Dataset Viewer
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
_chemical_formula_sum C6
_cell_volume 34.99453900
_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 1.01706897 0.71072668 0.70544499 1
C C1 1 0.68025235 0.06989044 1.00318540 1
C C2 1 0.14234414 0.62471612 0.20939241 1
C C3 1 0.34433233 0.10871703 0.78081493 1
C C4 1 -0.11663885 0.55405962 0.57440517 1
C C5 1 0.00817595 0.46805771 0.07810120 1
| -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
_chemical_formula_sum C12
_cell_volume 69.98910094
_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 0.93945289 0.50000000 0.81367190 1.0
C C1 1 0.25987101 0.50000000 0.11141230 1.0
C C2 1 0.98245817 0.00000000 0.31761931 1.0
C C3 1 0.24012899 0.00000000 0.88858770 1.0
C C4 1 0.01754183 0.00000000 0.68238069 1.0
C C5 1 0.06054711 0.50000000 0.18632810 1.0
C C6 1 0.43945289 0.00000000 0.81367190 1.0
C C7 1 0.75987101 0.00000000 0.11141230 1.0
C C8 1 0.48245817 0.50000000 0.31761931 1.0
C C9 1 0.74012899 0.50000000 0.88858770 1.0
C C10 1 0.51754183 0.50000000 0.68238069 1.0
C C11 1 0.56054711 0.00000000 0.18632810 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.01706896999999996,
0.71072668,
0.70544499
],
[
0.68025235,
0.06989044,
0.003185400000000005
],
[
0.14234414,
0.62471612,
0.20939241
],
[
0.34433233,
0.10871703,
0.78081493
],
[
0.88336115,
0.55405962,
0.57440517
],
[
0.00817595,
0.46805771,
0.0781012
]
] | [
[
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
_chemical_formula_sum C10
_cell_volume 56.44264567
_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 0.63628756 0.17653474 0.74659929 1
C C1 1 0.07535339 0.47745056 0.26783806 1
C C2 1 0.47656240 0.62130397 0.17699556 1
C C3 1 0.06673747 -0.03265767 0.30664321 1
C C4 1 0.46932917 0.11075260 0.21501637 1
C C5 1 0.76118709 0.95179661 0.94805867 1
C C6 1 0.03982870 0.87451288 0.54687266 1
C C7 1 0.90702757 0.41074852 0.73684904 1
C C8 1 0.78466636 0.63535708 0.53492922 1
C C9 1 0.50570438 0.71315951 0.93646533 1
| -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
_chemical_formula_sum C20
_cell_volume 112.88529980
_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 0.75239823 0.00000000 0.38289311 1.0
C C1 1 0.51301762 0.50000000 0.68380893 1.0
C C2 1 0.46759637 0.00000000 0.82766234 1.0
C C3 1 0.53240363 0.00000000 0.17233766 1.0
C C4 1 0.48698238 0.50000000 0.31619107 1.0
C C5 1 0.85312792 0.00000000 0.15815498 1.0
C C6 1 0.65253492 0.00000000 0.08087125 1.0
C C7 1 0.74760177 0.50000000 0.61710689 1.0
C C8 1 0.64687208 0.50000000 0.84184502 1.0
C C9 1 0.84746508 0.50000000 0.91912875 1.0
C C10 1 0.25239823 0.50000000 0.38289311 1.0
C C11 1 0.01301762 0.00000000 0.68380893 1.0
C C12 1 0.96759636 0.50000000 0.82766234 1.0
C C13 1 0.03240363 0.50000000 0.17233766 1.0
C C14 1 0.98698238 0.00000000 0.31619107 1.0
C C15 1 0.35312792 0.50000000 0.15815498 1.0
C C16 1 0.15253492 0.50000000 0.08087125 1.0
C C17 1 0.24760177 0.00000000 0.61710689 1.0
C C18 1 0.14687208 0.00000000 0.84184502 1.0
C C19 1 0.34746508 0.00000000 0.91912875 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.63628756,
0.17653474,
0.74659929
],
[
0.07535339,
0.47745056,
0.26783806
],
[
0.4765624,
0.62130397,
0.17699556
],
[
0.06673747,
0.96734233,
0.30664321
],
[
0.46932917,
0.1107526,
0.21501637
],
[
0.76118709,
0.95179661,
0.94805867
],
[
0.0398287,
0.87451288,
0.54687266
],
[
0.90702757,
0.41074852,
0.73684904
],
[
0.78466636,
0.63535708,
0.53492922
],
[
0.50570438,
0.71315951,
0.93646533
]
] | [
[
2.4348746364525793,
0,
0.5203732548468644
],
[
2.5468397761154153,
3.8986270799693084,
-0.002673990717687599
],
[
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
_chemical_formula_sum C10
_cell_volume 58.45546221
_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 0.56087068 0.98174403 0.47974027 1
C C1 1 -0.00468803 0.20581332 0.57242993 1
C C2 1 0.10601614 0.54447837 0.11818192 1
C C3 1 0.24636631 0.94304704 0.81685708 1
