell_length_b 5.45941000
_cell_length_c 4.23367000
_cell_angle_alpha 89.98466000
_cell_angle_beta 90.00090000
_cell_angle_gamma 90.01113000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.16830172
_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 0.73001511 0.14763524 0.93088300 1
C C1 1 0.22984591 1.04325768 0.77347532 1
C C2 1 0.23037927 0.78135525 0.90994580 1
C C3 1 0.23015547 1.12785340 0.43399700 1
C C4 1 0.73040906 0.52089564 0.26233513 1
C C5 1 0.73059060 0.78129701 0.13164891 1
C C6 1 -0.26982403 0.04144302 0.26230160 1
C C7 1 0.23029203 0.43340848 0.43378407 1
C C8 1 0.73011215 0.41533404 0.93075984 1
C C9 1 1.23010114 0.51939573 0.77314943 1
| -154.354296 | 25 | 25 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47339000
_cell_length_b 4.23367000
_cell_length_c 5.45941000
_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 57.16830485
_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 0.93088300 0.86615060 1.0
C C1 1 0.00000000 0.77347532 0.76177304 1.0
C C2 1 0.00000000 0.90994580 0.50000000 1.0
C C3 1 0.00000000 0.43399700 0.84636876 1.0
C C4 1 0.50000000 0.26233513 0.23941100 1.0
C C5 1 0.50000000 0.13164891 0.50000000 1.0
C C6 1 0.50000000 0.26233513 0.76058900 1.0
C C7 1 0.00000000 0.43399700 0.15363124 1.0
C C8 1 0.50000000 0.93088300 0.13384940 1.0
C C9 1 0.00000000 0.77347532 0.23822696 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.73001511,
0.14763524,
0.930883
],
[
0.22984591,
0.043257679999999965,
0.77347532
],
[
0.23037927,
0.78135525,
0.9099458
],
[
0.23015547,
0.1278534,
0.433997
],
[
0.73040906,
0.52089564,
0.26233513
],
[
0.7305906,
0.78129701,
0.13164891
],
[
0.73017597,
0.04144302,
0.2623016
],
[
0.23029203,
0.43340848,
0.43378407
],
[
0.73011215,
0.41533404,
0.93075984
],
[
0.23010113999999993,
0.51939573,
0.77314943
]
] |
[
[
2.473389999694858,
0,
-0.000038851919265956126
],
[
-0.0010604955188925386,
5.459409701330256,
0.0014616669693855954
],
[
0,
0,
4.23367
]
] |
[
true,
true,
true
] |
C-40114-7976-26
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46348000
_cell_length_b 3.39092000
_cell_length_c 5.83215000
_cell_angle_alpha 78.35897000
_cell_angle_beta 64.97993000
_cell_angle_gamma 68.60285000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.03887223
_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 0.63976586 0.87686192 0.79907124 1
C C1 1 0.41272311 0.13405206 0.39797853 1
C C2 1 0.17164267 0.06418198 0.67342033 1
C C3 1 0.02234600 1.16836084 0.27187123 1
C C4 1 0.79445966 0.42436410 0.87094144 1
C C5 1 0.26316470 0.23776950 -0.00351987 1
| -154.161271 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31440379
_cell_length_b 2.46348000
_cell_length_c 5.28486019
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.22609114
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.07787349
_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 0.88671800 0.00000000 0.96406490 1.0
C C1 1 0.25812293 0.00000000 0.56297219 1.0
C C2 1 0.29305797 0.00000000 0.83841399 1.0
C C3 1 0.24187707 0.50000000 0.43702781 1.0
C C4 1 0.11328200 0.00000000 0.03593510 1.0
C C5 1 0.20694203 0.50000000 0.16158601 1.0
C C6 1 0.38671800 0.50000000 0.96406490 1.0
C C7 1 0.75812293 0.50000000 0.56297219 1.0
C C8 1 0.79305797 0.50000000 0.83841399 1.0
C C9 1 0.74187707 0.00000000 0.43702781 1.0
C C10 1 0.61328200 0.50000000 0.03593510 1.0
C C11 1 0.70694203 0.00000000 0.16158601 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.63976586,
0.87686192,
0.79907124
],
[
0.41272311,
0.13405206,
0.39797853
],
[
0.17164267,
0.06418198,
0.67342033
],
[
0.022346,
0.16836084000000007,
0.27187123
],
[
0.79445966,
0.4243641,
0.87094144
],
[
0.2631647,
0.2377695,
0.99648013
]
] |
[
[
2.2323062817643855,
0,
1.041893648505098
],
[
1.0458762177785672,
3.1521940938375552,
0.6842176395422984
],
[
0,
0,
5.83215
]
] |
[
true,
true,
true
] |
C-53828-4519-40
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33615000
_cell_length_b 5.54378000
_cell_length_c 5.80505000
_cell_angle_alpha 54.96906000
_cell_angle_beta 56.85250000
_cell_angle_gamma 80.67216000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.78064914
_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 0.75647305 0.08254736 0.30307743 1
C C1 1 0.19380185 0.73836509 0.25877547 1
C C2 1 0.73892594 0.76790486 0.47113138 1
C C3 1 0.37427269 0.21058188 0.43266525 1
C C4 1 0.21899306 0.24958840 -0.01156557 1
C C5 1 0.31197217 0.56296989 0.78807432 1
C C6 1 0.94698441 0.00561461 0.74930745 1
C C7 1 0.49109450 1.03457932 -0.03915173 1
C C8 1 0.46692375 0.52379039 0.23193812 1
C C9 1 -0.07015982 0.69103910 0.91761698 1
| -154.234531 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33615000
_cell_length_b 4.84069165
_cell_length_c 4.86306727
_cell_angle_alpha 110.31825637
_cell_angle_beta 88.09134195
_cell_angle_gamma 102.65531614
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.78064914
_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 0.10604666 0.80424587 0.11151564 1.0
C C1 1 0.49907350 0.14842814 0.49999987 1.0
C C2 1 0.25655350 0.11888837 0.25810419 1.0
C C3 1 0.85343412 0.67621135 0.85389330 1.0
C C4 1 0.25392367 0.63720483 0.25911760 1.0
C C5 1 0.14656588 0.32378865 0.14610670 1.0
C C6 1 0.74344650 0.88111163 0.74189581 1.0
C C7 1 0.50092650 0.85157186 0.50000013 1.0
C C8 1 0.74607633 0.36279517 0.74088240 1.0
C C9 1 0.89395334 0.19575413 0.88848436 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.75647305,
0.08254736,
0.30307743
],
[
0.19380185,
0.73836509,
0.25877547
],
[
0.73892594,
0.76790486,
0.47113138
],
[
0.37427269,
0.21058188,
0.43266525
],
[
0.21899306,
0.2495884,
0.98843443
],
[
0.31197217,
0.56296989,
0.78807432
],
[
0.94698441,
0.00561461,
0.74930745
],
[
0.4910945,
0.03457931999999997,
0.96084827
],
[
0.46692375,
0.52379039,
0.23193812
],
[
0.92984018,
0.6910391,
0.91761698
]
] |
[
[
2.7932439421116344,
0,
1.8241943707721104
],
[
-1.0050323404155956,
4.42682701103099,
3.1822333820015745
],
[
0,
0,
5.80505
]
] |
[
true,
true,
true
] |
C-92111-7590-50
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45251000
_cell_length_b 4.59199000
_cell_length_c 5.89783000
_cell_angle_alpha 88.72761000
_cell_angle_beta 114.59591000
_cell_angle_gamma 105.49168000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.89922220
_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 0.53142435 0.02201081 0.55028149 1
C C1 1 0.50506968 0.30040051 0.88425486 1
C C2 1 0.36247370 0.94892212 0.91776137 1
C C3 1 0.85192908 0.52048304 0.12083102 1
C C4 1 0.78629402 0.54476296 0.54246346 1
C C5 1 0.03561217 0.85708494 0.63559343 1
C C6 1 0.30598062 1.09093904 0.29067508 1
C C7 1 0.96599995 0.86345454 0.06425060 1
C C8 1 0.84680063 0.31746950 0.71804036 1
C C9 1 0.45863911 0.42997253 0.27174533 1
| -154.206756 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85031913
_cell_length_b 2.45251000
_cell_length_c 5.36269572
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.82736238
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 115.79845529
_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 0.48114286 0.50000000 0.55028149 1.0
C C1 1 0.62033771 0.00000000 0.88425486 1.0
C C2 1 0.94459852 0.50000000 0.91776137 1.0
C C3 1 0.73037898 0.00000000 0.12083102 1.0
C C4 1 0.74251894 0.50000000 0.54246346 1.0
C C5 1 0.89867993 0.50000000 0.63559343 1.0
C C6 1 0.51560698 0.50000000 0.29067508 1.0
C C7 1 0.90186473 0.00000000 0.06425060 1.0
C C8 1 0.62887221 0.50000000 0.71804036 1.0
C C9 1 0.68512372 0.50000000 0.27174533 1.0
C C10 1 0.98114286 0.00000000 0.55028149 1.0
C C11 1 0.12033771 0.50000000 0.88425486 1.0
C C12 1 0.44459852 0.00000000 0.91776137 1.0
C C13 1 0.23037898 0.50000000 0.12083102 1.0
C C14 1 0.24251894 0.00000000 0.54246346 1.0
C C15 1 0.39867993 0.00000000 0.63559343 1.0
C C16 1 0.01560698 0.00000000 0.29067508 1.0
C C17 1 0.40186473 0.50000000 0.06425060 1.0
C C18 1 0.12887221 0.00000000 0.71804036 1.0
C C19 1 0.18512372 0.00000000 0.27174533 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.53142435,
0.02201081,
0.55028149
],
[
0.50506968,
0.30040051,
0.88425486
],
[
0.3624737,
0.94892212,
0.91776137
],
[
0.85192908,
0.52048304,
0.12083102
],
[
0.78629402,
0.54476296,
0.54246346
],
[
0.03561217,
0.85708494,
0.63559343
],
[
0.30598062,
0.09093904000000008,
0.29067508
],
[
0.96599995,
0.86345454,
0.0642506
],
[
0.84680063,
0.3174695,
0.71804036
],
[
0.45863911,
0.42997253,
0.27174533
]
] |
[
[
2.2299835223506337,
0,
-1.0207736233586082
],
[
-1.3022295039810776,
4.402291795907334,
0.10196775347223704
],
[
0,
0,
5.89783
]
] |
[
true,
true,
true
] |
C-47616-513-46
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42663000
_cell_length_b 6.32030000
_cell_length_c 5.63122000
_cell_angle_alpha 84.09625000
_cell_angle_beta 78.01728000
_cell_angle_gamma 101.31504000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.90866300
_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 0.88316672 0.22811536 0.75888870 1
C C1 1 0.53452557 0.05951495 0.30493106 1
C C2 1 -0.04067583 0.94536841 0.33451477 1
C C3 1 0.60248199 0.77381236 -0.12224673 1
C C4 1 0.20927748 0.61475438 0.49864775 1
C C5 1 0.01371766 0.46928277 0.74625563 1
C C6 1 0.28544304 0.38835134 0.13554479 1
C C7 1 0.47632446 0.53327318 0.88846452 1
C C8 1 0.69751880 0.28268458 0.20599352 1
C C9 1 0.16784175 0.88555489 0.85486369 1
C C10 1 0.79750688 0.72137771 0.42936385 1
C C11 1 0.31518208 0.11625297 0.78553706 1
| -154.229186 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01738870
_cell_length_b 2.42663000
_cell_length_c 7.65057352
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.78008518
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 163.82340800
_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 0.58091008 0.50000000 0.72715150 1.0
C C1 1 0.26963105 0.00000000 0.55855109 1.0
C C2 1 0.73036895 0.00000000 0.44144891 1.0
C C3 1 0.91908992 0.00000000 0.27284850 1.0
C C4 1 0.64410911 0.50000000 0.11379052 1.0
C C5 1 0.69517725 0.50000000 0.96831891 1.0
C C6 1 0.35589089 0.50000000 0.88620948 1.0
C C7 1 0.80482275 0.00000000 0.03168109 1.0
C C8 1 0.33174710 0.00000000 0.78172072 1.0
C C9 1 0.95761734 0.50000000 0.38459103 1.0
C C10 1 0.66825290 0.00000000 0.21827928 1.0
C C11 1 0.54238266 0.00000000 0.61540897 1.0
C C12 1 0.08091008 0.00000000 0.72715150 1.0
C C13 1 0.76963105 0.50000000 0.55855109 1.0
C C14 1 0.23036895 0.50000000 0.44144891 1.0
C C15 1 0.41908992 0.50000000 0.27284850 1.0
C C16 1 0.14410911 0.00000000 0.11379052 1.0
C C17 1 0.19517725 0.00000000 0.96831891 1.0
C C18 1 0.85589089 0.00000000 0.88620948 1.0
C C19 1 0.30482275 0.50000000 0.03168109 1.0
C C20 1 0.83174710 0.50000000 0.78172072 1.0
C C21 1 0.45761734 0.00000000 0.38459103 1.0
C C22 1 0.16825290 0.50000000 0.21827928 1.0
C C23 1 0.04238266 0.50000000 0.61540897 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.88316672,
0.22811536,
0.7588887
],
[
0.53452557,
0.05951495,
0.30493106
],
[
0.95932417,
0.94536841,
0.33451477
],
[
0.60248199,
0.77381236,
0.87775327
],
[
0.20927748,
0.61475438,
0.49864775
],
[
0.01371766,
0.46928277,
0.74625563
],
[
0.28544304,
0.38835134,
0.13554479
],
[
0.47632446,
0.53327318,
0.88846452
],
[
0.6975188,
0.28268458,
0.20599352
],
[
0.16784175,
0.88555489,
0.85486369
],
[
0.79750688,
0.72137771,
0.42936385
],
[
0.31518208,
0.11625297,
0.78553706
]
] |
[
[
2.3737543654956874,
0,
0.5038088617622418
],
[
-1.4056640917013847,
6.127616344111599,
0.6500911402855056
],
[
0,
0,
5.63122
]
] |
[
true,
true,
true
] |
C-184031-5230-42
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48170000
_cell_length_b 3.68855000
_cell_length_c 4.89838000
_cell_angle_alpha 66.79216000
_cell_angle_beta 59.55959000
_cell_angle_gamma 70.31053000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99298617
_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 0.87075558 0.13565337 0.39929192 1
C C1 1 0.88669733 0.68953849 0.60639879 1
C C2 1 0.20269358 0.20234853 1.03465482 1
C C3 1 0.91137670 1.04579256 0.90392313 1
C C4 1 0.16142409 0.29276959 0.52981206 1
C C5 1 0.18638842 0.64857995 0.82785857 1
| -154.312059 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94578031
_cell_length_b 2.48170000
_cell_length_c 4.22317043
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.97213794
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.98598365
_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 0.51634955 0.00000000 0.68231855 1.0
C C1 1 0.23940699 0.50000000 0.88942542 1.0
C C2 1 0.48365045 0.00000000 0.31768145 1.0
C C3 1 0.56127995 0.50000000 0.18694976 1.0
C C4 1 0.43872005 0.50000000 0.81305024 1.0
C C5 1 0.26059301 0.00000000 0.11057458 1.0
C C6 1 0.01634955 0.50000000 0.68231855 1.0
C C7 1 0.73940699 0.00000000 0.88942542 1.0
C C8 1 0.98365045 0.50000000 0.31768145 1.0
C C9 1 0.06127995 0.00000000 0.18694976 1.0
C C10 1 0.93872005 0.00000000 0.81305024 1.0
C C11 1 0.76059301 0.50000000 0.11057458 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.87075558,
0.13565337,
0.39929192
],
[
0.88669733,
0.68953849,
0.60639879
],
[
0.20269358,
0.20234853,
0.034654820000000086
],
[
0.9113767,
0.04579255999999998,
0.90392313
],
[
0.16142409,
0.29276959,
0.52981206
],
[
0.18638842,
0.64857995,
0.82785857
]
] |
[
[
2.139613923542274,
0,
1.2573333480760132
],
[
0.5872842615925677,
3.338820846723654,
1.4535383215000617
],
[
0,
0,
4.89838
]
] |
[
true,
true,
true
] |
C-142773-2815-8
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52284000
_cell_length_b 4.45469000
_cell_length_c 4.30627000
_cell_angle_alpha 76.90953000
_cell_angle_beta 85.37933000
_cell_angle_gamma 97.55614000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.42280157
_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 -0.21052360 1.01662025 1.05206818 1
C C1 1 1.15161419 0.32431933 0.53887536 1
C C2 1 0.69045677 0.44514953 0.33894764 1
C C3 1 0.28025917 0.47773620 0.81984991 1
C C4 1 0.63992299 0.78601745 0.30841635 1
C C5 1 0.45247625 0.81731320 0.64182437 1
C C6 1 -0.02317388 0.98447113 0.71885037 1
C C7 1 0.74151961 0.35727832 0.02028721 1
| -154.096891 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52284000
_cell_length_b 4.30627000
_cell_length_c 4.45469000
_cell_angle_alpha 103.09047000
_cell_angle_beta 97.55614000
