material_id stringlengths 12 16 | cif stringlengths 939 1.86k | energy_per_atom float64 -154.56 -154.07 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | cif.conv stringlengths 743 4.03k | atomic_numbers sequencelengths 6 24 | natoms int64 6 24 | positions sequencelengths 6 24 | cell sequencelengths 3 3 | pbc sequencelengths 3 3 |
|---|---|---|---|---|---|---|---|---|---|---|
C-130499-1826-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48053000
_cell_length_b 5.09056000
_cell_length_c 4.89497000
_cell_angle_alpha 57.97521000
_cell_angle_beta 59.51109000
_cell_angle_gamma 43.04559000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.311891 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94942978
_cell_length_b 2.48053000
_cell_length_c 4.21813078
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.73306621
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.01706896999999996,
0.71072668,
0.70544499
],
[
0.68025235,
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],
[
0.14234414,
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],
[
0.34433233,
0.10871703,
0.78081493
],
[
0.88336115,
0.55405962,
0.57440517
],
[
0.00817595,... | [
[
2.1375406226511635,
0,
1.258550423072542
],
[
2.727788831980083,
3.3445359247544273,
2.699453398329332
],
[
0,
0,
4.89497
]
] | [
true,
true,
true
] |
C-13904-4247-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48986000
_cell_length_b 4.65679000
_cell_length_c 5.94592000
_cell_angle_alpha 90.03290000
_cell_angle_beta 77.93642000
_cell_angle_gamma 57.67568000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.332183 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.62922484
_cell_length_b 2.48986000
_cell_length_c 3.93515028
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.81228089
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.63628756,
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],
[
0.07535339,
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],
[
0.4765624,
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],
[
0.06673747,
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],
[
0.46932917,
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],
[
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... | [
[
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],
[
0,
0,
5.94592
]
] | [
true,
true,
true
] |
C-92138-4782-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44168000
_cell_length_b 4.79849000
_cell_length_c 5.95909000
_cell_angle_alpha 119.73602000
_cell_angle_beta 101.56104000
_cell_angle_gamma 75.51457000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.178157 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29199541
_cell_length_b 2.44168000
_cell_length_c 5.49273313
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.25593406
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.56087068,
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],
[
0.99531197,
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],
[
0.10601614,
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],
[
0.24636631,
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],
[
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],
[
0.2783401,
0.35580... | [
[
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],
[
0,
0,
5.95909
]
] | [
true,
true,
true
] |
C-192672-505-73 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47518000
_cell_length_b 4.18933000
_cell_length_c 11.18377000
_cell_angle_alpha 100.54005000
_cell_angle_beta 77.38712000
_cell_angle_gamma 89.87842000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.309339 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47518000
_cell_length_b 4.18933000
_cell_length_c 10.91392998
_cell_angle_alpha 79.16818807
_cell_angle_beta 89.82642781
_cell_angle_gamma 89.87842000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | [
[
0.99425098,
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],
[
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[
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[
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[
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],
[
0,
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11.18377
]
] | [
true,
true,
true
] |
C-193956-5355-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39500000
_cell_length_b 4.81978000
_cell_length_c 3.65211000
_cell_angle_alpha 112.26885000
_cell_angle_beta 128.35152000
_cell_angle_gamma 77.74360000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.141835 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65211000
_cell_length_b 8.92060194
_cell_length_c 3.07851694
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.13563103
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.35890301,
0.71636072,
0.95136884
],
[
0.35903523,
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0.67934984
],
[
0.35837196,
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[
0.35956628,
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[
0.3565235,
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],
[
0.36141474,
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... | [
[
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],
[
0,
0,
3.65211
]
] | [
true,
true,
true
] |
C-176661-8591-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17840000
_cell_length_b 4.67784000
_cell_length_c 4.67703000
_cell_angle_alpha 77.42149000
_cell_angle_beta 89.78550000
_cell_angle_gamma 90.21686000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.197943 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85043286
_cell_length_b 7.29972799
_cell_length_c 4.17840000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.34487478
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.79319063,
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],
[
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[
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0.43484571,
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[
0.42363742,
0.76146923,
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[
0.7857342,
... | [
[
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[
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1.0187268398752252
],
[
0,
0,
4.67703
]
] | [
true,
true,
true
] |
C-177252-751-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43246000
_cell_length_b 7.19986000
_cell_length_c 6.61497000
_cell_angle_alpha 48.50971000
_cell_angle_beta 89.98176000
_cell_angle_gamma 90.01706000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.45401 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19921610
_cell_length_b 2.43246000
_cell_length_c 3.34430586
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.13535268
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.40261223,
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[
0.90260453,
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[
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[
0.9024428,
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[
0.90259442,
0.518134... | [
[
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[
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],
[
0,
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6.61497
]
] | [
true,
true,
true
] |
C-170900-9651-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50566000
_cell_length_b 4.79040000
_cell_length_c 5.85223000
_cell_angle_alpha 80.64259000
_cell_angle_beta 84.75947000
_cell_angle_gamma 78.56324000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.241754 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50566000
_cell_length_b 4.79040000
_cell_length_c 5.85223000
_cell_angle_alpha 80.64259000
_cell_angle_beta 84.75947000