C C4 1 1.35930436 0.00018133 0.08565585 1
C C5 1 0.27834010 0.35580160 0.27822078 1
C C6 1 0.82177471 0.43862322 0.45647310 1
C C7 1 1.09775665 0.28398424 0.84967659 1
C C8 1 0.52976238 0.76893040 0.19162340 1
C C9 1 0.73345471 0.79690556 0.64274427 1
| -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
_chemical_formula_sum C20
_cell_volume 116.91252833
_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 0.93912932 0.50000000 0.52025973 1.0
C C1 1 0.00481913 0.00000000 0.42757007 1.0
C C2 1 0.90127567 0.00000000 0.88181808 1.0
C C3 1 0.75122242 0.00000000 0.18314292 1.0
C C4 1 0.14539018 0.50000000 0.91434415 1.0
C C5 1 0.72691785 0.00000000 0.72177922 1.0
C C6 1 0.17920250 0.00000000 0.54352690 1.0
C C7 1 0.90528126 0.00000000 0.15032341 1.0
C C8 1 0.97678094 0.50000000 0.80837660 1.0
C C9 1 0.76520809 0.50000000 0.35725573 1.0
C C10 1 0.43912932 0.00000000 0.52025973 1.0
C C11 1 0.50481913 0.50000000 0.42757007 1.0
C C12 1 0.40127567 0.50000000 0.88181808 1.0
C C13 1 0.25122242 0.50000000 0.18314292 1.0
C C14 1 0.64539018 0.00000000 0.91434415 1.0
C C15 1 0.22691785 0.50000000 0.72177922 1.0
C C16 1 0.67920250 0.50000000 0.54352690 1.0
C C17 1 0.40528126 0.50000000 0.15032341 1.0
C C18 1 0.47678094 0.00000000 0.80837660 1.0
C C19 1 0.26520809 0.00000000 0.35725573 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.56087068,
0.98174403,
0.47974027
],
[
0.99531197,
0.20581332,
0.57242993
],
[
0.10601614,
0.54447837,
0.11818192
],
[
0.24636631,
0.94304704,
0.81685708
],
[
0.3593043600000001,
0.00018133,
0.08565585
],
[
0.2783401,
0.3558016,
0.27822078
],
[
0.82177471,
0.43862322,
0.4564731
],
[
0.09775665,
0.28398424,
0.84967659
],
[
0.52976238,
0.7689304,
0.1916234
],
[
0.73345471,
0.79690556,
0.64274427
]
] | [
[
2.392142590976404,
0,
-0.48934144197757967
],
[
0.738247548829165,
4.100700872890864,
-2.3800733576551463
],
[
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
_chemical_formula_sum C20
_cell_volume 111.15331676
_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 0.99425098 -0.05270840 0.87298760 1
C C1 1 0.20780895 0.98257598 0.48645625 1
C C2 1 0.55903991 0.76830293 0.66196963 1
C C3 1 0.98045613 0.87377968 0.21382739 1
C C4 1 0.54531871 0.40571605 0.62029106 1
C C5 1 0.70048026 0.20680529 0.48557149 1
C C6 1 0.14597751 0.31635265 0.87666066 1
C C7 1 0.70956686 -0.05319318 1.01440936 1
C C8 1 0.55630748 0.78170833 0.80820666 1
C C9 1 0.97056021 0.28574060 0.67845460 1
C C10 1 -0.07019528 0.23869702 0.25287497 1
C C11 1 -0.20381595 0.43478246 0.39097401 1
C C12 1 0.08176142 0.93163262 0.62383187 1
C C13 1 1.13574889 0.44150227 1.01530047 1
C C14 1 0.70770196 0.42040658 0.81350039 1
C C15 1 0.47735730 0.36638362 0.19963017 1
C C16 1 1.29694166 0.66063079 0.39252762 1
C C17 1 0.14328388 0.80094160 1.06294396 1
C C18 1 0.60348283 0.30110751 0.06362084 1
C C19 1 0.43587779 0.71862349 0.25595082 1
| -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
_chemical_formula_sum C20
_cell_volume 111.15331676
_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 0.13276142 0.05270840 0.87298760 1.0
C C1 1 0.30573480 0.01742402 0.48645625 1.0
C C2 1 0.77899046 0.23169707 0.66196963 1.0
C C3 1 0.80571648 0.12622032 0.21382739 1.0
C C4 1 0.83439023 0.59428395 0.62029106 1.0
C C5 1 0.81394825 0.79319471 0.48557149 1.0
C C6 1 0.97736183 0.68364735 0.87666066 1.0
C C7 1 0.27602378 0.05319318 0.01440936 1.0
C C8 1 0.63548586 0.21829167 0.80820666 1.0
C C9 1 0.35098519 0.71425940 0.67845460 1.0
C C10 1 0.81732031 0.76130298 0.25287497 1.0
C C11 1 0.81284194 0.56521754 0.39097401 1.0
C C12 1 0.29440671 0.06836738 0.62383187 1.0
C C13 1 0.84895064 0.55849773 0.01530047 1.0
C C14 1 0.47879765 0.57959342 0.81350039 1.0
C C15 1 0.32301253 0.63361638 0.19963017 1.0
C C16 1 0.31053072 0.33936921 0.39252762 1.0
C C17 1 0.79377216 0.19905840 0.06294396 1.0
C C18 1 0.33289633 0.69889249 0.06362084 1.0