_cell_angle_gamma 94.62067000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.42280157
_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 0.57477671 0.62817408 0.61530140 1.0
C C1 1 0.93691450 0.14136690 0.92300048 1.0
C C2 1 0.47575708 0.34129462 0.04383068 1.0
C C3 1 0.06308550 0.85863310 0.07699952 1.0
C C4 1 0.42522329 0.37182592 0.38469860 1.0
C C5 1 0.23777655 0.03841789 0.41599435 1.0
C C6 1 0.76222345 0.96158211 0.58400565 1.0
C C7 1 0.52424292 0.65870538 0.95616932 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.7894764,
0.016620249999999892,
0.05206818000000002
],
[
0.1516141900000001,
0.32431933,
0.53887536
],
[
0.69045677,
0.44514953,
0.33894764
],
[
0.28025917,
0.4777362,
0.81984991
],
[
0.63992299,
0.78601745,
0.30841635
],
[
0.45247625,
0.8173132,
0.64182437
],
[
0.97682612,
0.98447113,
0.71885037
],
[
0.74151961,
0.35727832,
0.02028721
]
] |
[
[
2.5146404699444944,
0,
0.20323624803989196
],
[
-0.6692347035607744,
4.287006965734577,
1.0089396331759095
],
[
0,
0,
4.30627
]
] |
[
true,
true,
true
] |
C-126181-8319-55
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48184000
_cell_length_b 4.21855000
_cell_length_c 3.68882000
_cell_angle_alpha 104.91916000
_cell_angle_beta 109.64218000
_cell_angle_gamma 89.94590000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99175629
_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 0.66631774 0.76634843 0.35839449 1
C C1 1 0.46770043 0.84241602 0.96111169 1
C C2 1 0.92583026 0.33779037 0.87247886 1
C C3 1 0.34764189 0.46859341 0.71583748 1
C C4 1 0.14606382 0.54396823 0.31796073 1
C C5 1 0.88893626 -0.02714966 0.80372335 1
| -154.311224 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94833719
_cell_length_b 2.48184000
_cell_length_c 4.21855000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.84438644
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.98355436
_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 0.76012696 0.00000000 0.11119010 1.0
C C1 1 0.06148556 0.50000000 0.18725769 1.0
C C2 1 0.01716914 0.00000000 0.68263204 1.0
C C3 1 0.93851444 0.50000000 0.81274231 1.0
C C4 1 0.73987304 0.50000000 0.88880990 1.0
C C5 1 0.98283086 0.00000000 0.31736796 1.0
C C6 1 0.26012696 0.50000000 0.11119010 1.0
C C7 1 0.56148556 0.00000000 0.18725769 1.0
C C8 1 0.51716914 0.50000000 0.68263204 1.0
C C9 1 0.43851444 0.00000000 0.81274231 1.0
C C10 1 0.23987304 0.00000000 0.88880990 1.0
C C11 1 0.48283086 0.50000000 0.31736796 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.66631774,
0.76634843,
0.35839449
],
[
0.46770043,
0.84241602,
0.96111169
],
[
0.92583026,
0.33779037,
0.87247886
],
[
0.34764189,
0.46859341,
0.71583748
],
[
0.14606382,
0.54396823,
0.31796073
],
[
0.88893626,
0.97285034,
0.80372335
]
] |
[
[
2.3374223380404144,
0,
-0.8342581130739353
],
[
-0.3834113397096622,
4.058271395422326,
-1.086090755037976
],
[
0,
0,
3.68882
]
] |
[
true,
true,
true
] |
C-53820-5674-9
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21954000
_cell_length_b 2.48124000
_cell_length_c 4.83901000
_cell_angle_alpha 104.90991000
_cell_angle_beta 132.55213000
_cell_angle_gamma 89.96286000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97920522
_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 0.12967858 0.58026004 0.20730685 1
C C1 1 0.47371318 0.90095233 0.84931489 1
C C2 1 0.71316444 0.12547979 0.29530750 1
C C3 1 0.41708527 0.15864897 0.36409623 1
C C4 1 0.00068202 0.70396201 0.45184683 1
C C5 1 0.65618391 0.38120705 0.80988241 1
| -154.309508 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94573429
_cell_length_b 2.48124000
_cell_length_c 4.21954000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.83975876
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.95844223
_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 0.06041900 0.50000000 0.18676827 1.0
C C1 1 0.73941498 0.50000000 0.88879483 1.0
C C2 1 0.01641868 0.00000000 0.68225348 1.0
C C3 1 0.98358132 0.00000000 0.31774652 1.0
C C4 1 0.93958100 0.50000000 0.81323173 1.0
C C5 1 0.76058502 0.00000000 0.11120517 1.0
C C6 1 0.56041900 0.00000000 0.18676827 1.0
C C7 1 0.23941498 0.00000000 0.88879483 1.0
C C8 1 0.51641868 0.50000000 0.68225348 1.0
C C9 1 0.48358132 0.50000000 0.31774652 1.0
C C10 1 0.43958100 0.00000000 0.81323173 1.0
C C11 1 0.26058502 0.50000000 0.11120517 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.12967858,
0.58026004,
0.20730685
],
[
0.47371318,
0.90095233,
0.84931489
],
[
0.71316444,
0.12547979,
0.2953075
],
[
0.41708527,
0.15864897,
0.36409623
],
[
0.00068202,
0.70396201,
0.45184683
],
[
0.65618391,
0.38120705,
0.80988241
]
] |
[
[
3.1083762634757472,
0,
-2.8535092108245514
],
[
-0.5838929515479332,
2.3255186881410785,
-0.6384228926340603
],
[
0,
0,
4.83901
]
] |
[
true,
true,
true
] |
C-193926-6320-40
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46729000
_cell_length_b 4.17269000
_cell_length_c 8.51892000
_cell_angle_alpha 90.48152000
_cell_angle_beta 74.44364000
_cell_angle_gamma 90.03723000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 84.48833214
_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 0.22232408 0.17857248 0.62895704 1
C C1 1 0.71481555 0.12318798 -0.04176282 1
C C2 1 0.63265823 0.86151335 0.28028050 1
C C3 1 -0.27791447 1.01319348 0.62930822 1
C C4 1 0.71866213 0.67863047 0.63354755 1
C C5 1 0.21675117 0.12312521 -0.04239028 1
C C6 1 0.13159080 0.36192498 0.28178112 1
C C7 1 0.63016138 0.19584844 0.28338570 1
C C8 1 0.21863156 0.51352598 0.63351858 1
C C9 1 0.13363407 0.69552564 0.27915759 1
| -154.186352 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46729000
_cell_length_b 4.17269000
_cell_length_c 8.20887927
_cell_angle_alpha 90.48851656
_cell_angle_beta 91.27483979
_cell_angle_gamma 90.03723000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 84.48833214
_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 0.85128112 0.17857248 0.62895704 1.0
C C1 1 0.67305273 0.12318798 0.95823718 1.0
C C2 1 0.91293873 0.86151335 0.28028050 1.0
C C3 1 0.35139375 0.01319348 0.62930822 1.0
C C4 1 0.35220968 0.67863047 0.63354755 1.0
C C5 1 0.17436089 0.12312521 0.95760972 1.0
C C6 1 0.41337192 0.36192498 0.28178112 1.0
C C7 1 0.91354708 0.19584844 0.28338570 1.0
C C8 1 0.85215014 0.51352598 0.63351858 1.0
C C9 1 0.41279166 0.69552564 0.27915759 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.22232408,
0.17857248,
0.62895704
],
[
0.71481555,
0.12318798,
0.95823718
],
[
0.63265823,
0.86151335,
0.2802805
],
[
0.72208553,
0.01319347999999998,
0.62930822
],
[
0.71866213,
0.67863047,
0.63354755
],
[
0.21675117,
0.12312521,
0.95760972
],
[
0.1315908,
0.36192498,
0.28178112
],
[
0.63016138,
0.19584844,
0.2833857
],
[
0.21863156,
0.51352598,
0.63351858
],
[
0.13363407,
0.69552564,
0.27915759
]
] |
[
[
2.3769060450299198,
0,
0.6616929780496589
],
[
0.006947731743363098,
4.1725368599275825,
-0.03506733051274658
],
[
0,
0,
8.51892
]
] |
[
true,
true,
true
] |
C-141057-8821-36
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37095000
_cell_length_b 4.29858000
_cell_length_c 5.13212000
_cell_angle_alpha 65.18554000
_cell_angle_beta 93.78123000
_cell_angle_gamma 89.88974000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.31693820
_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 0.07674779 0.62932237 0.22154776 1
C C1 1 0.03514697 0.33007819 0.49021510 1
C C2 1 1.03582483 0.01576483 0.49020381 1
C C3 1 0.73265071 0.75519057 -0.02724471 1
C C4 1 0.07709328 0.98480183 0.22177688 1
C C5 1 0.34933398 0.23679535 0.00897283 1
C C6 1 0.34957343 0.58998799 1.00894838 1
C C7 1 0.00293062 0.36076710 0.75911772 1
C C8 1 0.73280016 0.10799684 -0.02715080 1
C C9 1 0.00334282 0.71627032 0.75917903 1
| -154.072665 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31656352
_cell_length_b 4.29858000
_cell_length_c 3.37095000
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.21751225
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 134.63421081
_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 0.13450735 0.82221773 0.96309142 1.0
C C1 1 0.00000000 0.65730723 0.00000000 1.0
C C2 1 0.00000000 0.34269277 0.00000000 1.0
C C3 1 0.75890358 0.32368970 0.30718850 1.0
C C4 1 0.13450735 0.17778227 0.96309142 1.0
C C5 1 0.24109642 0.32368970 0.69281150 1.0
C C6 1 0.24109642 0.67631030 0.69281150 1.0
C C7 1 0.86549265 0.82221773 0.03690858 1.0
C C8 1 0.75890358 0.67631030 0.30718850 1.0
C C9 1 0.86549265 0.17778227 0.03690858 1.0
C C10 1 0.63450735 0.32221773 0.96309142 1.0
C C11 1 0.50000000 0.15730723 0.00000000 1.0
C C12 1 0.50000000 0.84269277 0.00000000 1.0
C C13 1 0.25890358 0.82368970 0.30718850 1.0
C C14 1 0.63450735 0.67778227 0.96309142 1.0
C C15 1 0.74109642 0.82368970 0.69281150 1.0
C C16 1 0.74109642 0.17631030 0.69281150 1.0
C C17 1 0.36549265 0.32221773 0.03690858 1.0
C C18 1 0.25890358 0.17631030 0.30718850 1.0
C C19 1 0.36549265 0.67778227 0.03690858 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.07674779,
0.62932237,
0.22154776
],
[
0.03514697,
0.33007819,
0.4902151
],
[
0.03582482999999992,
0.01576483,
0.49020381
],
[
0.73265071,
0.75519057,
0.97275529
],
[
0.07709328,
0.98480183,
0.22177688
],
[
0.34933398,
0.23679535,
0.00897283
],
[
0.34957343,
0.58998799,
0.008948380000000089
],
[
0.00293062,
0.3607671,
0.75911772
],
[
0.73280016,
0.10799684,
0.9728492
],
[
0.00334282,
0.71627032,
0.75917903
]
] |
[
[
3.3636118664766315,
0,
-0.2223041029706662
],
[
0.12752038159438783,
3.899614495797956,
1.8040330797522737
],
[
0,
0,
5.13212
]
] |
[
true,
true,
true
] |
C-9603-8567-38
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48278000
_cell_length_b 5.22956000
_cell_length_c 6.35693000
_cell_angle_alpha 102.40400000
_cell_angle_beta 106.41871000
_cell_angle_gamma 110.85311000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.25388847
_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 0.17532616 0.94843336 0.85825299 1
C C1 1 0.65255731 0.39805748 0.91666196 1
C C2 1 0.25892370 0.68479873 0.53176368 1
C C3 1 0.21102365 0.12707740 0.69567147 1
C C4 1 1.47119200 0.76125735 0.80076656 1
C C5 1 0.27632610 0.24778445 0.22410996 1
C C6 1 0.58113013 0.77442621 0.21593812 1
C C7 1 0.57472694 0.57102867 0.38621869 1
C C8 1 0.26034463 0.97412435 0.30028874 1
C C9 1 0.32746574 0.58103430 0.95450611 1
C C10 1 0.62919415 0.21441869 0.07446725 1
C C11 1 0.52131249 0.01944400 0.55412989 1
| -154.167423 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48278000
_cell_length_b 4.92632597
_cell_length_c 6.13616794
_cell_angle_alpha 109.43798876
_cell_angle_beta 96.41852657
_cell_angle_gamma 97.24412378
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.25388847
_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 0.36863981 0.05156664 0.14174701 1.0
C C1 1 0.33783787 0.60194252 0.08333804 1.0
C C2 1 0.04236129 0.31520127 0.46823632 1.0
C C3 1 0.38827478 0.87292260 0.30432853 1.0
C C4 1 0.90916809 0.23874265 0.19923344 1.0
C C5 1 0.80443169 0.75221555 0.77589004 1.0
C C6 1 0.59076580 0.22557379 0.78406188 1.0
C C7 1 0.61747958 0.42897133 0.61378131 1.0
C C8 1 0.98593154 0.02587565 0.69971126 1.0
C C9 1 0.79192533 0.41896570 0.04549389 1.0
C C10 1 0.34030821 0.78558131 0.92553275 1.0
C C11 1 0.94773860 0.98055600 0.44587011 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.17532616,
0.94843336,
0.85825299
],
[
0.65255731,
0.39805748,
0.91666196
],
[
0.2589237,
0.68479873,
0.53176368
],
[
0.21102365,
0.1270774,
0.69567147
],
[
0.47119200000000006,
0.76125735,
0.80076656
],
[
0.2763261,
0.24778445,
0.22410996
],
[
0.58113013,
0.77442621,
0.21593812
],
[
0.57472694,
0.57102867,
0.38621869
],
[
0.26034463,
0.97412435,
0.30028874
],
[
0.32746574,
0.5810343,
0.95450611
],
[
0.62919415,
0.21441869,
0.07446725
],
[
0.52131249,
0.019444,
0.55412989
]
] |
[
[
2.381536513101988,
0,
-0.7017694529986493
],
[
-2.271735297828935,
4.574456368922049,
-1.123327850196275
],
[
0,
0,
6.35693
]
] |
[
true,
true,
true
] |
C-148252-2749-42
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47378000
_cell_length_b 3.28894000
_cell_length_c 6.08802000
_cell_angle_alpha 89.98010000
_cell_angle_beta 89.98894000
_cell_angle_gamma 67.86297000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.88152380
_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 0.66213692 1.02930215 0.44764694 1
C C1 1 0.16182807 1.02954810 0.58660349 1
C C2 1 1.16187774 0.02949470 0.94765074 1
C C3 1 0.84337946 0.66773688 0.26720259 1
C C4 1 0.48157074 0.39037684 0.26714244 1
C C5 1 0.66204293 1.02943077 0.08659040 1
C C6 1 0.98070461 0.39066006 -0.23282774 1
C C7 1 0.34249474 0.66802922 0.76724704 1
| -154.333489 | 139 | 139 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30663962
_cell_length_b 4.30663962
_cell_length_c 2.47378000
_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 45.88155591
_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 0.31949519 0.31949519 0.50000000 1.0
C C1 1 0.68050481 0.68050481 0.50000000 1.0
C C2 1 0.81949519 0.18050481 0.00000000 1.0
C C3 1 0.68050481 0.31949519 0.50000000 1.0
C C4 1 0.81949519 0.81949519 0.00000000 1.0
C C5 1 0.18050481 0.18050481 0.00000000 1.0
C C6 1 0.31949519 0.68050481 0.50000000 1.0
C C7 1 0.18050481 0.81949519 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.66213692,
0.029302149999999916,
0.44764694
],
[
0.16182807,
0.029548099999999966,
0.58660349
],
[
0.16187774,
0.0294947,
0.94765074
],
[
0.84337946,
0.66773688,
0.26720259
],
[
0.48157074,
0.39037684,
0.26714244
],
[
0.66204293,
0.02943077000000005,
0.0865904
],
[
0.98070461,
0.39066006,
0.7671722599999999
],
[
0.34249474,
0.66802922,
0.76724704
]
] |
[
[
2.4737799539111296,
0,
0.0004775221990622923
],
[
1.239348026181495,
3.0464965925983623,
0.0011423163318550298
],
[
0,
0,
6.08802
]
] |
[
true,
true,
true
] |
C-40089-3949-22
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24840000
_cell_length_b 3.64028000
_cell_length_c 3.30104000
_cell_angle_alpha 86.50706000
_cell_angle_beta 101.66608000
_cell_angle_gamma 118.52963000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.88832651
_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 0.08125696 0.59674416 0.19273528 1
C C1 1 0.58200559 1.03792299 0.69108694 1
C C2 1 0.58169133 0.65728681 0.69139268 1