_cell_angle_gamma 78.56324000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.08518132,
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],
[
0.51293181,
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],
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],
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],
[
0.43829299,
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],
[
0.11408789,
0.09... | [
[
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],
[
0,
0,
5.85223
]
] | [
true,
true,
true
] |
C-130544-211-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51187000
_cell_length_b 4.11132000
_cell_length_c 4.19172000
_cell_angle_alpha 119.40794000
_cell_angle_beta 107.68747000
_cell_angle_gamma 89.97152000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.230684 | 71 | 71 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51187000
_cell_length_b 4.11132000
_cell_length_c 6.84547590
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.88337144,
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],
[
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],
[
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],
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0.07853375,
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],
[
0.69374621,
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],
[
0.07865101,
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... | [
[
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],
[
0,
0,
4.19172
]
] | [
true,
true,
true
] |
C-136247-3248-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42598000
_cell_length_b 4.21658000
_cell_length_c 4.21834000
_cell_angle_alpha 89.81438000
_cell_angle_beta 90.09485000
_cell_angle_gamma 90.02212000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.314241 | 63 | 63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95472008
_cell_length_b 5.97404279
_cell_length_c 2.42598000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.1183571,
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],
[
0.11845507999999993,
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],
[
0.6182935,
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],
[
0.61860782,
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],
[
0.11855651,
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0.6925201
],
[
0.61841519,
0.418289... | [
[
2.4259766758047316,
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[
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],
[
0,
0,
4.21834
]
] | [
true,
true,
true
] |
C-76016-983-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48323000
_cell_length_b 5.01052000
_cell_length_c 4.05185000
_cell_angle_alpha 113.84982000
_cell_angle_beta 101.04279000
_cell_angle_gamma 85.59381000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.069533 | 15 | 15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05185000
_cell_length_b 9.16532766
_cell_length_c 2.48323000
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.04279000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.65287413,
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],
[
0.84135427,
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],
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],
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0.2061406,
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],
[
0.02317843,
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],
[
0.52337639,
0.88825... | [
[
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],
[
0,
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4.05185
]
] | [
true,
true,
true
] |
C-170888-2365-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49384000
_cell_length_b 6.33553000
_cell_length_c 4.21185000
_cell_angle_alpha 49.57982000
_cell_angle_beta 106.80393000
_cell_angle_gamma 92.38066000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | -154.112675 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49384000
_cell_length_b 4.21185000
_cell_length_c 4.82442267
_cell_angle_alpha 88.76516187
_cell_angle_beta 101.41071975
_cell_angle_gamma 106.80393000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.26492476,
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[
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],
[
0.10210604,
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],
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0.14259413999999992,
0.88764... | [
[
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],
[
0,
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]
] | [
true,
true,
true
] |
C-141037-8469-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48146000
_cell_length_b 3.68878000
_cell_length_c 4.83759000
_cell_angle_alpha 111.45597000
_cell_angle_beta 104.85401000
_cell_angle_gamma 109.66537000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
... | -154.309183 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94725741
_cell_length_b 2.48146000
_cell_length_c 4.21860918
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.83765092
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.54426967,
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[
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[
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],
[
0.52817407... | [
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],
[
-1.6421518425345838,
3.0149315907095064,
-1.3493045311574845
],
[
0,
0,
4.83759
]
] | [
true,
true,
true
] |
C-157689-1881-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11693000
_cell_length_b 3.64860000
_cell_length_c 4.81011000
_cell_angle_alpha 112.15257000
_cell_angle_beta 80.92832000
_cell_angle_gamma 119.47547000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.121323 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64860000
_cell_length_b 8.91010958
_cell_length_c 3.11693000
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.47547000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.1142154,
0.13809637,
0.99097078
],
[
0.11143791999999997,
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0.68480813
],
[
0.11168754,
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],
[
0.11128873,
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0.18466237
],
[
0.11436459,
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],
[
0.11396578000000002,
... | [
[
3.077943003388738,
0,
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],
[
-1.5983682248275977,
2.977363711998504,
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],
[
0,
0,
4.81011
]
] | [
true,
true,
true
] |
C-72730-1850-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42797000
_cell_length_b 3.73386000
_cell_length_c 4.81223000
_cell_angle_alpha 96.60006000
_cell_angle_beta 103.00715000
_cell_angle_gamma 87.80120000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | -154.42057 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20092698
_cell_length_b 2.42853156
_cell_length_c 2.98936441
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.33942659
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.83320051,
0.19748271,
0.96848991
],
[
0.61225275,
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],
[
0.49986617,
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],
[
0.27892165,
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],
[
0.94559006,
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0.19142323
],
[
0.16653887,
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... | [
[
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0,
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],
[
0.04789251033520943,
3.7088051754664697,
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],