C C19 1 0.30817139 0.28137651 0.25595082 1.0
| [
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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0.8729876
],
[
0.20780895,
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],
[
0.55903991,
0.76830293,
0.66196963
],
[
0.98045613,
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0.21382739
],
[
0.54531871,
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],
[
0.70048026,
0.20680529,
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],
[
0.14597751,
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],
[
0.70956686,
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0.014409359999999927
],
[
0.55630748,
0.78170833,
0.80820666
],
[
0.97056021,
0.2857406,
0.6784546
],
[
0.92980472,
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0.25287497
],
[
0.79618405,
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],
[
0.08176142,
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[
0.1357488899999999,
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],
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0.70770196,
0.42040658,
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],
[
0.4773573,
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[
0.2969416600000001,
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],
[
0.14328388,
0.8009416,
0.06294395999999991
],
[
0.60348283,
0.30110751,
0.06362084
],
[
0.43587779,
0.71862349,
0.25595082
]
] | [
[
2.415448211278161,
0,
0.5404867908035615
],
[
0.180584032650739,
4.114683821300353,
-0.7663238915632988
],
[
0,
0,
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
_chemical_formula_sum C6
_cell_volume 43.34806182
_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 0.35890301 0.71636072 -0.04863116 1
C C1 1 0.35903523 0.41031263 0.67934984 1
C C2 1 0.35837196 0.21649154 0.89199672 1
C C3 1 0.35956628 -0.08981820 0.73872197 1
C C4 1 0.35652350 0.41000961 0.29657729 1
C C5 1 0.36141474 0.71666373 0.33414139 1
| -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
_chemical_formula_sum C12
_cell_volume 86.73912004
_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 0.68997891 0.17303047 0.49874413 1.0
C C1 1 0.81002109 0.32696953 0.50125587 1.0
C C2 1 0.50000000 0.42296506 0.50000000 1.0
C C3 1 0.00000000 0.07703494 0.50000000 1.0
C C4 1 0.18997891 0.32696953 0.49874413 1.0
C C5 1 0.31002109 0.17303047 0.50125587 1.0
C C6 1 0.18997891 0.67303047 0.49874413 1.0
C C7 1 0.31002109 0.82696953 0.50125587 1.0
C C8 1 0.00000000 0.92296506 0.50000000 1.0
C C9 1 0.50000000 0.57703494 0.50000000 1.0
C C10 1 0.68997891 0.82696953 0.49874413 1.0
C C11 1 0.81002109 0.67303047 0.50125587 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.35890301,
0.71636072,
0.95136884
],
[
0.35903523,
0.41031263,
0.67934984
],
[
0.35837196,
0.21649154,
0.89199672
],
[
0.35956628,
0.9101818,
0.73872197
],
[
0.3565235,
0.41000961,
0.29657729
],
[
0.36141474,
0.71666373,
0.33414139
]
] | [
[
2.662422662989996,
0,
-2.1065446977449254
],
[
-0.1404209681528619,
4.458090010616811,
-1.826470546530005
],
[
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
_chemical_formula_sum C14
_cell_volume 89.22094520
_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 0.79319063 0.75164920 0.50167715 1
C C1 1 0.92914556 0.01359753 1.23955906 1
C C2 1 0.29882896 1.00669402 0.24672037 1
C C3 1 0.43484571 -0.00660858 0.93996386 1
C C4 1 0.42363742 0.76146923 0.49182577 1
C C5 1 -0.21426580 0.28554450 0.30859291 1
C C6 1 0.36825967 0.29477952 0.77952112 1
C C7 1 0.93591250 0.47736558 0.43605272 1
C C8 1 0.78567653 0.94405452 -0.03227782 1
C C9 1 0.28790823 0.77196915 0.80058604 1
C C10 1 0.28791864 0.45300393 0.48067330 1
C C11 1 0.36841926 0.47322437 0.95859398 1
C C12 1 0.43496050 0.31287983 0.25987177 1
C C13 1 -0.06412471 0.81644950 0.77597978 1
| -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
_chemical_formula_sum C28
_cell_volume 178.44189328