C C3 1 0.27424503 0.38331211 0.38530751 1
C C4 1 0.27478085 1.00318412 0.38537773 1
C C5 1 0.77519785 0.44434161 0.88379335 1
| -154.143476 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30104000
_cell_length_b 3.64028000
_cell_length_c 4.06541714
_cell_angle_alpha 113.34804964
_cell_angle_beta 99.01856634
_cell_angle_gamma 93.49294000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.88832651
_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 0.15447097 0.07682828 0.65302956 1.0
C C1 1 0.65282262 0.13639808 0.15377818 1.0
C C2 1 0.65312836 0.51672000 0.15346393 1.0
C C3 1 0.34687164 0.48328000 0.84653607 1.0
C C4 1 0.34717738 0.86360192 0.84622182 1.0
C C5 1 0.84552903 0.92317172 0.34697044 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.08125696,
0.59674416,
0.19273528
],
[
0.58200559,
0.03792298999999999,
0.69108694
],
[
0.58169133,
0.65728681,
0.69139268
],
[
0.27424503,
0.38331211,
0.38530751
],
[
0.27478085,
0.0031841200000000125,
0.38537773
],
[
0.77519785,
0.44434161,
0.88379335
]
] |
[
[
4.160639493854792,
0,
-0.8590585324503447
],
[
-1.7295262075130435,
3.195495035385243,
0.22178605626552744
],
[
0,
0,
3.30104
]
] |
[
true,
true,
true
] |
C-13694-2590-56
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43058000
_cell_length_b 4.79974000
_cell_length_c 5.89136000
_cell_angle_alpha 103.19396000
_cell_angle_beta 74.33778000
_cell_angle_gamma 70.30028000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.31278847
_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 0.73845659 -0.03615955 0.03400321 1
C C1 1 0.73983593 0.29622291 0.69963500 1
C C2 1 0.23946908 0.71282634 0.28344069 1
C C3 1 0.23864716 0.21361055 0.78396590 1
C C4 1 1.23963970 0.04668800 -0.04993612 1
C C5 1 -0.26087246 0.46287884 0.53333373 1
C C6 1 0.24066452 0.54543744 0.44922897 1
C C7 1 0.74005007 0.79608228 0.19952523 1
| -154.457246 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42406753
_cell_length_b 2.43058000
_cell_length_c 3.20446830
_cell_angle_alpha 97.09477042
_cell_angle_beta 108.52276227
_cell_angle_gamma 119.90139916
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C2
_cell_volume 14.57819712
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33248177 0.16599316 0.99937300 1.0
C C1 1 0.66751822 0.83400684 0.00062700 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.73845659,
0.96384045,
0.03400321
],
[
0.73983593,
0.29622291,
0.699635
],
[
0.23946908,
0.71282634,
0.28344069
],
[
0.23864716,
0.21361055,
0.7839659
],
[
0.2396396999999999,
0.046688,
0.95006388
],
[
0.73912754,
0.46287884,
0.53333373
],
[
0.24066452,
0.54543744,
0.44922897
],
[
0.74005007,
0.79608228,
0.19952523
]
] |
[
[
2.3403324846596916,
0,
0.6561729936888554
],
[
1.9874994394473262,
4.22932137204804,
-1.0955321892734404
],
[
0,
0,
5.89136
]
] |
[
true,
true,
true
] |
C-126187-3348-35
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44138000
_cell_length_b 4.61492000
_cell_length_c 6.33230000
_cell_angle_alpha 93.93759000
_cell_angle_beta 90.50940000
_cell_angle_gamma 105.30357000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 68.62527831
_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 0.22553405 0.56055431 0.32158699 1
C C1 1 0.12442657 0.35123528 0.50227876 1
C C2 1 1.19825426 0.47273098 0.10654761 1
C C3 1 0.29985989 0.68191562 0.92450711 1
C C4 1 0.66768575 0.43177988 0.62317939 1
C C5 1 0.95787541 0.02403256 0.43329611 1
C C6 1 0.03872831 0.15505688 0.02676552 1
C C7 1 0.38370235 0.87845362 0.39816792 1
C C8 1 0.75753683 0.60188082 0.80326445 1
C C9 1 0.46477987 1.00970454 0.99080763 1
| -154.072658 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44138000
_cell_length_b 4.61492000
_cell_length_c 6.33230000
_cell_angle_alpha 93.93759000
_cell_angle_beta 90.50940000
_cell_angle_gamma 105.30357000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 68.62527831
_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 0.01363990 0.54391166 0.10751969 1.0
C C1 1 0.91253242 0.33459263 0.28821146 1.0
C C2 1 0.98636010 0.45608834 0.89248031 1.0
C C3 1 0.08746758 0.66540737 0.71178854 1.0
C C4 1 0.45579159 0.41513723 0.40911209 1.0
C C5 1 0.74598125 0.00738992 0.21922881 1.0
C C6 1 0.82683416 0.13841423 0.81269822 1.0
C C7 1 0.17316584 0.86158577 0.18730178 1.0
C C8 1 0.54420841 0.58486277 0.59088791 1.0
C C9 1 0.25401875 0.99261008 0.78077119 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.22553405,
0.56055431,
0.32158699
],
[
0.12442657,
0.35123528,
0.50227876
],
[
0.1982542599999999,
0.47273098,
0.10654761
],
[
0.29985989,
0.68191562,
0.92450711
],
[
0.66768575,
0.43177988,
0.62317939
],
[
0.95787541,
0.02403256,
0.43329611
],
[
0.03872831,
0.15505688,
0.02676552
],
[
0.38370235,
0.87845362,
0.39816792
],
[
0.75753683,
0.60188082,
0.80326445
],
[
0.46477987,
0.009704539999999984,
0.99080763
]
] |
[
[
2.4412835115916325,
0,
-0.021705308816701366
],
[
-1.2208961010585582,
4.43919700625676,
-0.31690575327852494
],
[
0,
0,
6.3323
]
] |
[
true,
true,
true
] |
C-170340-7457-42
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42947000
_cell_length_b 5.77943000
_cell_length_c 6.21516000
_cell_angle_alpha 121.86016000
_cell_angle_beta 89.43805000
_cell_angle_gamma 103.34352000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.45258912
_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 0.53174951 1.09595763 0.51717867 1
C C1 1 0.79288582 0.62671867 0.58313131 1
C C2 1 0.13083164 0.29570302 0.91716247 1
C C3 1 0.19523349 0.42733657 0.18333255 1
C C4 1 0.32673986 0.69483655 0.71700022 1
C C5 1 0.72787210 0.49495680 0.31695372 1
C C6 1 0.59771347 1.22783801 0.78337792 1
C C7 1 0.39378923 0.82675367 -0.01677512 1
C C8 1 -0.00308040 0.02746542 0.38337482 1
C C9 1 0.92924519 0.89546616 0.11718057 1
| -154.464124 | 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42894302
_cell_length_b 2.42894302
_cell_length_c 8.39335195
_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 42.88453648
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.66666667 0.33333333 0.49933880 1.0
C C1 1 0.33333333 0.66666667 0.50066120 1.0
C C2 1 0.33333333 0.66666667 0.83267214 1.0
C C3 1 0.00000000 0.00000000 0.83399453 1.0
C C4 1 0.00000000 0.00000000 0.16600547 1.0
C C5 1 0.66666667 0.33333333 0.16732786 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.53174951,
0.09595763000000002,
0.51717867
],
[
0.79288582,
0.62671867,
0.58313131
],
[
0.13083164,
0.29570302,
0.91716247
],
[
0.19523349,
0.42733657,
0.18333255
],
[
0.32673986,
0.69483655,
0.71700022
],
[
0.7278721,
0.4949568,
0.31695372
],
[
0.59771347,
0.22783800999999992,
0.78337792
],
[
0.39378923,
0.82675367,
0.98322488
],
[
0.9969196,
0.02746542,
0.38337482
],
[
0.92924519,
0.89546616,
0.11718057
]
] |
[
[
2.429353150152529,
0,
0.02382756269498271
],
[
-1.3039707908097427,
4.7323298181793145,
-3.050659894774564
],
[
0,
0,
6.21516
]
] |
[
true,
true,
true
] |
C-172933-8739-44
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42982000
_cell_length_b 2.42993000
_cell_length_c 8.41657000
_cell_angle_alpha 88.80818000
_cell_angle_beta 90.31236000
_cell_angle_gamma 59.98902000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.01488529
_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 0.18390490 0.28483031 0.79595679 1
C C1 1 0.79974384 -0.02422789 0.46524580 1
C C2 1 0.05580917 0.31133496 0.13573999 1
C C3 1 0.46581429 0.64251501 0.46415252 1
C C4 1 0.38891692 0.64483304 0.13667145 1
C C5 1 0.85099068 0.95138347 0.79504665 1
| -154.456278 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42947172
_cell_length_b 2.42982000
_cell_length_c 8.41657000
_cell_angle_alpha 89.68764000
_cell_angle_beta 91.50453499
_cell_angle_gamma 119.99226323
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.01488529
_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 0.28483031 0.46873521 0.20404321 1.0
C C1 1 0.97577211 0.77551595 0.53475420 1.0
C C2 1 0.31133496 0.36714413 0.86426001 1.0
C C3 1 0.64251501 0.10832930 0.53584748 1.0
C C4 1 0.64483304 0.03374996 0.86332855 1.0
C C5 1 0.95138347 0.80237415 0.20495335 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.1839049,
0.28483031,
0.79595679
],
[
0.79974384,
0.97577211,
0.4652458
],
[
0.05580917,
0.31133496,
0.13573999
],
[
0.46581429,
0.64251501,
0.46415252
],
[
0.38891692,
0.64483304,
0.13667145
],
[
0.85099068,
0.95138347,
0.79504665
]
] |
[
[
2.429783891570916,
0,
-0.013246609471703459
],
[
1.2156618584294239,
2.103371479306002,
0.05054177383117041
],
[
0,
0,
8.41657
]
] |
[
true,
true,
true
] |
C-92128-7037-4
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48070000
_cell_length_b 4.21841000
_cell_length_c 3.68878000
_cell_angle_alpha 75.18950000
_cell_angle_beta 70.34261000
_cell_angle_gamma 90.01249000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98633190
_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 0.64533381 1.03219751 0.70687661 1
C C1 1 0.22353348 0.90120707 0.55018545 1
C C2 1 0.44870303 0.10795301 0.10443244 1
C C3 1 0.19187848 0.53614749 0.62053605 1
C C4 1 0.96758598 0.32973047 1.06626919 1
C C5 1 0.77015393 0.40508256 0.46385215 1
| -154.309994 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94760309
_cell_length_b 2.48070000
_cell_length_c 4.21841000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.75474523
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.97266719
_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 0.06241006 0.50000000 0.18644253 1.0
C C1 1 0.98406448 0.00000000 0.31743297 1.0
C C2 1 0.76118798 0.00000000 0.11068703 1.0
C C3 1 0.01593552 0.00000000 0.68256703 1.0
C C4 1 0.73881202 0.50000000 0.88931297 1.0
C C5 1 0.93758994 0.50000000 0.81355747 1.0
C C6 1 0.56241006 0.00000000 0.18644253 1.0
C C7 1 0.48406448 0.50000000 0.31743297 1.0
C C8 1 0.26118798 0.50000000 0.11068703 1.0
C C9 1 0.51593552 0.50000000 0.68256703 1.0
C C10 1 0.23881202 0.00000000 0.88931297 1.0
C C11 1 0.43758994 0.00000000 0.81355747 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.64533381,
0.03219751000000004,
0.70687661
],
[
0.22353348,
0.90120707,
0.55018545
],
[
0.44870303,
0.10795301,
0.10443244
],
[
0.19187848,
0.53614749,
0.62053605
],
[
0.96758598,
0.32973047,
0.06626919000000009
],
[
0.77015393,
0.40508256,
0.46385215
]
] |
[
[
2.3361272277894516,
0,
0.834495096199356
],
[
-0.38616728134035755,
4.059935799282185,
1.0783223379996936
],
[
0,
0,
3.68878
]
] |
[
true,
true,
true
] |
C-40138-885-49
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22477000
_cell_length_b 3.87331000
_cell_length_c 4.56481000
_cell_angle_alpha 84.72293000
_cell_angle_beta 102.18808000
_cell_angle_gamma 93.23530000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.65206626
_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 0.96368200 0.14244866 0.10536402 1
C C1 1 0.36461444 0.74620331 0.21413636 1
C C2 1 -0.25376192 0.36203415 0.45894809 1
C C3 1 0.72196009 0.38540141 -0.03143438 1
C C4 1 0.17499837 0.93089426 0.65992140 1
C C5 1 0.59628184 0.51865812 1.18443252 1
C C6 1 0.37622320 0.73427266 0.53684034 1
C C7 1 0.16312649 0.94341692 -0.01843058 1
C C8 1 0.61580946 0.48802333 0.67501608 1
C C9 1 0.97664063 1.13321698 0.42885615 1
| -154.17302 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87331000
_cell_length_b 4.22477000
_cell_length_c 4.56481000
_cell_angle_alpha 77.81192000
_cell_angle_beta 84.72293000
_cell_angle_gamma 86.76470000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.65206626
_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 0.70408800 0.70627060 0.78426184 1.0
C C1 1 0.30784265 0.30533816 0.89303418 1.0
C C2 1 0.92367349 0.92371452 0.13784591 1.0
C C3 1 0.94704075 0.94799251 0.64746344 1.0
C C4 1 0.49253360 0.49495423 0.33881922 1.0
C C5 1 0.07632651 0.07628548 0.86215409 1.0
C C6 1 0.29591200 0.29372940 0.21573816 1.0
C C7 1 0.50746640 0.50504577 0.66118078 1.0
C C8 1 0.05295925 0.05200749 0.35253656 1.0
C C9 1 0.69215735 0.69466184 0.10696582 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.963682,
0.14244866,
0.10536402
],
[
0.36461444,
0.74620331,
0.21413636
],
[
0.74623808,
0.36203415,
0.45894809
],
[
0.72196009,
0.38540141,
0.96856562
],
[
0.17499837,
0.93089426,
0.6599214
],
[
0.59628184,
0.51865812,
0.1844325200000001
],
[
0.3762232,
0.73427266,
0.53684034
],
[
0.16312649,
0.94341692,
0.98156942
],
[
0.61580946,
0.48802333,
0.67501608
],
[
0.97664063,
0.13321698000000004,
0.42885615
]
] |
[
[
4.129542999070389,
0,
-0.8919395560960072
],
[
-0.1466939424945905,
3.854102602089797,
0.35623640451257993
],
[
0,
0,
4.56481
]
] |
[
true,
true,
true
] |
C-57115-1468-17
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46288000
_cell_length_b 4.24784000
_cell_length_c 4.24871000
_cell_angle_alpha 100.42320000
_cell_angle_beta 89.99759000
_cell_angle_gamma 90.00043000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.71616959
_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 0.15958265 0.12187355 0.39736056 1
C C1 1 0.65951545 0.28555992 0.56124377 1
C C2 1 -0.20962555 0.28367677 -0.07446353 1
C C3 1 0.40961853 0.77223207 0.91069081 1
C C4 1 1.03213752 0.75830448 0.39936053 1
C C5 1 0.53215642 0.64965576 0.55895746 1
C C6 1 0.29037697 0.12421199 0.03306939 1
C C7 1 0.90965130 0.63612637 0.04756172 1
| -154.235108 | 20 | 20 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43740240
_cell_length_b 6.52886038
_cell_length_c 2.46288000
_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 87.43234115
_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 0.91805839 0.00000000 0.50000000 1.0
C C1 1 0.08194161 0.00000000 0.00000000 1.0
C C2 1 0.26304796 0.81681366 0.86920820 1.0
C C3 1 0.50000000 0.06851414 0.25000000 1.0
C C4 1 0.23695204 0.31681366 0.63079180 1.0
C C5 1 0.26304796 0.18318634 0.13079180 1.0
C C6 1 0.73695204 0.18318634 0.36920820 1.0
C C7 1 0.00000000 0.43148586 0.75000000 1.0
C C8 1 0.41805840 0.50000000 0.50000000 1.0
C C9 1 0.58194161 0.50000000 0.00000000 1.0
C C10 1 0.76304796 0.31681366 0.86920820 1.0
C C11 1 0.00000000 0.56851414 0.25000000 1.0
C C12 1 0.73695204 0.81681366 0.63079180 1.0
C C13 1 0.76304796 0.68318634 0.13079180 1.0
C C14 1 0.23695204 0.68318634 0.36920820 1.0
C C15 1 0.50000000 0.93148586 0.75000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.15958265,
0.12187355,