[
0,
0,
4.81223
]
] | [
true,
true,
true
] |
C-41262-9862-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67304000
_cell_length_b 4.83440000
_cell_length_c 4.87821000
_cell_angle_alpha 112.53999000
_cell_angle_beta 98.61853000
_cell_angle_gamma 112.08562000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.147016 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67304000
_cell_length_b 4.83440000
_cell_length_c 4.88428719
_cell_angle_alpha 108.91619906
_cell_angle_beta 103.30834134
_cell_angle_gamma 112.08562000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.18072049,
0.31998879,
0.01901675
],
[
0.83962607,
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0.36834599
],
[
0.14311238000000004,
0.34730364,
0.52604264
],
[
0.62274136,
0.85513097,
0.52500986
],
[
0.31822407,
0.51622492,
0.36698641
],
[
0.10439814,... | [
[
3.631563915468806,
0,
-0.5504238089553121
],
[
-2.119331643211286,
3.930095226178416,
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],
[
0,
0,
4.87821
]
] | [
true,
true,
true
] |
C-76050-9799-65 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47199000
_cell_length_b 4.15251000
_cell_length_c 5.79723000
_cell_angle_alpha 69.34630000
_cell_angle_beta 64.87265000
_cell_angle_gamma 90.01300000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.172156 | 10 | 10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.62431312
_cell_length_b 2.47199000
_cell_length_c 3.95436596
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.73980792
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.22825086,
0.64699967,
0.65526818
],
[
0.67380098,
0.43867165,
0.71019758
],
[
0.17384708,
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0.2099687
],
[
0.84661767,
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0.53778559
],
[
0.72832608,
0.64671159,
0.15496727
],
[
0.79101223,
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... | [
[
2.2380562058191065,
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],
[
-0.6879942214521837,
3.824231922502061,
1.4646683768910282
],
[
0,
0,
5.79723
]
] | [
true,
true,
true
] |
C-130538-6665-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44414000
_cell_length_b 6.06030000
_cell_length_c 7.21977000
_cell_angle_alpha 99.10146000
_cell_angle_beta 99.73600000
_cell_angle_gamma 66.12052000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.275912 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.23157340
_cell_length_b 2.44414000
_cell_length_c 5.54153979
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.71376325
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.33838512,
0.85709877,
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],
[
0.14873352,
0.29525297,
0.67886855
],
[
0.84186816,
0.24387039,
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],
[
0.69324913,
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],
[
0.43503675,
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0.06839786
],
[
0.96884126,
0.54546457,
... | [
[
2.4089380525197326,
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],
[
2.324662242998151,
5.513999916493119,
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],
[
0,
0,
7.21977
]
] | [
true,
true,
true
] |
C-47644-8979-61 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42980000
_cell_length_b 5.36077000
_cell_length_c 7.45187000
_cell_angle_alpha 84.83628000
_cell_angle_beta 70.92882000
_cell_angle_gamma 89.92150000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.074333 | 6 | 6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36077000
_cell_length_b 2.42980000
_cell_length_c 7.04286388
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.43727864
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.88363235,
0.28110706,
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],
[
0.21093395,
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],
[
0.40753032,
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],
[
0.38761073,
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],
[
0.88007909,
0.87889832,
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],
[
0.27751797,
0.77280355,
... | [
[
2.29643650162082,
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],
[
-0.1590306379824213,
5.336644776557962,
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],
[
0,
0,
7.45187
]
] | [
true,
true,
true
] |
C-41262-9862-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49028000
_cell_length_b 3.59355000
_cell_length_c 4.35454000
_cell_angle_alpha 84.29282000
_cell_angle_beta 73.40105000
_cell_angle_gamma 69.70179000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.198431 | 69 | 69 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49028000
_cell_length_b 6.74078011
_cell_length_c 8.34615389
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.520858,
0.21190059,
0.93295444
],
[
0.80703185,
0.84248548,
0.72730293
],
[
0.62495027,
0.58331102,
0.35107459
],
[
0.99470743,
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0.35137413
],
[
0.9136579,
0.21240454,
0.14527793
],
[
0.43802485,
0.582608,
0.7... | [
[
2.3865045782310514,
0,
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],
[
1.1943078246781755,
3.3703894829064858,
0.3573585817156713
],
[
0,
0,
4.35454
]
] | [
true,
true,
true
] |
C-130532-5775-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51161000
_cell_length_b 4.11307000
_cell_length_c 4.19018000
_cell_angle_alpha 119.39622000
_cell_angle_beta 107.61574000
_cell_angle_gamma 89.99932000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.230656 | 71 | 71 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51161000
_cell_length_b 4.11307000
_cell_length_c 6.84679025
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.60501894,
0.73126181,
0.82055281
],
[
0.41216723,
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],
[
0.21863125,
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],
[
0.41230394,
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0.432668
],
[
0.21877726,
0.71259788,
0.04460295999999997
],
[
0.60502138,
0.10043... | [
[
2.393834494682105,
0,
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],
[
-0.6409873390165529,
3.5257031989151173,
-2.018885090657758
],
[
0,
0,
4.19018
]
] | [
true,
true,
true
] |
C-176689-6597-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63337000
_cell_length_b 3.27351000
_cell_length_c 3.27022000
_cell_angle_alpha 80.81783000
_cell_angle_beta 75.45314000
_cell_angle_gamma 75.45300000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.202455 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98264156
_cell_length_b 4.24189771
_cell_length_c 3.63337000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.26068739
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.93258729,
0.15582344,
0.75352579
],
[
0.93272446,
0.47247014,
0.43617498
],
[
0.31410658,
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],
[
0.55120517,
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0.021270200000000017
],
[
0.55109854,
0.73898052,
0.38209415
],
[
0.31421322,
0.88... | [
[
3.516893388350728,
0,
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],
[
0.7139029935455972,
3.1517206246748604,
0.5223670547668021
],
[
0,
0,
3.27022
]
] | [
true,
true,
true
] |
C-113078-2193-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45451000
_cell_length_b 4.38792000
_cell_length_c 5.17379000
_cell_angle_alpha 52.14461000
_cell_angle_beta 89.57146000
_cell_angle_gamma 90.36451000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.087979 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45451000
_cell_length_b 4.26129398
_cell_length_c 4.38792000
_cell_angle_alpha 73.46291793
_cell_angle_beta 89.63549000
_cell_angle_gamma 89.10432355