_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 0.86902583 0.00000000 0.93202253 1.0
C C1 1 0.63097417 0.50000000 0.06797747 1.0
C C2 1 0.62402664 0.50000000 0.43766087 1.0
C C3 1 0.77075359 0.65998554 0.57367762 1.0
C C4 1 0.87597336 0.00000000 0.56233913 1.0
C C5 1 0.73251561 0.32959447 0.92456611 1.0
C C6 1 0.50000000 0.08951286 0.50000000 1.0
C C7 1 0.76748439 0.17040553 0.07543389 1.0
C C8 1 0.73251561 0.67040553 0.92456611 1.0
C C9 1 0.72924641 0.84001446 0.42632238 1.0
C C10 1 0.72924641 0.15998554 0.42632238 1.0
C C11 1 0.50000000 0.91048714 0.50000000 1.0
C C12 1 0.77075359 0.34001446 0.57367762 1.0
C C13 1 0.76748439 0.82959447 0.07543389 1.0
C C14 1 0.36902583 0.50000000 0.93202253 1.0
C C15 1 0.13097417 0.00000000 0.06797747 1.0
C C16 1 0.12402664 0.00000000 0.43766087 1.0
C C17 1 0.27075359 0.15998554 0.57367762 1.0
C C18 1 0.37597336 0.50000000 0.56233913 1.0
C C19 1 0.23251561 0.82959447 0.92456611 1.0
C C20 1 0.00000000 0.58951286 0.50000000 1.0
C C21 1 0.26748439 0.67040553 0.07543389 1.0
C C22 1 0.23251561 0.17040553 0.92456611 1.0
C C23 1 0.22924641 0.34001446 0.42632238 1.0
C C24 1 0.22924641 0.65998554 0.42632238 1.0
C C25 1 0.00000000 0.41048714 0.50000000 1.0
C C26 1 0.27075359 0.84001446 0.57367762 1.0
C C27 1 0.26748439 0.32959447 0.07543389 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.79319063,
0.7516492,
0.50167715
],
[
0.92914556,
0.01359753,
0.23955905999999993
],
[
0.29882896,
0.006694020000000078,
0.24672037
],
[
0.43484571,
0.99339142,
0.93996386
],
[
0.42363742,
0.76146923,
0.49182577
],
[
0.7857342,
0.2855445,
0.30859291
],
[
0.36825967,
0.29477952,
0.77952112
],
[
0.9359125,
0.47736558,
0.43605272
],
[
0.78567653,
0.94405452,
0.96772218
],
[
0.28790823,
0.77196915,
0.80058604
],
[
0.28791864,
0.45300393,
0.4806733
],
[
0.36841926,
0.47322437,
0.95859398
],
[
0.4349605,
0.31287983,
0.25987177
],
[
0.93587529,
0.8164495,
0.77597978
]
] | [
[
4.1783707188022134,
0,
0.015642770095984596
],
[
-0.021519194045273058,
4.5655141677149,
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
_chemical_formula_sum C12
_cell_volume 86.77982369
_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 0.40261223 0.01807284 1.04725383 1
C C1 1 -0.09739547 0.07391724 0.10248974 1
C C2 1 0.40265280 0.35139691 0.38048140 1
C C3 1 0.90267751 0.85139371 0.88048986 1
C C4 1 0.90244280 0.18441847 0.21416081 1
C C5 1 -0.09740558 0.51813482 0.54721643 1
C C6 1 0.90238827 0.74072587 -0.23076476 1
C C7 1 0.40268026 -0.09238242 0.93549619 1
C C8 1 0.40258565 0.57401109 0.60241192 1
C C9 1 0.40237900 0.68444962 0.71413438 1
C C10 1 0.40244503 0.24074398 0.26921995 1
C C11 1 -0.09735208 0.40763976 0.43548095 1
| -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
_chemical_formula_sum C4
_cell_volume 28.92661603
_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 0.16631929 0.50000000 0.99948401 1.0
C C1 1 0.83368071 0.50000000 0.00051599 1.0
C C2 1 0.66631929 0.00000000 0.99948401 1.0
C C3 1 0.33368071 0.00000000 0.00051599 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.40261223,
0.01807284,
0.04725383000000005
],
[
0.90260453,
0.07391724,
0.10248974
],
[
0.4026528,
0.35139691,
0.3804814
],
[
0.90267751,
0.85139371,
0.88048986
],
[
0.9024428,
0.18441847,
0.21416081
],
[
0.90259442,
0.51813482,
0.54721643
],
[
0.90238827,
0.74072587,
0.76923524
],
[
0.40268026,
0.90761758,
0.93549619
],
[
0.40258565,
0.57401109,
0.60241192
],
[
0.402379,
0.68444962,
0.71413438
],
[
0.40244503,
0.24074398,
0.26921995
],
[
0.90264792,
0.40763976,
0.43548095
]
] | [
[
2.4324598767405825,
0,
0.0007743688981569353
],
[
-0.0036622561803241896,
5.393183524682016,
4.769857657894851
],
[
0,
0,
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
_chemical_formula_sum C12
_cell_volume 67.80708353
_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 0.08518132 0.42152882 0.49143519 1
C C1 1 0.51293181 0.55044378 0.06567351 1