0.39736056
],
[
0.65951545,
0.28555992,
0.56124377
],
[
0.7903744500000001,
0.28367677,
0.92553647
],
[
0.40961853,
0.77223207,
0.91069081
],
[
0.03213752000000003,
0.75830448,
0.39936053
],
[
0.53215642,
0.64965576,
0.55895746
],
[
0.29037697,
0.12421199,
0.03306939
],
[
0.9096513,
0.63612637,
0.04756172
]
] |
[
[
2.4628799978212768,
0,
0.00010359472981607045
],
[
4.456424331845373e-7,
4.177743397532816,
-0.7685081456762611
],
[
0,
0,
4.24871
]
] |
[
true,
true,
true
] |
C-53810-7621-4
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45711000
_cell_length_b 3.39262000
_cell_length_c 5.33105000
_cell_angle_alpha 97.63709000
_cell_angle_beta 89.99188000
_cell_angle_gamma 69.17331000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.11380930
_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 0.48919530 0.02028702 0.18449609 1
C C1 1 0.05872446 -0.11760761 0.50540738 1
C C2 1 0.52389769 0.96018351 0.90850576 1
C C3 1 0.89027743 0.22015053 0.31255672 1
C C4 1 1.03251588 0.94268594 0.78170005 1
C C5 1 0.65773964 0.68081641 0.37835930 1
| -154.142011 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34205079
_cell_length_b 2.45711000
_cell_length_c 5.33105000
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.17748501
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.22968936
_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 0.21581726 0.50000000 0.16045564 1.0
C C1 1 0.78418274 0.50000000 0.83954436 1.0
C C2 1 0.74586902 0.00000000 0.43644597 1.0
C C3 1 0.11588551 0.00000000 0.03239501 1.0
C C4 1 0.75413098 0.50000000 0.56355403 1.0
C C5 1 0.88411449 0.00000000 0.96760499 1.0
C C6 1 0.71581727 0.00000000 0.16045564 1.0
C C7 1 0.28418274 0.00000000 0.83954436 1.0
C C8 1 0.24586902 0.50000000 0.43644597 1.0
C C9 1 0.61588551 0.50000000 0.03239501 1.0
C C10 1 0.25413098 0.00000000 0.56355403 1.0
C C11 1 0.38411449 0.50000000 0.96760499 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.4891953,
0.02028702,
0.18449609
],
[
0.05872446,
0.88239239,
0.50540738
],
[
0.52389769,
0.96018351,
0.90850576
],
[
0.89027743,
0.22015053,
0.31255672
],
[
0.03251588000000005,
0.94268594,
0.78170005
],
[
0.65773964,
0.68081641,
0.3783593
]
] |
[
[
2.4571099753247596,
0,
0.00034822343465430847
],
[
1.206284140690702,
3.138704039397954,
-0.45087247574570405
],
[
0,
0,
5.33105
]
] |
[
true,
true,
true
] |
C-80191-3962-17
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48649000
_cell_length_b 5.31213000
_cell_length_c 4.76214000
_cell_angle_alpha 87.89039000
_cell_angle_beta 121.52350000
_cell_angle_gamma 117.88354000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.55684627
_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 0.53331717 0.39173077 0.07551825 1
C C1 1 0.09929232 0.92481805 0.10768224 1
C C2 1 0.79431571 0.69452426 0.53391133 1
C C3 1 1.07412571 0.69954585 0.30858415 1
C C4 1 0.37904289 0.92995638 0.88231435 1
C C5 1 0.45585871 0.34746808 0.54198086 1
C C6 1 0.64008420 0.23290970 0.34080625 1
C C7 1 0.71780608 0.27724581 0.87442478 1
| -154.365919 | 10 | 10 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05937236
_cell_length_b 2.48649000
_cell_length_c 4.69539230
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.00244424
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.55686337
_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 0.13264400 0.00000000 0.92058946 1.0
C C1 1 0.10048001 0.00000000 0.38750219 1.0
C C2 1 0.67425092 0.50000000 0.61779597 1.0
C C3 1 0.89951999 0.00000000 0.61249781 1.0
C C4 1 0.32574908 0.50000000 0.38220403 1.0
C C5 1 0.66618139 0.50000000 0.96485215 1.0
C C6 1 0.86735600 0.00000000 0.07941054 1.0
C C7 1 0.33381861 0.50000000 0.03514785 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.53331717,
0.39173077,
0.07551825
],
[
0.09929232,
0.92481805,
0.10768224
],
[
0.79431571,
0.69452426,
0.53391133
],
[
0.0741257099999999,
0.69954585,
0.30858415
],
[
0.37904289,
0.92995638,
0.88231435
],
[
0.45585871,
0.34746808,
0.54198086
],
[
0.6400842,
0.2329097,
0.34080625
],
[
0.71780608,
0.27724581,
0.87442478
]
] |
[
[
2.1195481991347402,
0,
-1.3000569032333467
],
[
-2.794511950541991,
4.513445430183413,
0.1955465262653857
],
[
0,
0,
4.76214
]
] |
[
true,
true,
true
] |
C-193948-359-34
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51831000
_cell_length_b 3.51694000
_cell_length_c 3.32038000
_cell_angle_alpha 90.00289000
_cell_angle_beta 90.00990000
_cell_angle_gamma 59.96060000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.56681003
_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 1.21406442 0.65677282 0.73546844 1
C C1 1 0.67831847 0.42488925 0.56989896 1
C C2 1 0.67846009 0.12093074 0.23540571 1
C C3 1 0.21417365 0.35288744 0.06993474 1
C C4 1 0.91046538 0.65675347 0.40306694 1
C C5 1 -0.01802711 0.12103239 0.90306521 1
| -154.411303 | 179 | 179 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51692007
_cell_length_b 3.51692007
_cell_length_c 3.32038000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.56668733
_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 0.53578643 0.76789321 0.91666667 1.0
C C1 1 0.76789322 0.53578643 0.75000000 1.0
C C2 1 0.46421357 0.23210679 0.41666667 1.0
C C3 1 0.23210678 0.46421357 0.25000000 1.0
C C4 1 0.23210679 0.76789322 0.58333333 1.0
C C5 1 0.76789321 0.23210678 0.08333333 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.21406441999999992,
0.65677282,
0.73546844
],
[
0.67831847,
0.42488925,
0.56989896
],
[
0.67846009,
0.12093074,
0.23540571
],
[
0.21417365,
0.35288744,
0.06993474
],
[
0.91046538,
0.65675347,
0.40306694
],
[
0.98197289,
0.12103239,
0.90306521
]
] |
[
[
3.5183099474794544,
0,
-0.0006079203236725508
],
[
1.7605640257566468,
3.0445494319098745,
-0.0001773945076237455
],
[
0,
0,
3.32038
]
] |
[
true,
true,
true
] |
C-170908-5383-54
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50374000
_cell_length_b 6.72780000
_cell_length_c 6.60733000
_cell_angle_alpha 120.15164000
_cell_angle_beta 79.08182000
_cell_angle_gamma 89.99908000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 93.90210840
_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 0.59570443 0.27581905 0.15212040 1
C C1 1 0.82171143 0.97869667 0.69214628 1
C C2 1 0.22012044 0.79902088 0.89424238 1
C C3 1 0.97491397 0.09893827 0.38465939 1
C C4 1 0.35276677 0.63698783 0.63602371 1
C C5 1 0.55125893 1.07992892 0.23241450 1
C C6 1 0.05259584 0.65109101 0.23139800 1
C C7 1 0.30430190 0.88132556 0.72672237 1
C C8 1 0.90376634 0.50702608 0.53307790 1
C C9 1 -0.13158999 0.33032830 0.60458552 1
C C10 1 0.95256082 0.90751708 0.43566725 1
C C11 1 0.65312668 0.82836612 0.02781499 1
C C12 1 0.62817278 0.62996006 0.07957991 1
C C13 1 0.72088647 0.21907513 0.89329900 1
C C14 1 1.03697262 0.42990672 0.26929795 1
C C15 1 0.74410029 0.39473063 0.84684615 1
| -154.110475 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.97545701
_cell_length_b 2.50374000
_cell_length_c 6.72780000
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.76733781
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C32
_cell_volume 187.80421717
_cell_formula_units_Z 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.90429557 0.50000000 0.27581905 1.0
C C1 1 0.17430851 0.00000000 0.97869667 1.0
C C2 1 0.77535656 0.00000000 0.79902088 1.0
C C3 1 0.52056506 0.50000000 0.09893827 1.0
C C4 1 0.14624723 0.50000000 0.63698783 1.0
C C5 1 0.44444262 0.00000000 0.07992892 1.0
C C6 1 0.94393437 0.00000000 0.65109101 1.0
C C7 1 0.19159656 0.50000000 0.88132556 1.0
C C8 1 0.59477432 0.50000000 0.50702608 1.0
C C9 1 0.63052813 0.50000000 0.33032830 1.0
C C10 1 0.04606900 0.00000000 0.90751708 1.0
C C11 1 0.84214287 0.50000000 0.82836612 1.0
C C12 1 0.86802533 0.50000000 0.62996006 1.0
C C13 1 0.77488487 0.50000000 0.21907513 1.0
C C14 1 0.96288435 0.00000000 0.42990672 1.0
C C15 1 0.75165845 0.50000000 0.39473063 1.0
C C16 1 0.40429557 0.00000000 0.27581905 1.0
C C17 1 0.67430851 0.50000000 0.97869667 1.0
C C18 1 0.27535656 0.50000000 0.79902088 1.0
C C19 1 0.02056506 0.00000000 0.09893827 1.0
C C20 1 0.64624723 0.00000000 0.63698783 1.0
C C21 1 0.94444262 0.50000000 0.07992892 1.0
C C22 1 0.44393437 0.50000000 0.65109101 1.0
C C23 1 0.69159656 0.00000000 0.88132556 1.0
C C24 1 0.09477432 0.00000000 0.50702608 1.0
C C25 1 0.13052813 0.00000000 0.33032830 1.0
C C26 1 0.54606900 0.50000000 0.90751708 1.0
C C27 1 0.34214287 0.00000000 0.82836612 1.0
C C28 1 0.36802533 0.00000000 0.62996006 1.0
C C29 1 0.27488487 0.00000000 0.21907513 1.0
C C30 1 0.46288435 0.50000000 0.42990672 1.0
C C31 1 0.25165845 0.00000000 0.39473063 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 |
[
[
0.59570443,
0.27581905,
0.1521204
],
[
0.82171143,
0.97869667,
0.69214628
],
[
0.22012044,
0.79902088,
0.89424238
],
[
0.97491397,
0.09893827,
0.38465939
],
[
0.35276677,
0.63698783,
0.63602371
],
[
0.55125893,
0.07992891999999996,
0.2324145
],
[
0.05259584,
0.65109101,
0.231398
],
[
0.3043019,
0.88132556,
0.72672237
],
[
0.90376634,
0.50702608,
0.5330779
],
[
0.8684100100000001,
0.3303283,
0.60458552
],
[
0.95256082,
0.90751708,
0.43566725
],
[
0.65312668,
0.82836612,
0.02781499
],
[
0.62817278,
0.62996006,
0.07957991
],
[
0.72088647,
0.21907513,
0.893299
],
[
0.03697262000000001,
0.42990672,
0.26929795
],
[
0.74410029,
0.39473063,
0.84684615
]
] |
[
[
2.4584189587986254,
0,
0.4742259067358951
],
[
0.6519743680960987,
5.7808732761531925,
-3.3793085725342613
],
[
0,
0,
6.60733
]
] |
[
true,
true,
true
] |
C-152589-5332-25
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48471000
_cell_length_b 5.48679000
_cell_length_c 4.59927000
_cell_angle_alpha 69.48092000
_cell_angle_beta 105.66378000
_cell_angle_gamma 89.97879000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.22856582
_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 0.38677624 0.63707480 1.01224309 1
C C1 1 0.41300443 0.35167451 0.06110070 1
C C2 1 1.12865379 0.39688845 0.49429227 1
C C3 1 0.29769923 0.20742811 0.83060586 1
C C4 1 0.57889827 0.57176230 0.39546950 1
C C5 1 0.03912850 0.96880394 0.31232220 1
C C6 1 0.84825069 0.03318533 -0.07005603 1
C C7 1 1.01541409 0.25334306 0.26381818 1
C C8 1 -0.19533789 0.78498774 -0.15215295 1
C C9 1 0.62104524 0.82113685 0.47676469 1
| -154.383126 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85693037
_cell_length_b 2.48471000
_cell_length_c 5.48679000
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.35482487
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 112.45713934
_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 0.82617613 0.00000000 0.83413543 1.0
C C1 1 0.80174733 0.00000000 0.54873514 1.0
C C2 1 0.58515154 0.50000000 0.59394908 1.0
C C3 1 0.41484846 0.50000000 0.40605092 1.0
C C4 1 0.63456292 0.00000000 0.76882293 1.0
C C5 1 0.67382387 0.50000000 0.16586457 1.0
C C6 1 0.36543708 0.00000000 0.23117707 1.0
C C7 1 0.69825267 0.50000000 0.45126486 1.0
C C8 1 0.40837415 0.00000000 0.98204837 1.0
C C9 1 0.59162585 0.00000000 0.01795163 1.0
C C10 1 0.32617613 0.50000000 0.83413543 1.0
C C11 1 0.30174733 0.50000000 0.54873514 1.0
C C12 1 0.08515154 0.00000000 0.59394908 1.0
C C13 1 0.91484846 0.00000000 0.40605092 1.0
C C14 1 0.13456292 0.50000000 0.76882293 1.0
C C15 1 0.17382387 0.00000000 0.16586457 1.0
C C16 1 0.86543708 0.50000000 0.23117707 1.0
C C17 1 0.19825267 0.00000000 0.45126486 1.0
C C18 1 0.90837415 0.50000000 0.98204837 1.0
C C19 1 0.09162585 0.50000000 0.01795163 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.38677624,
0.6370748,
0.012243089999999901
],
[
0.41300443,
0.35167451,
0.0611007
],
[
0.12865379,
0.39688845,
0.49429227
],
[
0.29769923,
0.20742811,
0.83060586
],
[
0.57889827,
0.5717623,
0.3954695
],
[
0.0391285,
0.96880394,
0.3123222
],
[
0.84825069,
0.03318533,
0.92994397
],
[
0.015414089999999936,
0.25334306,
0.26381818
],
[
0.80466211,
0.78498774,
0.8478470499999999
],
[
0.62104524,
0.82113685,
0.47676469
]
] |
[
[
2.392434371504428,
0,
-0.6708513711279241
],
[
0.5413922155801515,
5.1100843353818854,
1.9232256909405858
],
[
0,
0,
4.59927
]
] |
[
true,
true,
true
] |
C-170892-2455-42
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51055000
_cell_length_b 4.29737000
_cell_length_c 6.39776000
_cell_angle_alpha 81.31823000
_cell_angle_beta 86.62731000
_cell_angle_gamma 92.99404000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.98411429
_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 0.73197732 0.37418824 0.65847003 1
C C1 1 0.67935071 1.02328758 0.34674214 1
C C2 1 0.70417238 0.05481846 0.58480955 1
C C3 1 0.21190209 0.16965891 0.22985208 1
C C4 1 0.25543252 0.56644600 0.58664686 1
C C5 1 0.63269438 0.62509242 -0.01218053 1
C C6 1 0.69741373 0.31722277 0.89963879 1
C C7 1 0.42853734 0.51272616 0.21077901 1
C C8 1 0.15473939 0.81714629 0.91726142 1
C C9 1 0.18769014 0.13735518 0.99040702 1
C C10 1 0.46316436 0.68080362 0.36367388 1
C C11 1 0.19445275 0.87417187 0.67529936 1
| -154.215658 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51055000
_cell_length_b 4.29737000
_cell_length_c 6.39776000
_cell_angle_alpha 98.68177000
_cell_angle_beta 93.37269000
_cell_angle_gamma 92.99404000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.98411429
_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 0.21138104 0.22147902 0.37060431 1.0
C C1 1 0.26400764 0.57237968 0.05887641 1.0
C C2 1 0.23918597 0.54084880 0.29694383 1.0
C C3 1 0.73599236 0.42762032 0.94112359 1.0
C C4 1 0.68792584 0.02922126 0.29878114 1.0
C C5 1 0.31207416 0.97077874 0.70121886 1.0
C C6 1 0.24594462 0.27844450 0.61177306 1.0
C C7 1 0.51482102 0.08294110 0.92291328 1.0
C C8 1 0.78861896 0.77852098 0.62939569 1.0
C C9 1 0.76081403 0.45915120 0.70305617 1.0
C C10 1 0.48517898 0.91705890 0.07708672 1.0
C C11 1 0.75405538 0.72155550 0.38822694 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.73197732,
0.37418824,
0.65847003
],
[
0.67935071,
0.023287580000000085,
0.34674214
],
[
0.70417238,
0.05481846,
0.58480955
],
[
0.21190209,
0.16965891,
0.22985208
],
[
0.25543252,
0.566446,
0.58664686
],
[
0.63269438,
0.62509242,
0.98781947
],
[
0.69741373,
0.31722277,
0.89963879
],
[
0.42853734,
0.51272616,
0.21077901
],
[
0.15473939,
0.81714629,
0.91726142
],
[
0.18769014,
0.13735518,
0.99040702
],
[
0.46316436,