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.47821987,
0.08686824,
0.02109644
],
[
0.13420491,
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0.6285287
],
[
0.63069642,
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],
[
0.80647425,
0.5924568,
0.53168486
],
[
0.65735801,
0.76119553,
0.71313138
],
[
0.16172569,
0.37582342,
0... | [
[
2.4544413453035534,
0,
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],
[
-0.04805662848856076,
3.464202116584903,
2.6927376742466005
],
[
0,
0,
5.17379
]
] | [
true,
true,
true
] |
C-152605-7685-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43889000
_cell_length_b 4.22919000
_cell_length_c 6.52569000
_cell_angle_alpha 90.13684000
_cell_angle_beta 100.68330000
_cell_angle_gamma 90.00136000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | -154.255816 | 35 | 35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43889000
_cell_length_b 12.82517345
_cell_length_c 4.22919000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.9022251,
0.22504225,
0.48741675
],
[
0.57455918,
0.26720125,
0.82278752
],
[
0.23713271,
0.37911711,
0.14612965
],
[
0.89005729,
0.87419979,
0.47399507
],
[
0.35684713,
0.37809938,
0.39412979
],
[
0.023656810000000084,
0.267... | [
[
2.3966164051342873,
0,
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],
[
-0.002007636184334619,
4.229177461795122,
-0.01010060102758961
],
[
0,
0,
6.52569
]
] | [
true,
true,
true
] |
C-142789-7601-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50785000
_cell_length_b 3.41812000
_cell_length_c 9.62215000
_cell_angle_alpha 84.73247000
_cell_angle_beta 97.52798000
_cell_angle_gamma 68.46338000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.125035 | 74 | 74 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50785000
_cell_length_b 4.14153658
_cell_length_c 4.82569376
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.96132126,
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0.34475501
],
[
0.98891218,
0.54215,
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],
[
0.65587142,
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],
[
0.52064746,
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0.78729889
],
[
0.32251608,
0.54187437,
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],
[
0.54819177,
0.86937115,
0... | [
[
2.486234844833439,
0,
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],
[
1.3071556194130844,
3.142676407459018,
0.31380490601212074
],
[
0,
0,
9.62215
]
] | [
true,
true,
true
] |
C-177264-2024-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47126000
_cell_length_b 5.31271000
_cell_length_c 4.80980000
_cell_angle_alpha 111.27787000
_cell_angle_beta 120.76299000
_cell_angle_gamma 89.66479000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.175844 | 10 | 10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.59395796
_cell_length_b 2.47126000
_cell_length_c 3.99058834
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.61169847
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.01746276,
0.92102745,
0.83938254
],
[
0.58820944,
0.54233068,
0.90938731
],
[
0.0884209199999999,
0.04324393,
0.41030329
],
[
0.86450534,
0.47399737,
0.186202
],
[
0.43571089,
0.09623186,
0.25770985
],
[
0.51776826,
0.421290... | [
[
2.123530166722531,
0,
-1.2640196274660376
],
[
-1.1114219432727483,
4.824177622412766,
-1.9279364811953068
],
[
0,
0,
4.8098
]
] | [
true,
true,
true
] |
C-9592-5537-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39360000
_cell_length_b 3.40154000
_cell_length_c 4.11528000
_cell_angle_alpha 78.54631000
_cell_angle_beta 101.45376000
_cell_angle_gamma 86.12945000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | -154.32579 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63988904
_cell_length_b 4.96441541
_cell_length_c 4.11528000
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.90682385
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.87657295,
0.11810136,
0.69483105
],
[
0.54945731,
0.92573039,
0.14012894
],
[
0.13743113,
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],
[
0.90690034,
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0.14340713
],
[
0.68652824,
0.30862785,
0.93057186
],
[
0.3582514,
0.59776245,
... | [
[
3.326017417851179,
0,
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],
[
0.3711349724041497,
3.313077432533329,
0.6754636406920325
],
[
0,
0,
4.11528
]
] | [
true,
true,
true
] |
C-104334-7299-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55084000
_cell_length_b 3.65341000
_cell_length_c 8.99029000
_cell_angle_alpha 74.89331000
_cell_angle_beta 71.89721000
_cell_angle_gamma 97.70929000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.226244 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65341000
_cell_length_b 4.55084000
_cell_length_c 8.23873190
_cell_angle_alpha 98.84820789
_cell_angle_beta 94.87331907
_cell_angle_gamma 97.70929000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 | [
[
0.69715622,
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],
[
0.36400768,
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],
[
0.4657617,
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],
[
0.30547962,
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],
[
0.25197055,
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0.98959889
],
[
0.13475778,
0.56655... | [
[
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],
[
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3.4288639680020996,
0.9521416230822275
],
[
0,
0,
8.99029
]
] | [
true,
true,
true
] |
C-92124-4005-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48102000
_cell_length_b 3.69022000
_cell_length_c 4.84442000
_cell_angle_alpha 57.39669000
_cell_angle_beta 75.08440000
_cell_angle_gamma 70.28780000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.311605 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94794200
_cell_length_b 2.48102000
_cell_length_c 4.22151684
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.77942425
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.99287221,
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],
[
0.21640632,
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],
[
0.67365445,
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],
[
0.79491836,
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0.5159711
],
[
0.25190759,
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],
[
0.47309007,
0.9867... | [
[
2.397424595498403,
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],
[
0.7584544340707979,
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1.9883623215480155
],
[
0,
0,
4.84442
]
] | [
true,
true,
true
] |
C-176661-8591-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48158000
_cell_length_b 3.68816000
_cell_length_c 4.21960000
_cell_angle_alpha 74.95060000
_cell_angle_beta 89.90189000
_cell_angle_gamma 70.34620000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.309673 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94659077
_cell_length_b 2.48158000
_cell_length_c 4.21960000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.96812852
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.58046399,
0.960527,
0.67035304
],
[
0.32167891,
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0.09910335
],
[
0.10105063,
0.91909,
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],
[
0.78032676,
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],
[
0.90026049,
0.31626849,
0.96881742
],
[
0.35871702,
0.40631797,
0.4... | [
[
2.481576361859515,
0,
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],
[
1.238823001547044,
3.3392772663329007,
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],
[
0,
0,
4.2196
]
] | [
true,
true,
true
] |