C C2 1 1.01513524 0.41468154 0.74991714 1
C C3 1 0.52406816 0.77846661 0.20318916 1
C C4 1 0.43829299 0.57697684 0.81668329 1
C C5 1 0.11408789 0.09959496 0.87850026 1
C C6 1 0.58762462 0.28583830 0.17628415 1
C C7 1 0.29095733 0.89079217 0.69808539 1
C C8 1 0.66169676 0.25930284 0.42477088 1
C C9 1 0.57257741 1.05746080 0.03991210 1
C C10 1 0.98220076 0.73641704 0.36422617 1
C C11 1 0.80345800 0.94564431 0.54456226 1
| -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
_chemical_formula_sum C12
_cell_volume 67.80708353
_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 0.03502304 0.00342364 0.37075902 1.0
C C1 1 0.46277353 0.13233860 0.94499734 1.0
C C2 1 0.96497696 0.99657636 0.62924098 1.0
C C3 1 0.47390988 0.36036143 0.08251300 1.0
C C4 1 0.38813471 0.15887166 0.69600712 1.0
C C5 1 0.06392961 0.68148978 0.75782410 1.0
C C6 1 0.53722647 0.86766140 0.05500266 1.0
C C7 1 0.24079905 0.47268699 0.57740923 1.0
C C8 1 0.61186529 0.84112834 0.30399288 1.0
C C9 1 0.52609012 0.63963857 0.91748700 1.0
C C10 1 0.93607039 0.31851022 0.24217590 1.0
C C11 1 0.75920095 0.52731301 0.42259077 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.08518132,
0.42152882,
0.49143519
],
[
0.51293181,
0.55044378,
0.06567351
],
[
0.015135239999999994,
0.41468154,
0.74991714
],
[
0.52406816,
0.77846661,
0.20318916
],
[
0.43829299,
0.57697684,
0.81668329
],
[
0.11408789,
0.09959496,
0.87850026
],
[
0.58762462,
0.2858383,
0.17628415
],
[
0.29095733,
0.89079217,
0.69808539
],
[
0.66169676,
0.25930284,
0.42477088
],
[
0.57257741,
0.05746080000000009,
0.0399121
],
[
0.98220076,
0.73641704,
0.36422617
],
[
0.803458,
0.94564431,
0.54456226
]
] | [
[
2.4951864354265574,
0,
0.22885953784649707
],
[
0.8824179097683277,
4.643555902684256,
0.7788834130768861
],
[
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
_chemical_formula_sum C6
_cell_volume 35.34653644
_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 0.88337144 -0.01253937 -0.06422459 1
C C1 1 0.69344258 0.64316186 0.54808990 1
C C2 1 0.88375561 0.31824804 0.93622004 1
C C3 1 0.07853375 0.03151198 0.32403354 1
C C4 1 0.69374621 0.27459721 0.54827215 1
C C5 1 0.07865101 0.66282007 0.32457766 1
| -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
_chemical_formula_sum C12
_cell_volume 70.69392358
_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 0.83482861 0.50000000 1.0
C C1 1 0.50000000 0.68437259 0.30615725 1.0
C C2 1 0.50000000 0.16517139 0.50000000 1.0
C C3 1 0.00000000 0.18437259 0.19384275 1.0
C C4 1 0.50000000 0.31562741 0.30615725 1.0
C C5 1 0.00000000 0.81562741 0.19384275 1.0
C C6 1 0.00000000 0.33482861 0.00000000 1.0
C C7 1 0.00000000 0.18437259 0.80615725 1.0
C C8 1 0.00000000 0.66517139 0.00000000 1.0
C C9 1 0.50000000 0.68437259 0.69384275 1.0
C C10 1 0.00000000 0.81562741 0.80615725 1.0
C C11 1 0.50000000 0.31562741 0.69384275 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.88337144,
0.98746063,
0.93577541
],
[
0.69344258,
0.64316186,
0.5480899
],
[
0.88375561,
0.31824804,
0.93622004
],
[
0.07853375,
0.03151198,
0.32403354
],
[
0.69374621,
0.27459721,
0.54827215
],
[
0.07865101,
0.66282007,
0.32457766
]
] | [
[
2.393128749205818,
0,
-0.7631681902599167
],
[
-0.6416366805074127,
3.523615691999067,
-2.0187587690770203
],
[
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
_chemical_formula_sum C6
_cell_volume 43.15054012
_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 0.11835710 0.85251298 0.04028423 1
C C1 1 1.11845508 0.26260183 0.63447763 1
C C2 1 0.61829350 0.76611122 0.54451852 1
C C3 1 0.61860782 0.82417919 0.19597045 1
C C4 1 0.11855651 0.91403223 0.69252010 1
C C5 1 0.61841519 0.41828915 0.60603087 1
| -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
_chemical_formula_sum C12
_cell_volume 86.30121226
_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 0.79496979 0.21712668 0.75000000 1.0
C C1 1 0.20503021 0.21712668 0.75000000 1.0
C C2 1 0.50000000 0.42604295 0.25000000 1.0