0.68080362,
0.36367388
],
[
0.19445275,
0.87417187,
0.67529936
]
] |
[
[
2.506201684403831,
0,
0.1476970534282905
],
[
-0.26307795646577625,
4.239976817239452,
0.6486721012913985
],
[
0,
0,
6.39776
]
] |
[
true,
true,
true
] |
C-189726-6424-3
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42658000
_cell_length_b 4.22805000
_cell_length_c 4.22975000
_cell_angle_alpha 93.42835000
_cell_angle_beta 89.92375000
_cell_angle_gamma 89.88849000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.31818202
_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 0.42108714 0.18655847 0.81756739 1
C C1 1 0.42181796 0.53660347 -0.12110420 1
C C2 1 0.92174745 0.67949330 0.73587302 1
C C3 1 0.42243915 0.59819983 0.22886684 1
C C4 1 0.92222616 0.61867455 0.38609203 1
C C5 1 -0.07864337 0.02937767 0.79672302 1
| -154.298784 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79899158
_cell_length_b 6.15679140
_cell_length_c 2.42658000
_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 86.63662619
_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 0.29468451 0.78426232 0.25000000 1.0
C C1 1 0.50000000 0.92862061 0.25000000 1.0
C C2 1 0.50000000 0.07137939 0.75000000 1.0
C C3 1 0.20531549 0.28426232 0.25000000 1.0
C C4 1 0.29468451 0.21573768 0.75000000 1.0
C C5 1 0.20531549 0.71573768 0.75000000 1.0
C C6 1 0.79468451 0.28426232 0.25000000 1.0
C C7 1 0.00000000 0.42862061 0.25000000 1.0
C C8 1 0.00000000 0.57137939 0.75000000 1.0
C C9 1 0.70531549 0.78426232 0.25000000 1.0
C C10 1 0.79468451 0.71573768 0.75000000 1.0
C C11 1 0.70531549 0.21573768 0.75000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.42108714,
0.18655847,
0.81756739
],
[
0.42181796,
0.53660347,
0.8788958
],
[
0.92174745,
0.6794933,
0.73587302
],
[
0.42243915,
0.59819983,
0.22886684
],
[
0.92222616,
0.61867455,
0.38609203
],
[
0.92135663,
0.02937767,
0.79672302
]
] |
[
[
2.4265778511852063,
0,
0.003229324602208315
],
[
0.008565184685479411,
4.220474625091087,
-0.2528386423661408
],
[
0,
0,
4.22975
]
] |
[
true,
true,
true
] |
C-28236-2280-9
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42775000
_cell_length_b 3.77587000
_cell_length_c 6.06319000
_cell_angle_alpha 87.58156000
_cell_angle_beta 103.42251000
_cell_angle_gamma 126.06089000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.38710525
_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 0.89777946 0.33686141 0.66907636 1
C C1 1 0.56368349 0.44658221 0.78079772 1
C C2 1 0.56340653 0.77964698 0.11406521 1
C C3 1 0.56353395 0.11310931 0.44743242 1
C C4 1 0.89761450 0.67003748 1.00241044 1
C C5 1 -0.10253932 0.00323591 0.33567864 1
| -154.456097 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42559449
_cell_length_b 2.42775000
_cell_length_c 3.05926585
_cell_angle_alpha 93.84419860
_cell_angle_beta 106.73541420
_cell_angle_gamma 119.92459137
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C2
_cell_volume 14.46236842
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.16756496 0.83394926 0.50098770 1.0
C C1 1 0.83243504 0.16605074 0.49901230 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.89777946,
0.33686141,
0.66907636
],
[
0.56368349,
0.44658221,
0.78079772
],
[
0.56340653,
0.77964698,
0.11406521
],
[
0.56353395,
0.11310931,
0.44743242
],
[
0.8976145,
0.67003748,
0.0024104400000000137
],
[
0.89746068,
0.00323591,
0.33567864
]
] |
[
[
2.3614354151685024,
0,
-0.5635537618435026
],
[
-2.2470386724316325,
3.0302846465711464,
0.15933117162649513
],
[
0,
0,
6.06319
]
] |
[
true,
true,
true
] |
C-136223-1797-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.61043000
_cell_length_b 3.67774000
_cell_length_c 4.65041000
_cell_angle_alpha 113.30212000
_cell_angle_beta 105.46111000
_cell_angle_gamma 89.99387000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.23970800
_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 0.43178201 -0.01314017 0.44095005 1
C C1 1 0.26299867 0.32545700 0.11797996 1
C C2 1 0.26325879 0.95108127 0.11832596 1
C C3 1 0.43167226 0.61209175 0.44101872 1
C C4 1 0.14836116 0.52264662 0.88617019 1
C C5 1 0.54896822 0.41623913 0.67397092 1
| -154.09234 | 74 | 74 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.61043000
_cell_length_b 3.67774000
_cell_length_c 8.17558372
_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 78.48955115
_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 0.93738404 0.58050524 1.0
C C1 1 0.50000000 0.43738404 0.41949476 1.0
C C2 1 0.50000000 0.06261596 0.41949476 1.0
C C3 1 0.50000000 0.56261596 0.58050524 1.0
C C4 1 0.00000000 0.25000000 0.80311531 1.0
C C5 1 0.50000000 0.25000000 0.69688469 1.0
C C6 1 0.00000000 0.43738404 0.08050524 1.0
C C7 1 0.00000000 0.93738404 0.91949476 1.0
C C8 1 0.00000000 0.56261596 0.91949476 1.0
C C9 1 0.00000000 0.06261596 0.08050524 1.0
C C10 1 0.50000000 0.75000000 0.30311531 1.0
C C11 1 0.00000000 0.75000000 0.19688469 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.43178201,
0.98685983,
0.44095005
],
[
0.26299867,
0.325457,
0.11797996
],
[
0.26325879,
0.95108127,
0.11832596
],
[
0.43167226,
0.61209175,
0.44101872
],
[
0.14836116,
0.52264662,
0.88617019
],
[
0.54896822,
0.41623913,
0.67397092
]
] |
[
[
2.5159627712367496,
0,
-0.69589950326947
],
[
-0.4019909421889442,
3.353747118583257,
-1.4548384977696145
],
[
0,
0,
4.65041
]
] |
[
true,
true,
true
] |
C-106859-2905-17
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47383000
_cell_length_b 4.94545000
_cell_length_c 4.11744000
_cell_angle_alpha 89.99058000
_cell_angle_beta 89.95936000
_cell_angle_gamma 59.97090000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.61200319
_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 0.10601252 0.82728884 0.24122489 1
C C1 1 0.10606577 0.32720818 0.61619287 1
C C2 1 0.10601252 0.32728884 0.24122489 1
C C3 1 1.10606577 0.82720818 0.61619287 1
C C4 1 0.77257827 0.66057114 0.74122654 1
C C5 1 0.77275610 1.16061884 0.11619856 1
C C6 1 0.77275610 0.66061884 0.11619856 1
C C7 1 0.77257827 0.16057114 0.74122654 1
| -154.519129 | 194 | 194 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47300987
_cell_length_b 2.47300987
_cell_length_c 4.11744000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 21.80768729
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33333333 0.66666667 0.56251601 1.0
C C1 1 0.33333333 0.66666667 0.93748399 1.0
C C2 1 0.66666667 0.33333333 0.06251601 1.0
C C3 1 0.66666667 0.33333333 0.43748399 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.10601252,
0.82728884,
0.24122489
],
[
0.10606577,
0.32720818,
0.61619287
],
[
0.10601252,
0.32728884,
0.24122489
],
[
0.10606577000000006,
0.82720818,
0.61619287
],
[
0.77257827,
0.66057114,
0.74122654
],
[
0.7727561,
0.16061883999999993,
0.11619856
],
[
0.7727561,
0.66061884,
0.11619856
],
[
0.77257827,
0.16057114,
0.74122654
]
] |
[
[
2.4738293776968896,
0,
0.001754691944577022
],
[
2.4748999649460774,
4.281628802793205,
0.0008130815076797783
],
[
0,
0,
4.11744
]
] |
[
true,
true,
true
] |
C-170882-2973-16
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75687000
_cell_length_b 4.41751000
_cell_length_c 6.27448000
_cell_angle_alpha 83.84126000
_cell_angle_beta 117.87113000
_cell_angle_gamma 93.86382000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 115.85964026
_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 0.77414763 0.36457000 0.43975067 1
C C1 1 0.39445150 0.77212314 0.82087257 1
C C2 1 0.64747062 0.16231300 0.56222191 1
C C3 1 0.39441804 0.10342958 0.82136830 1
C C4 1 0.00987143 0.59502226 0.21624598 1
C C5 1 -0.08294078 0.81087033 0.30617592 1
C C6 1 0.64808735 0.83312166 0.56669765 1
C C7 1 0.27164147 0.57140775 0.95040303 1
C C8 1 0.92390926 0.32568223 0.29208908 1
C C9 1 0.27093804 0.24209412 0.95358650 1
C C10 1 0.52129790 0.63360390 0.69350261 1
C C11 1 0.77262871 0.68691013 0.44627507 1
C C12 1 0.99762623 0.07917786 0.22478787 1
C C13 1 1.14900134 1.03939250 1.07890138 1
C C14 1 0.15220115 0.71776614 0.07427956 1
C C15 1 0.52115221 0.30258359 0.69232649 1
| -154.233756 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41751000
_cell_length_b 4.75687000
_cell_length_c 5.83875002
_cell_angle_alpha 108.20002768
_cell_angle_beta 93.46222355
_cell_angle_gamma 93.86382000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 115.85964026
_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 0.16258875 0.13214850 0.31957536 1.0
C C1 1 0.57014189 0.37133047 0.93845345 1.0
C C2 1 0.96033175 0.88300025 0.19710411 1.0
C C3 1 0.90144833 0.37080128 0.93795772 1.0
C C4 1 0.39304101 0.59137699 0.54308004 1.0
C C5 1 0.60695899 0.40862301 0.45691996 1.0
C C6 1 0.63114041 0.87914124 0.19262837 1.0
C C7 1 0.36885959 0.12085876 0.80737163 1.0
C C8 1 0.12370098 0.42957172 0.46723695 1.0
C C9 1 0.03966825 0.11699975 0.80289589 1.0
C C10 1 0.42985811 0.62866953 0.06154655 1.0
C C11 1 0.48492888 0.12410518 0.31305096 1.0
C C12 1 0.87629902 0.57042828 0.53276305 1.0
C C13 1 0.83741125 0.86785150 0.68042464 1.0
C C14 1 0.51507112 0.87589482 0.68694904 1.0
C C15 1 0.09855167 0.62919872 0.06204228 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 |
[
[
0.77414763,
0.36457,
0.43975067
],
[
0.3944515,
0.77212314,
0.82087257
],
[
0.64747062,
0.162313,
0.56222191
],
[
0.39441804,
0.10342958,
0.8213683
],
[
0.00987143,
0.59502226,
0.21624598
],
[
0.91705922,
0.81087033,
0.30617592
],
[
0.64808735,
0.83312166,
0.56669765
],
[
0.27164147,
0.57140775,
0.95040303
],
[
0.92390926,
0.32568223,
0.29208908
],
[
0.27093804,
0.24209412,
0.9535865
],
[
0.5212979,
0.6336039,
0.69350261
],
[
0.77262871,
0.68691013,
0.44627507
],
[
0.99762623,
0.07917786,
0.22478787
],
[
0.1490013400000001,
0.03939249999999994,
0.07890138000000002
],
[
0.15220115,
0.71776614,
0.07427956
],
[
0.52115221,
0.30258359,
0.69232649
]
] |
[
[
4.205079248476913,
0,
-2.223762737103228
],
[
-0.0861110885496619,
4.391170007790004,
0.4739255671667551
],
[
0,
0,
6.27448
]
] |
[
true,
true,
true
] |
C-189722-5605-4
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50259000
_cell_length_b 5.06301000
_cell_length_c 7.28937000
_cell_angle_alpha 94.89178000
_cell_angle_beta 84.22492000
_cell_angle_gamma 114.48952000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 83.52846172
_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 0.37373388 0.26536609 0.84299072 1
C C1 1 0.74402585 0.95178792 0.59044412 1
C C2 1 -0.10799659 0.51825027 0.31074747 1
C C3 1 -0.03558020 0.11381234 0.41686259 1
C C4 1 0.43961804 0.04753514 0.29259685 1
C C5 1 0.61761802 0.70310622 0.07296795 1
C C6 1 0.64192449 0.78918823 0.88435773 1
C C7 1 0.49046519 0.64535696 0.58894343 1
C C8 1 0.30336944 0.45895335 0.42245018 1
C C9 1 0.34657521 0.35519775 1.05094790 1
C C10 1 0.15492838 0.76787134 0.19227167 1
C C11 1 0.76773035 0.06980848 0.78989761 1
C C12 1 0.73803946 0.28477274 0.15962116 1
C C13 1 0.52895569 0.55531446 0.76132633 1
| -154.083969 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50259000
_cell_length_b 4.62519069
_cell_length_c 7.28937000
_cell_angle_alpha 92.22941217
_cell_angle_beta 95.77508000
_cell_angle_gamma 95.00901259
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 83.52846172
_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 0.10836779 0.73463391 0.15700928 1.0
C C1 1 0.79223793 0.04821208 0.40955588 1.0
C C2 1 0.37375314 0.48174973 0.68925253 1.0
C C3 1 0.85060746 0.88618766 0.58313741 1.0
C C4 1 0.39208290 0.95246486 0.70740315 1.0
C C5 1 0.91451180 0.29689378 0.92703205 1.0
C C6 1 0.85273626 0.21081177 0.11564227 1.0
C C7 1 0.84510823 0.35464304 0.41105657 1.0
C C8 1 0.84441609 0.54104665 0.57754982 1.0
C C9 1 0.99137746 0.64480225 0.94905210 1.0
C C10 1 0.38705704 0.23212866 0.80772833 1.0
C C11 1 0.69792187 0.93019152 0.21010239 1.0
C C12 1 0.45326672 0.71522726 0.84037884 1.0
C C13 1 0.97364123 0.44468554 0.23867367 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.37373388,
0.26536609,
0.84299072
],
[
0.74402585,
0.95178792,
0.59044412
],
[
0.89200341,
0.51825027,
0.31074747
],
[
0.9644198,
0.11381234,
0.41686259
],
[
0.43961804,
0.04753514,
0.29259685
],
[
0.61761802,
0.70310622,
0.07296795
],
[
0.64192449,
0.78918823,
0.88435773
],
[
0.49046519,
0.64535696,
0.58894343
],
[
0.30336944,
0.45895335,
0.42245018
],
[
0.34657521,
0.35519775,
0.050947899999999935
],
[
0.15492838,
0.76787134,
0.19227167
],
[
0.76773035,
0.06980848,
0.78989761
],
[
0.73803946,
0.28477274,
0.15962116
],
[
0.52895569,
0.55531446,
0.76132633
]
] |
[
[
2.489888274014508,
0,
0.25181956044964826
],
[
-2.065794577815999,
4.602190890261166,
-0.43174301611392685
],
[
0,
0,
7.28937
]
] |
[
true,
true,
true
] |
C-80186-3462-26
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75362000
_cell_length_b 6.46589000
_cell_length_c 4.06323000
_cell_angle_alpha 113.48719000
_cell_angle_beta 101.84040000
_cell_angle_gamma 118.33418000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.97184015
_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 0.62755805 0.13031992 0.75381957 1
C C1 1 0.30689972 0.30929668 0.11684050 1
C C2 1 0.45150147 0.79923344 0.09505069 1
C C3 1 0.19279090 0.43377888 0.36265214 1
C C4 1 0.83943283 0.34243579 0.17894121 1
C C5 1 0.66925277 0.43403003 0.36431207 1
C C6 1 0.79181412 0.63967041 0.77490366 1
C C7 1 0.48225585 0.63910327 0.77551996 1
C C8 1 0.74122313 0.00537229 0.50794521 1
C C9 1 1.14203419 0.79892762 0.09542413 1
C C10 1 0.09470780 0.09654226 0.69130927 1
C C11 1 0.26471787 0.00457523 0.50626648 1
| -154.290292 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06323000
_cell_length_b 4.75362000
_cell_length_c 4.78235271
_cell_angle_alpha 100.25139455
_cell_angle_beta 96.13275728
_cell_angle_gamma 101.84040000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.97184015
_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 0.09202208 0.25018245 0.91051162 1.0
C C1 1 0.90797792 0.74981755 0.08948838 1.0
C C2 1 0.41970449 0.09515255 0.57942514 1.0
C C3 1 0.78664848 0.98840856 0.21397058 1.0
C C4 1 0.87901632 0.25042354 0.12262749 1.0
C C5 1 0.78523970 0.51219784 0.21422173 1.0
C C6 1 0.58028849 0.59527687 0.41986211 1.0
C C7 1 0.58029551 0.90484745 0.42057486 1.0
C C8 1 0.21335152 0.01159144 0.78602942 1.0
C C9 1 0.41971151 0.40472313 0.58013789 1.0
C C10 1 0.12098368 0.74957646 0.87737251 1.0