C-72701-1899-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94928000
_cell_length_b 4.83750000
_cell_length_c 5.76354000
_cell_angle_alpha 66.20084000
_cell_angle_beta 100.36573000
_cell_angle_gamma 88.36475000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | -154.252398 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.54852068
_cell_length_b 4.83750000
_cell_length_c 2.94928000
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.10531659
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.57842633,
0.51213477,
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],
[
0.57815889,
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0.40775161
],
[
0.09773855,
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0.92143511
],
[
0.09690547999999999,
0.27291573,
0.92171017
],
[
0.69234028,
0.71525011,
0.51908603
],
[
0.34197569,... | [
[
2.9011455908278094,
0,
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],
[
0.49740424223548607,
4.398108405455709,
1.9520854806247565
],
[
0,
0,
5.76354
]
] | [
true,
true,
true
] |
C-176679-1286-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48762000
_cell_length_b 2.48761000
_cell_length_c 6.57671000
_cell_angle_alpha 67.74614000
_cell_angle_beta 79.08109000
_cell_angle_gamma 59.98402000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.542767 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51657122
_cell_length_b 3.51657122
_cell_length_c 3.51657122
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.4670803,
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],
[
0.13377176,
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],
[
0.80018282,
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],
[
0.46674999,
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],
[
0.80072294,
0.85621419,
0.25853033
],
[
0.13411407000000009,
0.1067... | [
[
2.4425847489854022,
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],
[
1.0856100912319535,
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],
[
0,
0,
6.57671
]
] | [
true,
true,
true
] |
C-102915-7408-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43087000
_cell_length_b 4.07727000
_cell_length_c 6.79703000
_cell_angle_alpha 108.95263000
_cell_angle_beta 115.18719000
_cell_angle_gamma 86.84643000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.46037 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20473698
_cell_length_b 2.43087000
_cell_length_c 3.08404715
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.04408588
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.78863023,
0.22551465,
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],
[
0.3709698,
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],
[
0.53869831,
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],
[
0.28863037,
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],
[
0.62082166,
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],
[
0.12097873,
0.89... | [
[
2.1997482870677985,
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],
[
-0.3749121466345995,
3.837962466130736,
-1.324241535286338
],
[
0,
0,
6.79703
]
] | [
true,
true,
true
] |
C-76008-2415-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46312000
_cell_length_b 4.98771000
_cell_length_c 6.69667000
_cell_angle_alpha 63.38295000
_cell_angle_beta 100.60575000
_cell_angle_gamma 90.01410000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | -154.24742 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.37376818
_cell_length_b 2.46312000
_cell_length_c 4.98771000
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.74049215
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.028245,
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],
[
0.7925291,
0.3332573,
0.58996074
],
[
0.54325481,
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],
[
0.11549445,
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0.22857425
],
[
0.90574759,
0.77411958,
0.81255089
],
[
0.34260108,
... | [
[
2.4210422340830813,
0,
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],
[
0.41718102717258093,
4.439559285456247,
2.234619516961768
],
[
0,
0,
6.69667
]
] | [
true,
true,
true
] |
C-90796-891-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67808000
_cell_length_b 3.78465000
_cell_length_c 4.29654000
_cell_angle_alpha 89.15994000
_cell_angle_beta 124.47009000
_cell_angle_gamma 107.39485000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.200935 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78465000
_cell_length_b 4.19439579
_cell_length_c 4.29654000
_cell_angle_alpha 113.14815655
_cell_angle_beta 90.84006000
_cell_angle_gamma 108.56686951
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.8182073,
0.42412962,
0.82661591
],
[
0.31271126,
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0.79747989
],
[
0.63010809,
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],
[
0.31314477,
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0.34532746
],
[
0.62931336,
0.70845501,
0.10950123
],
[
0.94661873,
0.2643279... | [
[
3.8567109293341977,
0,
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],
[
-1.3343113802195403,
3.54120175399367,
0.05548784217084
],
[
0,
0,
4.29654
]
] | [
true,
true,
true
] |
C-96663-8819-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43911000
_cell_length_b 4.22873000
_cell_length_c 6.52398000
_cell_angle_alpha 89.76256000
_cell_angle_beta 79.23673000
_cell_angle_gamma 90.00714000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.254901 | 3 | 3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43911000
_cell_length_b 4.22873000
_cell_length_c 6.52398000
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.76327000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.55893839,
0.81465623,
0.4246803
],
[
0.37001429,
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0.8302644
],
[
0.05356641,
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0.43759507
],
[
0.69246088,
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0.18001211
],
[
0.87461232,
0.65669943,
0.81855549
],
[
0.02577512,
0.31815... | [
[
2.396199155933405,
0,
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],
[
-0.0038676985068400193,
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0.017524271173419863
],
[
0,
0,
6.52398
]
] | [
true,
true,
true
] |
C-96672-9795-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48312000
_cell_length_b 3.63064000
_cell_length_c 7.32306000
_cell_angle_alpha 119.73560000
_cell_angle_beta 90.00217000
_cell_angle_gamma 89.99920000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | -154.297055 | 51 | 51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48312000
_cell_length_b 3.63064000
_cell_length_c 6.35878529
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.3160188100000001,
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],
[
0.31620638,
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],
[
0.81643169,
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],
[
0.81656819,
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0.24555852
],
[
0.81628508,
0.15118624,
0.85638086
],
[
0.3164408,
0.85096... | [
[
2.4831199982190904,
0,
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],
[
-0.000017509229270684684,
3.152570031546769,
-1.8007912165175146
],
[
0,
0,
7.32306
]
] | [
true,
true,
true
] |
C-9620-6892-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97913000
_cell_length_b 4.30411000
_cell_length_c 4.84998000
_cell_angle_alpha 84.72388000
_cell_angle_beta 82.11366000
_cell_angle_gamma 67.72619000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.427201 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43021466
_cell_length_b 4.19573225
_cell_length_c 2.97913000
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.22714478