C C3 1 0.70503021 0.28287332 0.25000000 1.0
C C4 1 0.50000000 0.57395705 0.75000000 1.0
C C5 1 0.29496979 0.28287332 0.25000000 1.0
C C6 1 0.29496979 0.71712668 0.75000000 1.0
C C7 1 0.70503021 0.71712668 0.75000000 1.0
C C8 1 0.00000000 0.92604295 0.25000000 1.0
C C9 1 0.20503021 0.78287332 0.25000000 1.0
C C10 1 0.00000000 0.07395705 0.75000000 1.0
C C11 1 0.79496979 0.78287332 0.25000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.1183571,
0.85251298,
0.04028423
],
[
0.11845507999999993,
0.26260183,
0.63447763
],
[
0.6182935,
0.76611122,
0.54451852
],
[
0.61860782,
0.82417919,
0.19597045
],
[
0.11855651,
0.91403223,
0.6925201
],
[
0.61841519,
0.41828915,
0.60603087
]
] | [
[
2.4259766758047316,
0,
-0.004016074130686467
],
[
-0.001605269896043183,
4.216557566835487,
0.013660346663276821
],
[
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
_chemical_formula_sum C8
_cell_volume 45.25552491
_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 0.65287413 0.17231346 1.02348198 1
C C1 1 0.84135427 0.69688931 0.20675196 1
C C2 1 0.34146157 0.88861297 0.30232728 1
C C3 1 0.20614060 0.17242783 0.25442291 1
C C4 1 0.02317843 0.69666059 0.59591900 1
C C5 1 0.52337639 0.88825382 0.69153013 1
C C6 1 0.15214374 0.41290596 0.64353932 1
C C7 1 0.70552068 0.41309976 0.87472784 1
| -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
_chemical_formula_sum C16
_cell_volume 90.51107152
_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 0.38458672 0.18981650 0.97336676 1.0
C C1 1 0.30556878 0.45210443 0.16184690 1.0
C C2 1 0.30556878 0.54789557 0.66184690 1.0
C C3 1 0.61541328 0.18981650 0.52663324 1.0
C C4 1 0.69443122 0.45210443 0.33815310 1.0
C C5 1 0.69443122 0.54789557 0.83815310 1.0
C C6 1 0.88458672 0.31018350 0.47336676 1.0
C C7 1 0.11541328 0.31018350 0.02663324 1.0
C C8 1 0.88458672 0.68981650 0.97336676 1.0
C C9 1 0.80556878 0.95210442 0.16184690 1.0
C C10 1 0.80556878 0.04789557 0.66184690 1.0
C C11 1 0.11541328 0.68981650 0.52663324 1.0
C C12 1 0.19443122 0.95210442 0.33815310 1.0
C C13 1 0.19443122 0.04789557 0.83815310 1.0
C C14 1 0.38458672 0.81018350 0.47336676 1.0
C C15 1 0.61541328 0.81018350 0.02663324 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.65287413,
0.17231346,
0.023481979999999902
],
[
0.84135427,
0.69688931,
0.20675196
],
[
0.34146157,
0.88861297,
0.30232728
],
[
0.2061406,
0.17242783,
0.25442291
],
[
0.02317843,
0.69666059,
0.595919
],
[
0.52337639,
0.88825382,
0.69153013
],
[
0.15214374,
0.41290596,
0.64353932
],
[
0.70552068,
0.41309976,
0.87472784
]
] | [
[
2.4372515277621734,
0,
-0.47564295781704957
],
[
-0.0031728073207447816,
4.582662732722545,
-2.0259572754156587
],
[
0,
0,
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
_chemical_formula_sum C8
_cell_volume 47.51722070
_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 0.26492476 0.37765370 -0.10238934 1
C C1 1 0.46680058 0.34972112 0.28721479 1
C C2 1 0.09679529 0.63260396 0.42676769 1
C C3 1 0.45547303 0.62873460 0.19055833 1
C C4 1 0.10210604 0.16327286 0.58257971 1
C C5 1 1.14259414 -0.11235612 0.36597416 1
C C6 1 0.21064563 0.88372132 0.71305188 1
C C7 1 0.21196503 0.13086785 0.97355498 1
| -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
_chemical_formula_sum C8
_cell_volume 47.51722070
_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 0.26492476 0.27526436 0.62234630 1.0
C C1 1 0.46680058 0.63693591 0.65027888 1.0
C C2 1 0.09679529 0.05937165 0.36739604 1.0
C C3 1 0.45547303 0.81929293 0.37126540 1.0
C C4 1 0.10210604 0.74585257 0.83672714 1.0
C C5 1 0.14259414 0.25361804 0.11235612 1.0
C C6 1 0.21064563 0.59677320 0.11627868 1.0
C C7 1 0.21196503 0.10442283 0.86913215 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.26492476,
0.3776537,
0.89761066
],
[
0.46680058,
0.34972112,
0.28721479
],
[
0.09679529,
0.63260396,
0.42676769
],
[
0.45547303,
0.6287346,
0.19055833
],
[
0.10210604,
0.16327286,