C C11 1 0.21476030 0.48780216 0.78577827 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.62755805,
0.13031992,
0.75381957
],
[
0.30689972,
0.30929668,
0.1168405
],
[
0.45150147,
0.79923344,
0.09505069
],
[
0.1927909,
0.43377888,
0.36265214
],
[
0.83943283,
0.34243579,
0.17894121
],
[
0.66925277,
0.43403003,
0.36431207
],
[
0.79181412,
0.63967041,
0.77490366
],
[
0.48225585,
0.63910327,
0.77551996
],
[
0.74122313,
0.00537229,
0.50794521
],
[
0.14203418999999995,
0.79892762,
0.09542413
],
[
0.0947078,
0.09654226,
0.69130927
],
[
0.26471787,
0.00457523,
0.50626648
]
] |
[
[
4.652477001969872,
0,
-0.9753772862546245
],
[
-3.6757601435396783,
4.65358911613246,
-2.5769418304413994
],
[
0,
0,
4.06323
]
] |
[
true,
true,
true
] |
C-92140-8673-23
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45792000
_cell_length_b 6.33835000
_cell_length_c 7.07335000
_cell_angle_alpha 118.03777000
_cell_angle_beta 76.72956000
_cell_angle_gamma 97.09270000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 94.65114581
_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 0.73725059 0.62933527 0.57782592 1
C C1 1 0.48342044 0.52873306 0.22135335 1
C C2 1 0.02694374 0.40117898 0.11983061 1
C C3 1 0.33032003 0.66451684 0.47097581 1
C C4 1 0.70406851 0.08476205 0.81452801 1
C C5 1 0.39758681 0.90712131 0.47051254 1
C C6 1 0.59403893 0.38975249 0.57114911 1
C C7 1 0.68360832 0.83030134 0.81508648 1
C C8 1 -0.11564422 0.04913379 0.57740035 1
C C9 1 0.12293708 0.81912729 0.92801066 1
C C10 1 0.49259297 0.79111549 0.22080158 1
C C11 1 1.04046524 0.28253219 0.57135138 1
C C12 1 0.15051659 1.20873806 -0.07261366 1
C C13 1 1.05173147 0.81689014 0.11951804 1
| -154.202296 | 5 | 5 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50913030
_cell_length_b 12.24470123
_cell_length_c 2.45792000
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.91440218
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C28
_cell_volume 189.30235240
_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 0.28988795 0.33944731 0.36344055 1.0
C C1 1 0.36752203 0.16121103 0.87314106 1.0
C C2 1 0.29072932 0.11044966 0.30358642 1.0
C C3 1 0.37849458 0.28602226 0.91240279 1.0
C C4 1 0.62696369 0.45779836 0.61534732 1.0
C C5 1 0.62150542 0.28602226 0.08759721 1.0
C C6 1 0.05364358 0.33610891 0.27374624 1.0
C C7 1 0.37303631 0.45779836 0.38465268 1.0
C C8 1 0.71011205 0.33944731 0.63655945 1.0
C C9 1 0.30458760 0.51453968 0.81736134 1.0
C C10 1 0.63247797 0.16121103 0.12685894 1.0
C C11 1 0.94635642 0.33610891 0.72625376 1.0
C C12 1 0.69541240 0.51453968 0.18263866 1.0
C C13 1 0.70927068 0.11044966 0.69641358 1.0
C C14 1 0.78988795 0.83944731 0.36344055 1.0
C C15 1 0.86752203 0.66121103 0.87314106 1.0
C C16 1 0.79072932 0.61044966 0.30358642 1.0
C C17 1 0.87849458 0.78602226 0.91240279 1.0
C C18 1 0.12696369 0.95779836 0.61534732 1.0
C C19 1 0.12150542 0.78602226 0.08759721 1.0
C C20 1 0.55364358 0.83610891 0.27374624 1.0
C C21 1 0.87303631 0.95779836 0.38465268 1.0
C C22 1 0.21011205 0.83944731 0.63655945 1.0
C C23 1 0.80458760 0.01453968 0.81736134 1.0
C C24 1 0.13247797 0.66121103 0.12685894 1.0
C C25 1 0.44635642 0.83610891 0.72625376 1.0
C C26 1 0.19541240 0.01453968 0.18263866 1.0
C C27 1 0.20927068 0.61044966 0.69641358 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.73725059,
0.62933527,
0.57782592
],
[
0.48342044,
0.52873306,
0.22135335
],
[
0.02694374,
0.40117898,
0.11983061
],
[
0.33032003,
0.66451684,
0.47097581
],
[
0.70406851,
0.08476205,
0.81452801
],
[
0.39758681,
0.90712131,
0.47051254
],
[
0.59403893,
0.38975249,
0.57114911
],
[
0.68360832,
0.83030134,
0.81508648
],
[
0.88435578,
0.04913379,
0.57740035
],
[
0.12293708,
0.81912729,
0.92801066
],
[
0.49259297,
0.79111549,
0.22080158
],
[
0.04046524000000007,
0.28253219,
0.57135138
],
[
0.15051659,
0.20873805999999995,
0.92738634
],
[
0.05173147,
0.81689014,
0.11951804
]
] |
[
[
2.3922872200317733,
0,
0.5642096979604753
],
[
-0.10143065027781642,
5.593548490914503,
-2.979363661165301
],
[
0,
0,
7.07335
]
] |
[
true,
true,
true
] |
C-141037-8469-27
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44660000
_cell_length_b 3.64381000
_cell_length_c 9.11359000
_cell_angle_alpha 106.03768000
_cell_angle_beta 66.26316000
_cell_angle_gamma 109.59495000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.12023988
_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 0.46196415 0.97285056 0.91644985 1
C C1 1 0.67422491 0.14972057 0.16704007 1
C C2 1 0.62457931 0.40956427 0.95422373 1
C C3 1 0.15995405 0.92412563 0.10149878 1
C C4 1 1.13914134 0.60692845 0.67481960 1
C C5 1 0.99941863 0.48739546 0.06326643 1
C C6 1 0.47548801 0.28841938 0.34375966 1
C C7 1 0.72057205 0.52940361 0.59446417 1
C C8 1 0.94764281 0.74756851 0.85104252 1
C C9 1 -0.10781137 0.36361566 0.42419701 1
| -154.290985 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86557265
_cell_length_b 2.44660000
_cell_length_c 8.48531279
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.09304333
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 138.24049009
_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 0.55848059 0.00000000 0.09252447 1.0
C C1 1 0.52162048 0.50000000 0.84193424 1.0
C C2 1 0.25795050 0.50000000 0.05475058 1.0
C C3 1 0.94151941 0.50000000 0.90747553 1.0
C C4 1 0.49633466 0.50000000 0.33415471 1.0
C C5 1 0.74204950 0.50000000 0.94524942 1.0
C C6 1 0.50366534 0.50000000 0.66584529 1.0
C C7 1 0.49774995 0.00000000 0.41451014 1.0
C C8 1 0.47837952 0.50000000 0.15806576 1.0
C C9 1 0.50225005 0.00000000 0.58548986 1.0
C C10 1 0.05848059 0.50000000 0.09252447 1.0
C C11 1 0.02162048 0.00000000 0.84193424 1.0
C C12 1 0.75795050 0.00000000 0.05475058 1.0
C C13 1 0.44151941 0.00000000 0.90747553 1.0
C C14 1 0.99633466 0.00000000 0.33415471 1.0
C C15 1 0.24204950 0.00000000 0.94524942 1.0
C C16 1 0.00366534 0.00000000 0.66584529 1.0
C C17 1 0.99774995 0.50000000 0.41451014 1.0
C C18 1 0.97837952 0.00000000 0.15806576 1.0
C C19 1 0.00225005 0.50000000 0.58548986 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.46196415,
0.97285056,
0.91644985
],
[
0.67422491,
0.14972057,
0.16704007
],
[
0.62457931,
0.40956427,
0.95422373
],
[
0.15995405,
0.92412563,
0.10149878
],
[
0.1391413399999999,
0.60692845,
0.6748196
],
[
0.99941863,
0.48739546,
0.06326643
],
[
0.47548801,
0.28841938,
0.34375966
],
[
0.72057205,
0.52940361,
0.59446417
],
[
0.94764281,
0.74756851,
0.85104252
],
[
0.89218863,
0.36361566,
0.42419701
]
] |
[
[
2.239627328489601,
0,
0.9848456678498075
],
[
-0.8922798247690575,
3.3864135381077496,
-1.0066734223821818
],
[
0,
0,
9.11359
]
] |
[
true,
true,
true
] |
C-13661-7792-20
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58098000
_cell_length_b 4.64230000
_cell_length_c 5.51531000
_cell_angle_alpha 78.21958000
_cell_angle_beta 131.92485000
_cell_angle_gamma 101.27929000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.97223412
_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 0.60267847 0.19687454 0.15612152 1
C C1 1 0.52168407 0.41075642 0.67886825 1
C C2 1 0.96822784 0.47335603 0.31158703 1
C C3 1 0.60597133 -0.05687982 0.33260558 1
C C4 1 0.88473810 0.94042443 0.65800490 1
C C5 1 0.33919457 0.65738453 0.19291620 1
C C6 1 -0.11353281 0.68693962 0.83444351 1
C C7 1 0.15016903 0.22647615 0.79752471 1
| -154.164306 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58098000
_cell_length_b 4.24945263
_cell_length_c 4.64230000
_cell_angle_alpha 81.59423502
_cell_angle_beta 78.72071000
_cell_angle_gamma 74.94046613
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.97223412
_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 0.30273336 0.66083900 0.75496746 1.0
C C1 1 0.90647449 0.18358573 0.96884934 1.0
C C2 1 0.09352551 0.81641427 0.03115066 1.0
C C3 1 0.47592456 0.83732306 0.50121310 1.0
C C4 1 0.52407544 0.16267694 0.49878690 1.0
C C5 1 0.60301194 0.69763368 0.21547745 1.0
C C6 1 0.69726664 0.33916100 0.24503254 1.0
C C7 1 0.39698806 0.30236632 0.78452255 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.60267847,
0.19687454,
0.15612152
],
[
0.52168407,
0.41075642,
0.67886825
],
[
0.96822784,
0.47335603,
0.31158703
],
[
0.60597133,
0.94312018,
0.33260558
],
[
0.8847381,
0.94042443,
0.6580049
],
[
0.33919457,
0.65738453,
0.1929162
],
[
0.88646719,
0.68693962,
0.83444351
],
[
0.15016903,
0.22647615,
0.79752471
]
] |
[
[
1.9203054568381344,
0,
-1.7244954951630587
],
[
-0.3692521389774694,
4.529494123451635,
0.9477790530907865
],
[
0,
0,
5.51531
]
] |
[
true,
true,
true
] |
C-28224-863-19
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48744000
_cell_length_b 3.60365000
_cell_length_c 7.31265000
_cell_angle_alpha 82.83676000
_cell_angle_beta 99.80584000
_cell_angle_gamma 110.20370000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.46364281
_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 0.64372848 0.79511148 0.30567900 1
C C1 1 0.47618162 0.00070975 0.76653212 1
C C2 1 0.90851007 0.62024327 0.00977160 1
C C3 1 0.88692158 0.23472004 0.35117769 1
C C4 1 0.04612407 0.01478287 0.89196632 1
C C5 1 0.27733679 0.43075009 0.93540803 1
C C6 1 1.01854344 0.63511040 0.21419272 1
C C7 1 0.51344602 0.39256778 0.44355911 1
C C8 1 0.24866168 0.58406305 0.72434367 1
C C9 1 0.61841604 0.39736817 0.64930784 1
| -154.20226 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76384024
_cell_length_b 2.48744000
_cell_length_c 7.73880299
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.75730376
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 120.92729216
_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 0.37904292 0.50000000 0.47725065 1.0
C C1 1 0.21226862 0.50000000 0.93810378 1.0
C C2 1 0.14365512 0.00000000 0.18134325 1.0
C C3 1 0.12095708 0.00000000 0.52274935 1.0
C C4 1 0.28773138 0.00000000 0.06189622 1.0
C C5 1 0.51172674 0.00000000 0.10697968 1.0
C C6 1 0.25329925 0.00000000 0.38576437 1.0
C C7 1 0.24670075 0.50000000 0.61423563 1.0
C C8 1 0.48827326 0.00000000 0.89302032 1.0
C C9 1 0.35634488 0.50000000 0.81865675 1.0
C C10 1 0.87904292 0.00000000 0.47725065 1.0
C C11 1 0.71226862 0.00000000 0.93810378 1.0
C C12 1 0.64365512 0.50000000 0.18134325 1.0
C C13 1 0.62095708 0.50000000 0.52274935 1.0
C C14 1 0.78773138 0.50000000 0.06189622 1.0
C C15 1 0.01172674 0.50000000 0.10697968 1.0
C C16 1 0.75329925 0.50000000 0.38576437 1.0
C C17 1 0.74670075 0.00000000 0.61423563 1.0
C C18 1 0.98827326 0.50000000 0.89302032 1.0
C C19 1 0.85634488 0.00000000 0.81865675 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.64372848,
0.79511148,
0.305679
],
[
0.47618162,
0.00070975,
0.76653212
],
[
0.90851007,
0.62024327,
0.0097716
],
[
0.88692158,
0.23472004,
0.35117769
],
[
0.04612407,
0.01478287,
0.89196632
],
[
0.27733679,
0.43075009,
0.93540803
],
[
0.018543439999999967,
0.6351104,
0.21419272
],
[
0.51344602,
0.39256778,
0.44355911
],
[
0.24866168,
0.58406305,
0.72434367
],
[
0.61841604,
0.39736817,
0.64930784
]
] |
[
[
2.451099855718201,
0,
-0.42363575262035336
],
[
-1.1853383811293625,
3.373327578952564,
0.44936320476831987
],
[
0,
0,
7.31265
]
] |
[
true,
true,
true
] |
C-96694-8817-46
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42523000
_cell_length_b 4.21466000
_cell_length_c 4.86654000
_cell_angle_alpha 89.87105000
_cell_angle_beta 60.12963000
_cell_angle_gamma 89.92283000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.13512917
_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 0.69090874 0.06027097 0.89060830 1
C C1 1 0.10030651 0.65123447 0.48116170 1
C C2 1 0.10373510 0.56377734 0.97783676 1
C C3 1 0.75653464 0.62334740 0.32524184 1
C C4 1 0.75232474 0.71257113 0.82887064 1
C C5 1 0.16143668 0.21605729 -0.08056244 1
| -154.31019 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95880221
_cell_length_b 5.96966516
_cell_length_c 2.42523000
_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 86.27041236
_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 0.71731677 0.79709786 0.25000000 1.0
C C1 1 0.21731677 0.70290214 0.25000000 1.0
C C2 1 0.92545573 0.50000000 0.75000000 1.0
C C3 1 0.28268323 0.79709786 0.75000000 1.0
C C4 1 0.07454427 0.50000000 0.25000000 1.0
C C5 1 0.78268323 0.70290214 0.75000000 1.0
C C6 1 0.21731677 0.29709786 0.25000000 1.0
C C7 1 0.71731677 0.20290214 0.25000000 1.0
C C8 1 0.42545572 0.00000000 0.75000000 1.0
C C9 1 0.78268323 0.29709786 0.75000000 1.0
C C10 1 0.57454427 0.00000000 0.25000000 1.0
C C11 1 0.28268323 0.20290214 0.75000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.69090874,
0.06027097,
0.8906083
],
[
0.10030651,
0.65123447,
0.4811617
],
[
0.1037351,
0.56377734,
0.97783676
],
[
0.75653464,
0.6233474,
0.32524184
],
[
0.75232474,
0.71257113,
0.82887064
],
[
0.16143668,
0.21605729,
0.91943756
]
] |
[
[
2.1030489176101224,
0,
1.2078600097026533
],
[
0.0010983513514114108,
4.214649182819219,
0.009485514514537736
],
[
0,
0,
4.86654
]
] |
[
true,
true,
true
] |
C-41273-2006-36
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47092000
_cell_length_b 3.36553000
_cell_length_c 5.96772000
_cell_angle_alpha 69.37900000
_cell_angle_beta 101.91056000
_cell_angle_gamma 68.45786000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.86181222
_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 0.18965425 0.55396464 0.86158353 1
C C1 1 0.53887966 0.73666593 0.74096589 1
C C2 1 0.22033411 0.09593164 0.46743196 1
C C3 1 1.21106092 0.90707662 0.25982826 1
C C4 1 0.50382673 0.19842148 0.13547736 1
C C5 1 0.51272422 0.38763070 0.34311111 1
| -154.124461 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26088042
_cell_length_b 2.47092000
_cell_length_c 5.16772632
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.26875212
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 79.72364365
_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 0.26596335 0.00000000 0.43969118 1.0
C C1 1 0.23403665 0.50000000 0.56030882 1.0
C C2 1 0.19205564 0.50000000 0.83384275 1.0
C C3 1 0.39028500 0.50000000 0.04144645 1.0
C C4 1 0.30794436 0.00000000 0.16615725 1.0
C C5 1 0.10971500 0.00000000 0.95855355 1.0
C C6 1 0.76596335 0.50000000 0.43969118 1.0
C C7 1 0.73403665 0.00000000 0.56030882 1.0
C C8 1 0.69205564 0.00000000 0.83384275 1.0
C C9 1 0.89028500 0.00000000 0.04144645 1.0