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.96653079,
0.89106805,
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],
[
0.96648086,
0.89111166,
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],
[
0.80087814,
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0.93084283
],
[
0.30034783,
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],
[
0.80092151,
0.0584297,
0.43084662
],
[
0.46658944,
0.3911... | [
[
2.9509539947527936,
0,
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],
[
1.5921535854865336,
3.9791660644542484,
0.39578691718911246
],
[
0,
0,
4.84998
]
] | [
true,
true,
true
] |
C-176685-9184-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64211000
_cell_length_b 3.42975000
_cell_length_c 4.83023000
_cell_angle_alpha 122.66702000
_cell_angle_beta 67.64276000
_cell_angle_gamma 119.87714000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.120246 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42975000
_cell_length_b 3.54725901
_cell_length_c 4.14856560
_cell_angle_alpha 77.07939688
_cell_angle_beta 78.56321615
_cell_angle_gamma 62.90858352
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.84921735,
0.78794674,
0.41328311
],
[
0.06388854,
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],
[
0.12022403,
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],
[
0.46515835,
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],
[
0.90539763,
0.7864674,
0.91533298
],
[
0.5039153,
0.78854917,
... | [
[
3.3683332104553094,
0,
1.3853868179839992
],
[
-1.0859631011657984,
2.6752243809868057,
-1.851227624248332
],
[
0,
0,
4.83023
]
] | [
true,
true,
true
] |
C-73631-2702-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08656000
_cell_length_b 3.99484000
_cell_length_c 5.58715000
_cell_angle_alpha 82.23913000
_cell_angle_beta 119.85025000
_cell_angle_gamma 108.51357000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.436519 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20044412
_cell_length_b 2.42854626
_cell_length_c 3.20369645
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.93350988
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.21826036,
0.81225444,
0.05080529
],
[
0.55353832,
0.14317803,
0.05047994
],
[
0.71599869,
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],
[
0.3025211,
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0.30044653
],
[
0.05108856,
0.1435617,
0.55010658
],
[
0.96755443,
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0... | [
[
2.6770637996281352,
0,
-1.5362883994616938
],
[
-1.1529313479373424,
3.7866185553444454,
0.5394588481659479
],
[
0,
0,
5.58715
]
] | [
true,
true,
true
] |
C-96682-5217-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66152000
_cell_length_b 4.20260000
_cell_length_c 4.19798000
_cell_angle_alpha 119.97028000
_cell_angle_beta 128.05131000
_cell_angle_gamma 77.81593000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.426052 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42467548
_cell_length_b 2.42443202
_cell_length_c 2.96942489
_cell_angle_alpha 95.13474273
_cell_angle_beta 100.46339992
_cell_angle_gamma 119.93054666
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.87642591,
0.94850359,
0.37901821
],
[
0.87650932,
0.94860529,
0.71226102
],
[
0.87649919,
0.61520394,
0.71241442
],
[
0.87655529,
0.61524347,
0.045663730000000013
],
[
0.87657645,
0.2818578,
0.04578496
],
[
0.87656383,
0.281... | [
[
2.883297226767136,
0,
-2.2568397844146895
],
[
-0.5168986002466256,
3.6037664384278294,
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],
[
0,
0,
4.19798
]
] | [
true,
true,
true
] |
C-53820-5674-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48481000
_cell_length_b 4.17460000
_cell_length_c 6.17730000
_cell_angle_alpha 90.00153000
_cell_angle_beta 113.90048000
_cell_angle_gamma 90.02744000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | -154.193535 | 25 | 25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48481000
_cell_length_b 4.17460000
_cell_length_c 5.64762842
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.36760491,
0.42038617,
0.00421938
],
[
0.99887373,
0.92489925,
0.13433945
],
[
0.8751088,
0.54996554,
0.50739682
],
[
0.99882652,
0.5517518,
0.13448336
],
[
0.13478508,
0.90062238,
0.77167262
],
[
0.25376762,
0.42152924,
... | [
[
2.2717389367168535,
0,
-1.0067188979574098
],
[
-0.002236210943063135,
4.174599399575196,
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],
[
0,
0,
6.1773
]
] | [
true,
true,
true
] |
C-157717-1262-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45217000
_cell_length_b 3.33250000
_cell_length_c 9.40976000
_cell_angle_alpha 84.21950000
_cell_angle_beta 90.02416000
_cell_angle_gamma 68.20707000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.252138 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18870335
_cell_length_b 2.45217000
_cell_length_c 9.40976000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.23670658
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.69993234,
0.39822751,
0.5191471
],
[
0.26962565,
0.25804683,
0.15136095
],
[
0.18997613,
0.41916403,
0.59058301
],
[
0.71936631,
0.35261274,
0.37043618
],
[
0.38258021,
0.02920019000000007,
0.85795303
],
[
0.17878823,
0.4429... | [
[
2.452169781993638,
0,
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],
[
1.2373431375787292,
3.076017367946709,
0.33564171668168546
],
[
0,
0,
9.40976
]
] | [
true,
true,
true
] |
C-176654-3153-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44808000
_cell_length_b 5.85555000
_cell_length_c 5.58182000
_cell_angle_alpha 59.76776000
_cell_angle_beta 77.30729000
_cell_angle_gamma 65.25587000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.18036 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.89082970
_cell_length_b 2.44808000
_cell_length_c 5.31792966
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.67746935
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.83507431,
0.67288595,
0.4039647
],
[
0.99244764,
0.23897247,
0.95732259
],
[
0.27923904,
0.9490707899999999,
0.96335238
],
[
0.88762095,
0.9098813,
0.82456273
],
[
0.80153324,
0.55447531,
0.7076968
],
[
0.33195732,
0.1865507... | [
[
2.388255064760739,
0,
0.537897231861884
],
[
1.8482981269959207,
4.709432399985054,
2.948305667025451
],
[
0,
0,
5.58182
]
] | [
true,
true,
true
] |
C-9646-232-63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48462000
_cell_length_b 4.67780000
_cell_length_c 4.08675000
_cell_angle_alpha 96.68474000
_cell_angle_beta 89.99540000
_cell_angle_gamma 105.44199000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | -154.367814 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01787008
_cell_length_b 2.48462000
_cell_length_c 4.08675000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.93502238
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.95462696,
0.31320961,
0.17978933
],
[
0.89581376,
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0.82426397
],
[
0.72443822,
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0.89253576
],
[
0.11351364,
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0.36149619
],
[
0.38194913,
0.16900744,
0.29862719
],
[
0.44016504,
0.2832... | [
[
2.4846199919924365,
0,
0.000199478078225814
],
[
-1.245479461523677,
4.475945295165738,
-0.5445249908005891
],
[
0,
0,
4.08675
]
] | [
true,
true,
true
] |
C-152587-3980-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27774000
_cell_length_b 3.27937000
_cell_length_c 5.56821000
_cell_angle_alpha 89.67002000
_cell_angle_beta 89.66048000
_cell_angle_gamma 81.14487000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.260373 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98067797
_cell_length_b 4.26480260