0.58257971
],
[
0.14259413999999992,
0.8876438799999999,
0.36597416
],
[
0.21064563,
0.88372132,
0.71305188
],
[
0.21196503,
0.13086785,
0.97355498
]
] | [
[
2.387352209464354,
0,
-0.7209628101127472
],
[
0.965643817161685,
4.725650935940641,
4.107882134497137
],
[
0,
0,
4.21185
]
] | [
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
_chemical_formula_sum C6
_cell_volume 34.98263957
_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 0.54426967 0.58392061 -0.04551283 1
C C1 1 1.21388278 0.28760396 0.58967780 1
C C2 1 0.22925589 0.52670183 0.38291244 1
C C3 1 0.25358016 -0.12859349 0.08531528 1
C C4 1 0.50542073 1.00005146 0.45902031 1
C C5 1 0.52817407 0.34495373 0.16107770 1
| -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
_chemical_formula_sum C12
_cell_volume 69.96528038
_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 0.48278876 0.50000000 0.31759532 1.0
C C1 1 0.51721124 0.50000000 0.68240468 1.0
C C2 1 0.23996674 0.00000000 0.88917005 1.0
C C3 1 0.56111765 0.00000000 0.18676721 1.0
C C4 1 0.43888235 0.00000000 0.81323279 1.0
C C5 1 0.26003326 0.50000000 0.11082995 1.0
C C6 1 0.98278876 0.00000000 0.31759532 1.0
C C7 1 0.01721124 0.00000000 0.68240468 1.0
C C8 1 0.73996674 0.50000000 0.88917005 1.0
C C9 1 0.06111765 0.50000000 0.18676721 1.0
C C10 1 0.93888235 0.50000000 0.81323279 1.0
C C11 1 0.76003326 0.00000000 0.11082995 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.54426967,
0.58392061,
0.95448717
],
[
0.21388278000000005,
0.28760396,
0.5896778
],
[
0.22925589,
0.52670183,
0.38291244
],
[
0.25358016,
0.87140651,
0.08531528
],
[
0.50542073,
0.00005145999999989215,
0.45902031
],
[
0.52817407,
0.34495373,
0.1610777
]
] | [
[
2.3985349730690486,
0,
-0.636139697365806
],
[
-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
_chemical_formula_sum C6
_cell_volume 44.08059748
_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 0.11421540 0.13809637 0.99097078 1
C C1 1 1.11143792 0.98449638 0.68480813 1
C C2 1 0.11168754 0.57708035 0.49037524 1
C C3 1 0.11128873 -0.07596283 0.18466237 1
C C4 1 0.11436459 0.19855558 0.49111654 1
C C5 1 1.11396578 0.54551239 0.18540367 1
| -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
_chemical_formula_sum C12
_cell_volume 88.21415281
_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 0.92320000 0.50000000 1.0
C C1 1 0.50000000 0.07680000 0.50000000 1.0
C C2 1 0.18928175 0.17349777 0.49747214 1.0
C C3 1 0.68928175 0.32650223 0.49747214 1.0
C C4 1 0.81071825 0.17349777 0.50252786 1.0
C C5 1 0.31071825 0.32650223 0.50252786 1.0
C C6 1 0.00000000 0.42320000 0.50000000 1.0
C C7 1 0.00000000 0.57680000 0.50000000 1.0
C C8 1 0.68928175 0.67349777 0.49747214 1.0
C C9 1 0.18928175 0.82650223 0.49747214 1.0
C C10 1 0.31071825 0.67349777 0.50252786 1.0
C C11 1 0.81071825 0.82650223 0.50252786 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.1142154,
0.13809637,
0.99097078
],
[
0.11143791999999997,
0.98449638,
0.68480813
],
[
0.11168754,
0.57708035,
0.49037524
],
[
0.11128873,
0.92403717,
0.18466237
],
[
0.11436459,
0.19855558,
0.49111654
],
[
0.11396578000000002,
0.54551239,
0.18540367
]
] | [
[
3.077943003388738,
0,
0.4914463274766767
],
[
-1.5983682248275977,
2.977363711998504,
-1.3757929729199678
],
[
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
_chemical_formula_sum C6
_cell_volume 42.22164306
_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 -0.16679949 0.19748271 0.96848991 1
C C1 1 0.61225275 0.64270755 0.52475659 1
C C2 1 0.49986617 0.86411551 0.30181068 1
C C3 1 0.27892165 0.30940177 0.85810626 1
C C4 1 0.94559006 -0.02395254 0.19142323 1
C C5 1 0.16653887 0.53080319 0.63515903 1
| -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
_chemical_formula_sum C4
_cell_volume 28.20884104
_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 0.33364959 0.00000000 0.00076364 1.0
C C1 1 0.16635041 0.50000000 0.99923636 1.0