C C10 1 0.80794436 0.50000000 0.16615725 1.0
C C11 1 0.60971500 0.50000000 0.95855355 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.18965425,
0.55396464,
0.86158353
],
[
0.53887966,
0.73666593,
0.74096589
],
[
0.22033411,
0.09593164,
0.46743196
],
[
0.21106091999999999,
0.90707662,
0.25982826
],
[
0.50382673,
0.19842148,
0.13547736
],
[
0.51272422,
0.3876307,
0.34311111
]
] |
[
[
2.417723473515273,
0,
-0.5099596572408882
],
[
1.5129715546031044,
2.7627524561640375,
1.18528820200888
],
[
0,
0,
5.96772
]
] |
[
true,
true,
true
] |
C-152591-5216-13
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42508000
_cell_length_b 4.21971000
_cell_length_c 4.22331000
_cell_angle_alpha 91.46800000
_cell_angle_beta 89.99643000
_cell_angle_gamma 90.05204000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.20349616
_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 0.75348741 0.85897827 0.10924594 1
C C1 1 0.25348621 0.83458302 0.95260292 1
C C2 1 0.75532119 0.26903886 0.51930765 1
C C3 1 0.75512896 0.92032603 0.45813582 1
C C4 1 0.25540940 0.42555021 0.54442357 1
C C5 1 0.25475313 0.77422520 0.60423630 1
| -154.302997 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89314799
_cell_length_b 6.04610672
_cell_length_c 2.42508000
_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 86.40705946
_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 0.29591033 0.21758882 0.75000000 1.0
C C1 1 0.70408967 0.78241118 0.25000000 1.0
C C2 1 0.20408967 0.71758882 0.75000000 1.0
C C3 1 0.50000000 0.07381776 0.75000000 1.0
C C4 1 0.29591033 0.78241118 0.25000000 1.0
C C5 1 0.50000000 0.92618225 0.25000000 1.0
C C6 1 0.79591033 0.71758882 0.75000000 1.0
C C7 1 0.20408967 0.28241118 0.25000000 1.0
C C8 1 0.70408967 0.21758882 0.75000000 1.0
C C9 1 0.00000000 0.57381775 0.75000000 1.0
C C10 1 0.79591033 0.28241118 0.25000000 1.0
C C11 1 0.00000000 0.42618225 0.25000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.75348741,
0.85897827,
0.10924594
],
[
0.25348621,
0.83458302,
0.95260292
],
[
0.75532119,
0.26903886,
0.51930765
],
[
0.75512896,
0.92032603,
0.45813582
],
[
0.2554094,
0.42555021,
0.54442357
],
[
0.25475313,
0.7742252,
0.6042363
]
] |
[
[
2.4250799952925335,
0,
0.00015110250123075145
],
[
-0.0038258969876424826,
4.2183233098996435,
-0.10810319037643103
],
[
0,
0,
4.22331
]
] |
[
true,
true,
true
] |
C-56499-9815-14
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52742000
_cell_length_b 4.71032000
_cell_length_c 4.79306000
_cell_angle_alpha 77.15867000
_cell_angle_beta 63.21988000
_cell_angle_gamma 101.77044000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.53636199
_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 0.35242873 0.94150712 0.83508232 1
C C1 1 0.43197082 0.27334976 0.13166648 1
C C2 1 0.46712987 0.50004737 0.24327328 1
C C3 1 1.29673953 0.95146367 0.32406330 1
C C4 1 0.60268245 0.82174838 0.05085149 1
C C5 1 0.54753323 0.83237673 0.53974246 1
C C6 1 0.30942686 0.47409958 0.59649142 1
C C7 1 0.59031911 0.30081659 0.77826044 1
| -154.070273 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52742000
_cell_length_b 4.29474689
_cell_length_c 4.71032000
_cell_angle_alpha 68.40235788
_cell_angle_beta 78.22956000
_cell_angle_gamma 85.08691293
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.53636199
_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 0.44988232 0.64766993 0.55456520 1.0
C C1 1 0.07375607 0.94425409 0.88640783 1.0
C C2 1 0.92624393 0.05574591 0.11359217 1.0
C C3 1 0.01659054 0.13665091 0.56452174 1.0
C C4 1 0.98340946 0.86334909 0.43547826 1.0
C C5 1 0.55011768 0.35233007 0.44543480 1.0
C C6 1 0.73147509 0.40907903 0.08715766 1.0
C C7 1 0.26852491 0.59092097 0.91284234 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.35242873,
0.94150712,
0.83508232
],
[
0.43197082,
0.27334976,
0.13166648
],
[
0.46712987,
0.50004737,
0.24327328
],
[
0.29673953,
0.95146367,
0.3240633
],
[
0.60268245,
0.82174838,
0.05085149
],
[
0.54753323,
0.83237673,
0.53974246
],
[
0.30942686,
0.47409958,
0.59649142
],
[
0.59031911,
0.30081659,
0.77826044
]
] |
[
[
2.256334507189794,
0,
1.1387740987854396
],
[
-1.6046650003797291,
4.303046885790486,
1.046877374693487
],
[
0,
0,
4.79306
]
] |
[
true,
true,
true
] |
C-107771-927-47
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48513000
_cell_length_b 4.84380000
_cell_length_c 6.49637000
_cell_angle_alpha 89.99660000
_cell_angle_beta 90.00795000
_cell_angle_gamma 120.86952000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.12192306
_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 0.53669764 0.24492157 0.36202663 1
C C1 1 0.53655076 0.24461460 0.60060204 1
C C2 1 0.53666680 0.74472101 0.39900656 1
C C3 1 0.00986995 0.21734745 -0.07952907 1
C C4 1 0.73287022 0.94072277 0.07555263 1
C C5 1 0.00977897 0.71737209 0.07917504 1
C C6 1 0.85918494 0.56745661 0.70298431 1
C C7 1 0.85929986 0.06754218 0.29663057 1
C C8 1 0.88496922 0.09279207 0.69350060 1
C C9 1 0.88496683 0.59288511 0.30612745 1
C C10 1 0.73292623 0.44069247 0.92408795 1
C C11 1 0.53653898 0.74485036 0.63758948 1
| -154.429 | 31 | 31 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48513000
_cell_length_b 4.15761749
_cell_length_c 6.49637000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.12192376
_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 0.24492157 0.63778143 1.0
C C1 1 0.00000000 0.24461460 0.39920602 1.0
C C2 1 0.50000000 0.74461460 0.60079398 1.0
C C3 1 0.50000000 0.21734745 0.07933713 1.0
C C4 1 0.50000000 0.94072277 0.92425543 1.0
C C5 1 0.00000000 0.71734745 0.92066287 1.0
C C6 1 0.00000000 0.56745661 0.29682375 1.0
C C7 1 0.50000000 0.06745661 0.70317625 1.0
C C8 1 0.50000000 0.09279207 0.30630746 1.0
C C9 1 0.00000000 0.59279207 0.69369254 1.0
C C10 1 0.00000000 0.44072277 0.07574457 1.0
C C11 1 0.50000000 0.74492157 0.36221857 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.53669764,
0.24492157,
0.36202663
],
[
0.53655076,
0.2446146,
0.60060204
],
[
0.5366668,
0.74472101,
0.39900656
],
[
0.00986995,
0.21734745,
0.92047093
],
[
0.73287022,
0.94072277,
0.07555263
],
[
0.00977897,
0.71737209,
0.07917504
],
[
0.85918494,
0.56745661,
0.70298431
],
[
0.85929986,
0.06754218,
0.29663057
],
[
0.88496922,
0.09279207,
0.6935006
],
[
0.88496683,
0.59288511,
0.30612745
],
[
0.73292623,
0.44069247,
0.92408795
],
[
0.53653898,
0.74485036,
0.63758948
]
] |
[
[
2.4851299760774146,
0,
-0.0003448209205719894
],
[
-2.485279698329146,
4.157617488232056,
0.00028743687807882646
],
[
0,
0,
6.49637
]
] |
[
true,
true,
true
] |
C-130546-1595-35
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44813000
_cell_length_b 5.70664000
_cell_length_c 5.57999000
_cell_angle_alpha 117.56687000
_cell_angle_beta 102.69657000
_cell_angle_gamma 102.38084000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 62.75014050
_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 0.25446268 0.50821725 0.50880939 1
C C1 1 0.25550961 0.94918229 1.06865544 1
C C2 1 1.09777635 0.07513738 0.62932111 1
C C3 1 0.76143121 0.02381294 0.00377019 1
C C4 1 0.76039396 0.58277908 0.44388009 1
C C5 1 -0.27519886 0.14140964 -0.18226655 1
C C6 1 0.91488666 0.45661543 -0.11724414 1
C C7 1 0.20203958 0.74634734 0.16707126 1
C C8 1 0.28743096 0.39025495 0.69434993 1
C C9 1 0.81032545 0.78541049 0.34532588 1
| -154.181017 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88709387
_cell_length_b 2.44813000
_cell_length_c 5.31289626
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.59155337
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 125.50029438
_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 0.00600386 0.50000000 0.75779785 1.0
C C1 1 0.06544437 0.00000000 0.31683280 1.0
C C2 1 0.28279966 0.50000000 0.19087771 1.0
C C3 1 0.49399614 0.00000000 0.24220215 1.0
C C4 1 0.43455563 0.50000000 0.68316720 1.0
C C5 1 0.34386970 0.00000000 0.12460545 1.0
C C6 1 0.21720034 0.00000000 0.80912229 1.0
C C7 1 0.21606975 0.00000000 0.51966775 1.0
C C8 1 0.15613030 0.50000000 0.87539455 1.0
C C9 1 0.28393025 0.50000000 0.48033225 1.0
C C10 1 0.50600386 0.00000000 0.75779785 1.0
C C11 1 0.56544437 0.50000000 0.31683280 1.0
C C12 1 0.78279966 0.00000000 0.19087771 1.0
C C13 1 0.99399614 0.50000000 0.24220215 1.0
C C14 1 0.93455563 0.00000000 0.68316720 1.0
C C15 1 0.84386970 0.50000000 0.12460545 1.0
C C16 1 0.71720034 0.50000000 0.80912229 1.0
C C17 1 0.71606975 0.50000000 0.51966775 1.0
C C18 1 0.65613030 0.00000000 0.87539455 1.0
C C19 1 0.78393025 0.00000000 0.48033225 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.25446268,
0.50821725,
0.50880939
],
[
0.25550961,
0.94918229,
0.0686554399999999
],
[
0.09777634999999996,
0.07513738,
0.62932111
],
[
0.76143121,
0.02381294,
0.00377019
],
[
0.76039396,
0.58277908,
0.44388009
],
[
0.7248011400000001,
0.14140964,
0.81773345
],
[
0.91488666,
0.45661543,
0.8827558600000001
],
[
0.20203958,
0.74634734,
0.16707126
],
[
0.28743096,
0.39025495,
0.69434993
],
[
0.81032545,
0.78541049,
0.34532588
]
] |
[
[
2.3882675987461184,
0,
-0.5380691160803138
],
[
-1.849217116148872,
4.708670440324417,
-2.640939005610904
],
[
0,
0,
5.57999
]
] |
[
true,
true,
true
] |
C-47664-5276-59
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43091000
_cell_length_b 4.20485000
_cell_length_c 5.88664000
_cell_angle_alpha 104.70976000
_cell_angle_beta 101.41257000
_cell_angle_gamma 90.17262000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.95802380
_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 0.45253682 -0.05666565 -0.11096794 1
C C1 1 1.12361053 0.76875716 0.39356406 1
C C2 1 0.12372120 0.10192450 0.39256034 1
C C3 1 0.62359446 0.26878214 0.39354866 1
C C4 1 0.95237265 0.11011219 -0.11007814 1
C C5 1 0.95257891 0.44336253 0.88915292 1
C C6 1 0.62372143 0.60194454 0.39257917 1
C C7 1 0.45239619 0.61015859 0.89003483 1
| -154.436141 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42530905
_cell_length_b 2.43091000
_cell_length_c 5.60516866
_cell_angle_alpha 89.54698592
_cell_angle_beta 95.58808593
_cell_angle_gamma 119.90365239
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.47901190
_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 0.07318927 0.57718829 0.74776806 1.0
C C1 1 0.92681073 0.42281171 0.25223194 1.0
C C2 1 0.25949438 0.08976566 0.25124533 1.0
C C3 1 0.74050562 0.91023434 0.74875467 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.45253682,
0.94333435,
0.88903206
],
[
0.12361053000000011,
0.76875716,
0.39356406
],
[
0.1237212,
0.1019245,
0.39256034
],
[
0.62359446,
0.26878214,
0.39354866
],
[
0.95237265,
0.11011219,
0.88992186
],
[
0.95257891,
0.44336253,
0.88915292
],
[
0.62372143,
0.60194454,
0.39257917
],
[
0.45239619,
0.61015859,
0.89003483
]
] |
[
[
2.3828455306808847,
0,
-0.48100998431854985
],
[
-0.22845508479226023,
4.060612486255836,
-1.0677069041622647
],
[
0,
0,
5.88664
]
] |
[
true,
true,
true
] |
C-152607-7999-24
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49025000
_cell_length_b 3.59479000
_cell_length_c 4.34958000
_cell_angle_alpha 84.28264000
_cell_angle_beta 106.65279000
_cell_angle_gamma 110.32707000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98094050
_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 0.81111137 0.25363634 0.24881774 1
C C1 1 0.62375553 0.25398595 0.87249013 1
C C2 1 0.25396739 0.51371782 0.87268094 1
C C3 1 0.72845860 -0.11685346 0.45448152 1
C C4 1 0.44206676 0.51349972 0.24899528 1
C C5 1 0.33563675 0.88301342 0.66700069 1
| -154.192804 | 69 | 69 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49025000
_cell_length_b 6.74185221
_cell_length_c 8.33430849
_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 139.92385075
_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 0.68545723 0.09399844 1.0
C C1 1 0.00000000 0.68545723 0.40600156 1.0
C C2 1 0.50000000 0.81454277 0.40600156 1.0
C C3 1 0.00000000 0.00000000 0.19683033 1.0
C C4 1 0.00000000 0.81454277 0.09399844 1.0
C C5 1 0.50000000 0.00000000 0.30316967 1.0
C C6 1 0.50000000 0.18545723 0.59399844 1.0
C C7 1 0.00000000 0.18545723 0.90600156 1.0
C C8 1 0.50000000 0.31454277 0.90600156 1.0
C C9 1 0.00000000 0.50000000 0.69683033 1.0
C C10 1 0.00000000 0.31454277 0.59399844 1.0
C C11 1 0.50000000 0.50000000 0.80316967 1.0
C C12 1 0.00000000 0.68545723 0.59399844 1.0
C C13 1 0.50000000 0.68545723 0.90600156 1.0
C C14 1 0.00000000 0.81454277 0.90600156 1.0
C C15 1 0.50000000 0.00000000 0.69683033 1.0
C C16 1 0.50000000 0.81454277 0.59399844 1.0
C C17 1 0.00000000 0.00000000 0.80316967 1.0
C C18 1 0.00000000 0.18545723 0.09399844 1.0
C C19 1 0.50000000 0.18545723 0.40600156 1.0
C C20 1 0.00000000 0.31454277 0.40600156 1.0
C C21 1 0.50000000 0.50000000 0.19683033 1.0
C C22 1 0.50000000 0.31454277 0.09399844 1.0
C C23 1 0.00000000 0.50000000 0.30316967 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.81111137,
0.25363634,
0.24881774
],
[
0.62375553,
0.25398595,
0.87249013
],
[
0.25396739,
0.51371782,
0.87268094
],
[
0.7284586,
0.88314654,
0.45448152
],
[
0.44206676,
0.51349972,
0.24899528
],
[
0.33563675,
0.88301342,
0.66700069
]
] |
[
[
2.3858062905337003,
0,
-0.7136339443649141
],
[
-1.196301586673867,
3.3709241416268414,
0.3581174237857324
],
[
0,
0,
4.34958
]
] |
[
true,
true,
true
] |
C-126159-6870-8
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47819000
_cell_length_b 2.47797000
_cell_length_c 6.77951000
_cell_angle_alpha 89.97904000
_cell_angle_beta 111.43087000
_cell_angle_gamma 120.02975000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.68011883
_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 0.89808012 0.50611958 0.17289148 1
C C1 1 0.78560490 -0.05143922 0.83862363 1
C C2 1 0.33991805 0.22529670 0.75454450 1
C C3 1 0.00460400 0.05760114 0.50360521 1
C C4 1 1.12051545 1.11712181 0.08951275 1
C C5 1 0.22636308 0.66903010 0.42014083 1
| -154.535543 | 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47808000
_cell_length_b 2.47808000
_cell_length_c 18.44055071
_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 98.06977153
_cell_formula_units_Z 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.66666667 0.33333333 0.79281653 1.0
C C1 1 0.66666667 0.33333333 0.01472724 1.0
C C2 1 0.33333333 0.66666667 0.98527276 1.0
C C3 1 0.33333333 0.66666667 0.90305444 1.0