_cell_length_c 5.56821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.44070184
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.9380084,
0.75941582,
0.68796444
],
[
0.90931639,
0.72894424,
0.21946963
],
[
0.66445872,
0.48615636,
0.83076775
],
[
0.29790836,
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0.68770205
],
[
0.447647,
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0.45406986
],
[
0.18034814,
0.002976... | [
[
3.27768245220416,
0,
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],
[
0.5047121398472217,
3.2402432856823453,
0.018886566160083308
],
[
0,
0,
5.56821
]
] | [
true,
true,
true
] |
C-177280-5724-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45885000
_cell_length_b 5.77600000
_cell_length_c 7.55007000
_cell_angle_alpha 60.07500000
_cell_angle_beta 81.91673000
_cell_angle_gamma 87.22127000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.082884 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45885000
_cell_length_b 5.77600000
_cell_length_c 6.84510328
_cell_angle_alpha 107.07189748
_cell_angle_beta 96.55669386
_cell_angle_gamma 92.77873000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | [
[
0.44593431,
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],
[
0.51669965,
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],
[
0.54323841,
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],
[
0.9676891,
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],
[
0.58268692,
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],
[
0.09432735,
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... | [
[
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],
[
-0.1264081437844191,
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],
[
0,
0,
7.55007
]
] | [
true,
true,
true
] |
C-90811-1769-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30757000
_cell_length_b 4.27802000
_cell_length_c 7.10948000
_cell_angle_alpha 54.14623000
_cell_angle_beta 61.20890000
_cell_angle_gamma 73.85797000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.116507 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30757000
_cell_length_b 4.27802000
_cell_length_c 5.41985248
_cell_angle_alpha 79.00778126
_cell_angle_beta 78.58254549
_cell_angle_gamma 73.85797000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.7683626,
0.32650931,
0.52105961
],
[
0.69427666,
0.32817608,
0.96301022
],
[
0.39364501,
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],
[
0.21226527,
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0.39712409
],
[
0.35003242,
0.64869281,
0.88389397
],
[
0.71384918,
0.06513526,
... | [
[
2.8986931657041812,
0,
1.5929837525850266
],
[
-0.01988204568891638,
3.4673402410047136,
2.505715761567659
],
[
0,
0,
7.10948
]
] | [
true,
true,
true
] |
C-13893-8599-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62367000
_cell_length_b 2.83337000
_cell_length_c 4.81797000
_cell_angle_alpha 84.90278000
_cell_angle_beta 112.08675000
_cell_angle_gamma 97.55562000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | -154.146651 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62367000
_cell_length_b 8.92881244
_cell_length_c 2.83337000
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.55562000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.70616898,
0.16271035,
0.39466336
],
[
0.32514674,
0.16218454,
0.39470465
],
[
0.76537134,
0.16218869999999996,
0.89438885
],
[
0.36032797,
0.16254647,
0.70300539
],
[
0.97897948,
0.16166016,
0.7029023
],
[
0.92007899,
0.1623... | [
[
3.357749188436382,
0,
-1.362536111981924
],
[
-0.2999102081160343,
2.8061841827959824,
0.2517335023262538
],
[
0,
0,
4.81797
]
] | [
true,
true,
true
] |
C-150699-6622-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45637000
_cell_length_b 7.11258000
_cell_length_c 7.73614000
_cell_angle_alpha 65.77301000
_cell_angle_beta 99.27453000
_cell_angle_gamma 83.55453000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.181727 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45637000
_cell_length_b 7.11258000
_cell_length_c 7.73022844
_cell_angle_alpha 63.49104960
_cell_angle_beta 80.99774890
_cell_angle_gamma 83.55453000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | [
[
0.48984471,
0.87320682,
0.17912403
],
[
0.558821,
0.07263489,
0.77523825
],
[
0.82287151,
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],
[
0.1207301,
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0.48964153
],
[
0.12563501,
0.54038548,
0.28400342
],
[
0.8129928399999999,
0.4201377... | [
[
2.424258998804333,
0,
-0.3958811483465887
],
[
1.2856344838914742,
6.357462267079801,
2.9186660913653117
],
[
0,
0,
7.73614
]
] | [
true,
true,
true
] |
C-34643-7107-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48756000
_cell_length_b 4.76294000
_cell_length_c 5.31212000
_cell_angle_alpha 63.09856000
_cell_angle_beta 62.09592000
_cell_angle_gamma 58.48080000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.362246 | 10 | 10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06024050
_cell_length_b 2.48756000
_cell_length_c 4.69449231
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.01155511
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.86032976,
0.89863987,
0.5992931
],
[
0.51629821,
0.44015494,
0.9020534
],
[
0.74711252,
0.24708958,
0.3638809
],
[
0.1032559099999999,
0.23886087,
0.016542099999999893
],
[
0.01696657,
0.47239344,
0.36887149
],
[
0.09237056,
... | [
[
2.1983371371806393,
0,
1.164160034055641
],
[
1.6763599652586247,
3.9027268803429673,
2.15502612697075
],
[
0,
0,
5.31212
]
] | [
true,
true,
true
] |
C-157691-3994-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45424000
_cell_length_b 4.47124000
_cell_length_c 7.05104000
_cell_angle_alpha 87.39195000
_cell_angle_beta 80.93604000
_cell_angle_gamma 75.78664000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.107372 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45424000
_cell_length_b 4.47124000
_cell_length_c 7.05104000
_cell_angle_alpha 87.39195000
_cell_angle_beta 80.93604000
_cell_angle_gamma 75.78664000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.98337186,
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],
[
0.54520565,
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],
[
0.78826528,
0.63897064,
0.93636024
],
[
0.02985796,
0.57714793,
0.5122294
],
[
0.55121638,
0.45463759,
0.58289186
],
[
0.20983682,
0.77643265,
0... | [
[
2.4235941394089036,
0,
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],
[
1.0792636664333248,
4.334256866433322,
0.20345636311625243
],
[
0,
0,
7.05104
]
] | [
true,
true,
true
] |
C-80191-3962-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44032000
_cell_length_b 4.83720000
_cell_length_c 4.25193000
_cell_angle_alpha 90.05547000
_cell_angle_beta 90.06837000
_cell_angle_gamma 134.86614000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | -154.12251 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83720000
_cell_length_b 4.87672964
_cell_length_c 4.25193000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.05547000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.99646392,
0.80029302,
0.61522201
],
[
0.68414113,
0.86684694,
0.78293426
],
[
0.83366048,
0.95413058,
0.1186738
],
[
0.83320334,
0.2045025,
0.28000536
],
[
0.84931633,
0.46181516,
0.11846688
],
[
0.68382356,
0.14378619,
... | [
[
3.4403175506283437,
0,
-0.004105269612835994
],
[
-3.412424499823717,
3.428387513390708,
-0.004683057711492712
],
[
0,
0,
4.25193
]
] | [
true,
true,
true
] |
C-189709-289-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44094000
_cell_length_b 2.54908000
_cell_length_c 7.71005000
_cell_angle_alpha 118.02238000
_cell_angle_beta 73.25978000
_cell_angle_gamma 87.14599000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | -154.074973 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44094000
_cell_length_b 2.54908000
_cell_length_c 6.47863582
_cell_angle_alpha 79.37290133
_cell_angle_beta 89.17510409
_cell_angle_gamma 87.14599000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.46895612,
0.48696892,
0.43582247
],
[
0.64291336,
0.9890134,
0.76531276
],
[
0.03760815,
0.1531661,
0.87332408
],
[
0.69995354,
0.14577241,
0.20646152
],
[
0.86380891,
0.65141468,
0.54371293
],
[
0.80615201,
0.49403829,
... | [
[
2.3374942809029,
0,
0.7030708146027921
],
[
0.492752514583239,
2.1956226831411394,
-1.1975996155009396
],
[
0,
0,
7.71005
]
] | [
true,
true,
true
] |
C-170898-6159-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09071000
_cell_length_b 4.85615000
_cell_length_c 4.74049000
_cell_angle_alpha 105.47607000
_cell_angle_beta 106.75225000
_cell_angle_gamma 112.10975000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
... | -154.446448 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42798324
_cell_length_b 2.42798324
_cell_length_c 8.40969085
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.8581476,
0.04670105,
0.53428915
],
[
0.35957016,
0.04693683,
0.03419769
],
[
0.85815848,
0.54671177,
0.53427968
],
[
0.69061045,
0.71303501,
0.36821486
],
[
0.69057748,
0.21303335,
0.36821016
],
[
0.18871065,
0.21270336,
... | [
[
2.959540399343013,
0,
-0.8908473094512879
],
[
-2.298820982458225,
4.076583129271693,
-1.2957950853615763
],
[
0,
0,
4.74049
]
] | [
true,
true,
true
] |
C-57133-9728-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43888000
_cell_length_b 4.83125000
_cell_length_c 8.76224000
_cell_angle_alpha 85.06958000
_cell_angle_beta 82.04823000
_cell_angle_gamma 59.65622000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.251485 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.35598595
_cell_length_b 2.43888000
_cell_length_c 4.16941642
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.07653148
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.74473721,
0.1408336699999999,
0.82157704
],
[
0.75641407,
0.40307734,
0.26912118
],
[
0.11866163,
0.05596869,
0.23827161
],
[
0.22197347,
0.03871064,
0.06666345
],
[
0.0727651199999999,
0.32798992,
0.79054418
],
[
0.74099113,
... | [
[
2.415429851614953,
0,
0.3373933703073713
],
[
2.4063811717278756,
4.168680064596795,
0.41522612861768493
],
[
0,
0,
8.76224
]
] | [
true,
true,
true
] |
C-73671-1897-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45636000
_cell_length_b 3.66196000
_cell_length_c 6.47468000
_cell_angle_alpha 73.11503000
_cell_angle_beta 79.03665000
_cell_angle_gamma 70.43840000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.286203 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90119970
_cell_length_b 2.45636000
_cell_length_c 6.44656696
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.07042776
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.83461924,
0.90577635,
0.98525532
],
[
0.61032692,
0.30400847,
0.03630871
],
[
0.4580639,
0.74518368,
0.89826572
],
[
0.82677267,
0.67303214,
0.23278233
],
[
0.10481838,
0.79470358,
0.55585256
],
[
0.55508205,
0.7860924,
... | [
[
2.4115290623162293,
0,
0.467153113233989
],
[
1.0428504327090677,
3.3453139099330502,
1.0636206375428041
],
[
0,
0,
6.47468
]
] | [
true,
true,
true
] |
C-172967-546-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47969000
_cell_length_b 3.68914000
_cell_length_c 4.89598000
_cell_angle_alpha 92.80397000
_cell_angle_beta 120.46398000
_cell_angle_gamma 109.61830000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.31644 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94997321
_cell_length_b 2.47969000
_cell_length_c 4.22008125
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.65900020
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.73662602,
0.32251552,
0.85632738
],
[
0.9947183,
0.28474789,
0.63430001
],
[
0.56641809,
0.83957274,
0.42800438
],
[
0.11967465,
0.68287291,
0.55928178
],
[
0.16536285,
0.76751166,
0.06281027
],
[
0.61287749,
0.92472978,
... | [
[
2.1373639925277232,
0,
-1.2571943602903857
],
[
-1.5431729139108523,
3.3460128891489784,
-0.1804689530661651
],
[
0,
0,
4.89598
]
] | [
true,
true,
true
] |
C-13919-5282-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49377000
_cell_length_b 5.58591000
_cell_length_c 5.58147000
_cell_angle_alpha 60.34651000
_cell_angle_beta 63.49445000
_cell_angle_gamma 63.50848000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.243904 | 65 | 65 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61291030
_cell_length_b 8.26917836
_cell_length_c 2.49377000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.8868105,
0.012232,
0.05510903
],
[
0.25452553,
0.68570143,
0.5141515
],
[
0.25651791,
0.82798459,
0.86977831
],
[
0.40194766,
0.36808138,
0.68369905
],
[
0.25760755,
0.55520975,
0.14169892
],
[
0.25402323,
0.19900709,
0.... | [
[
2.231652668490111,
0,
1.1129308963816973
],
[
1.4061014195017496,
4.646237135688139,
2.763647916274365
],
[
0,
0,
5.58147
]
] | [
true,
true,
true
] |
C-136210-9760-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07389000
_cell_length_b 2.43105000
_cell_length_c 6.40838000
_cell_angle_alpha 79.30188000
_cell_angle_beta 80.45686000
_cell_angle_gamma 108.55747000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | -154.447861 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21501663
_cell_length_b 2.42123404
_cell_length_c 3.07389000
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.95132353
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.1686392699999999,
0.66547679,
0.50223671
],
[
0.16939561,
0.44263645,
0.94701713
],
[
0.1693385,
0.77654899,
0.28023265
],
[
0.16744297,
0.33179648,
0.16922808
],
[
0.17101144,
0.1103898,
0.61308802
],
[
0.1692316,
0.9989935... | [
[
3.0313505956872286,
0,
0.5096207394981903
],
[
-0.8604217157579849,
2.2284566675281,
0.45128644395953366
],
[
0,
0,
6.40838
]
] | [
true,
true,
true
] |
C-176683-1873-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48734000
_cell_length_b 3.51754000
_cell_length_c 4.30524000
_cell_angle_alpha 114.10426000
_cell_angle_beta 106.79830000
_cell_angle_gamma 89.98361000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | -154.545668 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51660368
_cell_length_b 3.51660368
_cell_length_c 3.51660368
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.0767154000000001,
0.82020307,
0.19332701
],
[
0.74338207,
0.48686973,
0.52666035
],
[
0.5765809,
0.07051093,
0.19337829
],
[
0.41004873,
0.1535364,
0.85999368
],
[
0.24324757,
0.7371776,
0.52671162
],
[
0.90991423,
0.4038442... | [
[
2.381200408739459,
0,
-0.7188496984899095
],
[
-0.43262468281545896,
3.1815446249561683,
-1.4365574596344342
],
[
0,
0,
4.30524
]
] | [
true,
true,
true
] |
C-152601-7805-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45505000
_cell_length_b 2.53411000
_cell_length_c 6.38348000
_cell_angle_alpha 97.05970000
_cell_angle_beta 90.78107000
_cell_angle_gamma 88.28707000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | -154.077789 | 10 | 10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53411000
_cell_length_b 2.45505000
_cell_length_c 6.38348000
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.05970000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.36446561,
0.03409682999999997,
0.12760147
],
[
0.36570936,
0.93765779,
0.89620103
],
[
0.36863213,
0.40657291,
0.79251216
],
[
0.36933715,
0.30577967,
0.56120362
],
[
0.86765209,
0.23821182,
0.45477946
],
[
0.86615846,
0.099... | [
[
2.4548218826751045,
0,
-0.03346680205001713
],
[
0.07151014890120115,
2.5138810864344303,
-0.31145091743543885
],
[
0,
0,
6.38348
]
] | [
true,
true,
true
] |
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