C C4 1 0.00000000 0.00000000 0.76361223 1.0
C C5 1 0.66666667 0.33333333 0.87385014 1.0
C C6 1 0.33333333 0.66666667 0.12614986 1.0
C C7 1 0.33333333 0.66666667 0.34806058 1.0
C C8 1 0.00000000 0.00000000 0.31860609 1.0
C C9 1 0.00000000 0.00000000 0.23638777 1.0
C C10 1 0.66666667 0.33333333 0.09694556 1.0
C C11 1 0.33333333 0.66666667 0.20718347 1.0
C C12 1 0.00000000 0.00000000 0.45948319 1.0
C C13 1 0.00000000 0.00000000 0.68139391 1.0
C C14 1 0.66666667 0.33333333 0.65193942 1.0
C C15 1 0.66666667 0.33333333 0.56972110 1.0
C C16 1 0.33333333 0.66666667 0.43027890 1.0
C C17 1 0.00000000 0.00000000 0.54051680 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.89808012,
0.50611958,
0.17289148
],
[
0.7856049,
0.94856078,
0.83862363
],
[
0.33991805,
0.2252967,
0.7545445
],
[
0.004604,
0.05760114,
0.50360521
],
[
0.12051545000000008,
0.11712180999999999,
0.08951275
],
[
0.22636308,
0.6690301,
0.42014083
]
] |
[
[
2.306845691408291,
0,
-0.9054770191070581
],
[
-1.3318534490582814,
2.0896174026364602,
0.0009064934709496101
],
[
0,
0,
6.77951
]
] |
[
true,
true,
true
] |
C-40097-8776-48
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54419000
_cell_length_b 2.45850000
_cell_length_c 6.23050000
_cell_angle_alpha 78.97360000
_cell_angle_beta 100.20535000
_cell_angle_gamma 88.45186000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 37.57158796
_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 0.42492266 0.62907192 0.56230416 1
C C1 1 0.17598437 0.86721578 0.08372127 1
C C2 1 0.60988606 0.94983417 0.92303098 1
C C3 1 0.54634828 0.51562259 0.79189193 1
C C4 1 0.36323323 0.18805514 0.44505561 1
C C5 1 0.23994429 0.30081941 0.21519655 1
| -154.173601 | 74 | 74 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45850000
_cell_length_b 2.54419000
_cell_length_c 12.02093324
_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 75.18962853
_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 0.75000000 0.28084471 1.0
C C1 1 0.00000000 0.75000000 0.04155327 1.0
C C2 1 0.50000000 0.75000000 0.45844673 1.0
C C3 1 0.00000000 0.75000000 0.39563860 1.0
C C4 1 0.50000000 0.75000000 0.21915529 1.0
C C5 1 0.50000000 0.75000000 0.10436140 1.0
C C6 1 0.50000000 0.25000000 0.78084471 1.0
C C7 1 0.50000000 0.25000000 0.54155327 1.0
C C8 1 0.00000000 0.25000000 0.95844673 1.0
C C9 1 0.50000000 0.25000000 0.89563860 1.0
C C10 1 0.00000000 0.25000000 0.71915529 1.0
C C11 1 0.00000000 0.25000000 0.60436140 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.42492266,
0.62907192,
0.56230416
],
[
0.17598437,
0.86721578,
0.08372127
],
[
0.60988606,
0.94983417,
0.92303098
],
[
0.54634828,
0.51562259,
0.79189193
],
[
0.36323323,
0.18805514,
0.44505561
],
[
0.23994429,
0.30081941,
0.21519655
]
] |
[
[
2.503938543958101,
0,
-0.45077103298790633
],
[
0.152139179099347,
2.4083133052715437,
0.47021584813256834
],
[
0,
0,
6.2305
]
] |
[
true,
true,
true
] |
C-141018-4458-20
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47353000
_cell_length_b 4.23500000
_cell_length_c 5.45917000
_cell_angle_alpha 89.98827000
_cell_angle_beta 89.99863000
_cell_angle_gamma 90.00412000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.18698560
_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 -0.31361277 0.26752050 -0.13859414 1
C C1 1 0.68643253 -0.07166862 0.46872256 1
C C2 1 1.18637302 0.43927914 0.46747396 1
C C3 1 0.68640529 0.79045470 0.20714095 1
C C4 1 0.68669731 0.92788655 0.94561863 1
C C5 1 1.18640336 0.77093158 0.57340771 1
C C6 1 0.68638640 0.26781049 0.55432008 1
C C7 1 0.18667679 0.77067932 0.84068440 1
C C8 1 0.18635815 0.43913396 -0.05282861 1
C C9 1 0.18628262 0.56928898 0.20721737 1
| -154.358564 | 25 | 25 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47353000
_cell_length_b 4.23500000
_cell_length_c 5.45917000
_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 57.18698696
_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 0.73247950 0.65354289 1.0
C C1 1 0.50000000 0.07166862 0.26085959 1.0
C C2 1 0.00000000 0.56072086 0.25961099 1.0
C C3 1 0.50000000 0.20954530 0.00000000 1.0
C C4 1 0.50000000 0.07166862 0.73914041 1.0
C C5 1 0.00000000 0.22906842 0.36554474 1.0
C C6 1 0.50000000 0.73247950 0.34645711 1.0
C C7 1 0.00000000 0.22906842 0.63445526 1.0
C C8 1 0.00000000 0.56072086 0.74038901 1.0
C C9 1 0.00000000 0.43071102 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.68638723,
0.2675205,
0.86140586
],
[
0.68643253,
0.92833138,
0.46872256
],
[
0.18637302,
0.43927914,
0.46747396
],
[
0.68640529,
0.7904547,
0.20714095
],
[
0.68669731,
0.92788655,
0.94561863
],
[
0.1864033599999999,
0.77093158,
0.57340771
],
[
0.6863864,
0.26781049,
0.55432008
],
[
0.18667679,
0.77067932,
0.8406844
],
[
0.18635815,
0.43913396,
0.9471713900000001
],
[
0.18628262,
0.56928898,
0.20721737
]
] |
[
[
2.473529999292896,
0,
0.00005914460242059169
],
[
-0.000304549269680493,
4.234999900298368,
0.0008670193524749056
],
[
0,
0,
5.45917
]
] |
[
true,
true,
true
] |
C-106873-5485-32
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00736000
_cell_length_b 4.00903000
_cell_length_c 4.00791000
_cell_angle_alpha 105.35742000
_cell_angle_beta 117.97413000
_cell_angle_gamma 105.47781000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.71142736
_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 0.20207419 0.68803635 0.30577894 1
C C1 1 0.57255245 0.68805634 0.67619775 1
C C2 1 0.70215038 0.98780525 0.10549763 1
C C3 1 0.07263430 -0.01215286 0.47596784 1
C C4 1 -0.12730997 0.28793263 -0.02400802 1
C C5 1 0.37263295 -0.01190139 0.17623222 1
C C6 1 0.50226246 0.28792885 0.60553247 1
C C7 1 0.00221574 -0.01181397 0.80582007 1
| -154.205035 | 140 | 140 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85702524
_cell_length_b 4.85702524
_cell_length_c 4.12972021
_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 97.42296648
_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 0.84994572 0.65005428 0.31475428 1.0
C C1 1 0.84994572 0.65005428 0.68524572 1.0
C C2 1 0.34994572 0.84994572 0.31475428 1.0
C C3 1 0.84994572 0.34994572 0.18524572 1.0
C C4 1 0.65005428 0.84994572 0.18524572 1.0
C C5 1 0.15005428 0.65005428 0.18524572 1.0
C C6 1 0.65005428 0.84994572 0.81475428 1.0
C C7 1 0.65005428 0.15005428 0.31475428 1.0
C C8 1 0.34994572 0.15005428 0.81475428 1.0
C C9 1 0.34994572 0.15005428 0.18524572 1.0
C C10 1 0.84994572 0.34994572 0.81475428 1.0
C C11 1 0.34994572 0.84994572 0.68524572 1.0
C C12 1 0.15005428 0.34994572 0.68524572 1.0
C C13 1 0.65005428 0.15005428 0.68524572 1.0
C C14 1 0.15005428 0.34994572 0.31475428 1.0
C C15 1 0.15005428 0.65005428 0.81475428 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.20207419,
0.68803635,
0.30577894
],
[
0.57255245,
0.68805634,
0.67619775
],
[
0.70215038,
0.98780525,
0.10549763
],
[
0.0726343,
0.98784714,
0.47596784
],
[
0.87269003,
0.28793263,
0.97599198
],
[
0.37263295,
0.98809861,
0.17623222
],
[
0.50226246,
0.28792885,
0.60553247
],
[
0.00221574,
0.98818603,
0.80582007
]
] |
[
[
3.5391379621108063,
0,
-1.8797437736952796
],
[
-1.7753400519107811,
3.434119490862554,
-1.0617497649914216
],
[
0,
0,
4.00791
]
] |
[
true,
true,
true
] |
C-189724-308-19
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50106000
_cell_length_b 4.25469000
_cell_length_c 7.93305000
_cell_angle_alpha 96.82171000
_cell_angle_beta 77.33993000
_cell_angle_gamma 87.40224000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 81.55980996
_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 0.87128479 0.07420736 0.98539577 1
C C1 1 -0.02228193 0.55435025 0.80823839 1
C C2 1 0.06583741 0.45247753 0.61509815 1
C C3 1 0.56631632 0.62046100 0.55108423 1
C C4 1 0.30865218 0.13842078 0.54463180 1
C C5 1 0.86866783 0.44005875 0.98184682 1
C C6 1 0.04370331 0.87976767 0.81570233 1
C C7 1 1.15725358 0.13882952 0.26531864 1
C C8 1 0.19139025 0.50982875 0.26518716 1
C C9 1 0.30362661 0.59299513 0.07941968 1
C C10 1 0.30083130 0.96760171 1.08095829 1
C C11 1 0.58133623 1.02908780 0.35822536 1
C C12 1 0.35497361 -0.07143068 0.65205447 1
C C13 1 0.63354641 0.65959282 0.35786702 1
| -154.121914 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50106000
_cell_length_b 4.25469000
_cell_length_c 7.77763536
_cell_angle_alpha 82.19924939
_cell_angle_beta 84.37454641
_cell_angle_gamma 87.40224000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 81.55980996
_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 0.14331944 0.92579264 0.98539577 1.0
C C1 1 0.21404354 0.44564975 0.80823839 1.0
C C2 1 0.31906444 0.54752247 0.61509815 1.0
C C3 1 0.88259945 0.37953900 0.55108423 1.0
C C4 1 0.14671602 0.86157922 0.54463180 1.0
C C5 1 0.14948535 0.55994125 0.98184682 1.0
C C6 1 0.14059436 0.12023233 0.81570233 1.0
C C7 1 0.57742778 0.86117048 0.26531864 1.0
C C8 1 0.54342259 0.49017125 0.26518716 1.0
C C9 1 0.61695371 0.40700487 0.07941968 1.0
C C10 1 0.61821041 0.03239829 0.08095829 1.0
C C11 1 0.06043841 0.97091220 0.35822536 1.0
C C12 1 0.99297192 0.07143068 0.65205447 1.0
C C13 1 0.00858657 0.34040718 0.35786702 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.87128479,
0.07420736,
0.98539577
],
[
0.97771807,
0.55435025,
0.80823839
],
[
0.06583741,
0.45247753,
0.61509815
],
[
0.56631632,
0.620461,
0.55108423
],
[
0.30865218,
0.13842078,
0.5446318
],
[
0.86866783,
0.44005875,
0.98184682
],
[
0.04370331,
0.87976767,
0.81570233
],
[
0.1572535799999999,
0.13882952,
0.26531864
],
[
0.19139025,
0.50982875,
0.26518716
],
[
0.30362661,
0.59299513,
0.07941968
],
[
0.3008313,
0.96760171,
0.0809582900000001
],
[
0.58133623,
0.029087800000000108,
0.35822536
],
[
0.35497361,
0.92856932,
0.65205447
],
[
0.63354641,
0.65959282,
0.35786702
]
] |
[
[
2.4402530288829865,
0,
0.5481480444436612
],
[
0.3111651975355191,
4.213094040667401,
-0.5053729518242048
],
[
0,
0,
7.93305
]
] |
[
true,
true,
true
] |
C-28236-2280-32
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42736000
_cell_length_b 5.85119000
_cell_length_c 5.46671000
_cell_angle_alpha 106.24011000
_cell_angle_beta 85.75002000
_cell_angle_gamma 114.17866000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.93309624
_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 0.73744721 0.97108742 0.28673472 1
C C1 1 0.62735487 0.36059430 0.27232940 1
C C2 1 0.85132679 0.55382493 0.11868377 1
C C3 1 0.32546519 0.49711135 0.94153776 1
C C4 1 0.00362980 0.24237662 0.30280939 1
C C5 1 0.11020725 0.83706416 0.25210514 1
C C6 1 1.06809761 0.21466676 0.80292434 1
C C7 1 0.44048682 0.08046662 0.76812817 1
C C8 1 0.17360092 0.81043943 0.75803076 1
C C9 1 0.54943923 0.69249091 0.79017184 1
| -154.188123 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42736000
_cell_length_b 5.33796999
_cell_length_c 5.46671000
_cell_angle_alpha 105.83404968
_cell_angle_beta 94.24998000
_cell_angle_gamma 90.33070906
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.93309624
_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 0.70316979 0.55468960 0.24069672 1.0
C C1 1 0.20357058 0.16518272 0.25510204 1.0
C C2 1 0.23431187 0.97195209 0.40874767 1.0
C C3 1 0.76568813 0.02804791 0.59125233 1.0
C C4 1 0.69806319 0.28340040 0.22462205 1.0
C C5 1 0.20995309 0.68871286 0.27532630 1.0
C C6 1 0.79004691 0.31128714 0.72467370 1.0
C C7 1 0.29683021 0.44531040 0.75930328 1.0
C C8 1 0.30193681 0.71659960 0.77537795 1.0
C C9 1 0.79642942 0.83481728 0.74489796 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.73744721,
0.97108742,
0.28673472
],
[
0.62735487,
0.3605943,
0.2723294
],
[
0.85132679,
0.55382493,
0.11868377
],
[
0.32546519,
0.49711135,
0.94153776
],
[
0.0036298,
0.24237662,
0.30280939
],
[
0.11020725,
0.83706416,
0.25210514
],
[
0.06809760999999992,
0.21466676,
0.80292434
],
[
0.44048682,
0.08046662,
0.76812817
],
[
0.17360092,
0.81043943,
0.75803076
],
[
0.54943923,
0.69249091,
0.79017184
]
] |
[
[
2.4206852720956924,
0,
0.17988713978215182
],
[
-2.2815555816617867,
5.133541124228947,
-1.6363630617128126
],
[
0,
0,
5.46671
]
] |
[
true,
true,
true
] |
C-106837-6296-52
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48523000
_cell_length_b 4.08722000
_cell_length_c 4.67925000
_cell_angle_alpha 83.31504000
_cell_angle_beta 105.34444000
_cell_angle_gamma 90.00802000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.50102775
_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 0.23022747 0.39387605 0.13673355 1
C C1 1 0.84888184 0.86271012 0.36545748 1
C C2 1 0.06088157 0.32581605 0.79555768 1
C C3 1 1.00389979 0.68128618 0.68025174 1
C C4 1 0.73108640 0.62037288 0.13853970 1
C C5 1 0.35020137 0.08747887 0.36781091 1
C C6 1 0.51909874 0.15626551 0.70926642 1
C C7 1 0.57486352 0.80039394 0.82377121 1
| -154.369379 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02489678
_cell_length_b 2.48523000
_cell_length_c 4.08722000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.93103449
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 91.00210156
_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 0.55998695 0.50000000 0.65319859 1.0
C C1 1 0.44562499 0.00000000 0.12203266 1.0
C C2 1 0.23057489 0.00000000 0.58513859 1.0
C C3 1 0.28822786 0.00000000 0.94060872 1.0
C C4 1 0.55437501 0.00000000 0.87796734 1.0
C C5 1 0.44001305 0.50000000 0.34680141 1.0
C C6 1 0.26942511 0.50000000 0.41486141 1.0
C C7 1 0.21177214 0.50000000 0.05939128 1.0
C C8 1 0.05998695 0.00000000 0.65319859 1.0
C C9 1 0.94562499 0.50000000 0.12203266 1.0
C C10 1 0.73057489 0.50000000 0.58513859 1.0
C C11 1 0.78822786 0.50000000 0.94060872 1.0
C C12 1 0.05437501 0.50000000 0.87796734 1.0
C C13 1 0.94001305 0.00000000 0.34680141 1.0
C C14 1 0.76942511 0.00000000 0.41486141 1.0
C C15 1 0.71177214 0.00000000 0.05939128 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.23022747,
0.39387605,
0.13673355
],
[
0.84888184,
0.86271012,
0.36545748
],
[
0.06088157,
0.32581605,
0.79555768
],
[
0.0038997899999999586,
0.68128618,
0.68025174
],
[
0.7310864,
0.62037288,
0.1385397
],
[
0.35020137,
0.08747887,
0.36781091
],
[
0.51909874,
0.15626551,
0.70926642
],
[
0.57486352,
0.80039394,
0.82377121
]
] |
[
[
2.396637669106339,
0,
-0.657644308057581
],
[
0.1299658253991064,
4.057350965502962,
0.4757933956671844
],
[
0,
0,
4.67925
]
] |
[
true,
true,
true
] |
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