C C2 1 0.83364959 0.50000000 0.00076364 1.0
C C3 1 0.66635041 0.00000000 0.99923636 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.83320051,
0.19748271,
0.96848991
],
[
0.61225275,
0.64270755,
0.52475659
],
[
0.49986617,
0.86411551,
0.30181068
],
[
0.27892165,
0.30940177,
0.85810626
],
[
0.94559006,
0.97604746,
0.19142323
],
[
0.16653887,
0.53080319,
0.63515903
]
] | [
[
2.365673110102521,
0,
-0.5464696304808394
],
[
0.04789251033520943,
3.7088051754664697,
-0.4291631129150315
],
[
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
_chemical_formula_sum C10
_cell_volume 69.62372542
_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 0.18072049 0.31998879 0.01901675 1
C C1 1 0.83962607 1.00855925 0.36834599 1
C C2 1 1.14311238 0.34730364 0.52604264 1
C C3 1 0.62274136 0.85513097 0.52500986 1
C C4 1 0.31822407 0.51622492 0.36698641 1
C C5 1 0.10439814 0.78801861 0.94425118 1
C C6 1 0.28205759 0.54565798 0.87426150 1
C C7 1 0.73852007 0.81404976 0.01679910 1
C C8 1 0.72390126 0.05172457 0.87694868 1
C C9 1 0.35580527 0.07579562 0.94647670 1
| -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
_chemical_formula_sum C10
_cell_volume 69.62372542
_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 0.62304618 0.68521222 0.57237762 1.0
C C1 1 0.31346984 0.34597100 0.92170687 1.0
C C2 1 0.16768018 0.16492326 0.07940352 1.0
C C3 1 0.68653016 0.65402900 0.07829313 1.0
C C4 1 0.83231982 0.83507674 0.92059648 1.0
C C5 1 0.62460296 0.14241683 0.49761206 1.0
C C6 1 0.37695383 0.31478778 0.42762237 1.0
C C7 1 0.06302894 0.18893360 0.57015997 1.0
C C8 1 0.93697106 0.81106640 0.42984003 1.0
C C9 1 0.37539704 0.85758317 0.50238794 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.18072049,
0.31998879,
0.01901675
],
[
0.83962607,
0.008559250000000018,
0.36834599
],
[
0.14311238000000004,
0.34730364,
0.52604264
],
[
0.62274136,
0.85513097,
0.52500986
],
[
0.31822407,
0.51622492,
0.36698641
],
[
0.10439814,
0.78801861,
0.94425118
],
[
0.28205759,
0.54565798,
0.8742615
],
[
0.73852007,
0.81404976,
0.0167991
],
[
0.72390126,
0.05172457,
0.87694868
],
[
0.35580527,
0.07579562,
0.9464767
]
] | [
[
3.631563915468806,
0,
-0.5504238089553121
],
[
-2.119331643211286,
3.930095226178416,
-1.8531616926898122
],
[
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
_chemical_formula_sum C8
_cell_volume 49.61759872
_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 0.22825086 0.64699967 0.65526818 1
C C1 1 0.67380098 0.43867165 0.71019758 1
C C2 1 0.17384708 0.43850681 0.20996870 1
C C3 1 0.84661767 0.19713386 0.53778559 1
C C4 1 0.72832608 0.64671159 1.15496727 1
C C5 1 0.79101223 0.98834501 0.09290385 1
C C6 1 0.29149592 0.98873015 0.59265382 1
C C7 1 0.34620018 0.19670605 0.03799280 1
| -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
_chemical_formula_sum C4
_cell_volume 24.80885139
_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 0.39149791 0.50000000 0.82915903 1.0
C C1 1 0.29316234 0.00000000 0.62089263 1.0
C C2 1 0.70683766 0.00000000 0.37910737 1.0
C C3 1 0.60850209 0.50000000 0.17084097 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.22825086,
0.64699967,
0.65526818
],
[
0.67380098,
0.43867165,
0.71019758
],
[
0.17384708,
0.43850681,
0.2099687
],
[
0.84661767,
0.19713386,
0.53778559
],
[
0.72832608,
0.64671159,
0.15496727
],
[
0.79101223,
0.98834501,
0.09290385
],
[
0.29149592,
0.98873015,
0.59265382
],
[
0.34620018,
0.19670605,
0.0379928
]
] | [
[
2.2380562058191065,
0,
1.049685181230346
],
[
-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
_chemical_formula_sum C14
_cell_volume 95.89936901
_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 0.33838512 0.85709877 0.16998172 1
C C1 1 0.14873352 0.29525297 0.67886855 1
C C2 1 0.84186816 0.24387039 0.95200616 1
C C3 1 0.69324913 0.78021114 0.73473345 1
C C4 1 0.43503675 0.20973416 0.06839786 1
C C5 1 -0.03115874 0.54546457 0.81685280 1
C C6 1 0.40773206 0.39792759 0.40098439 1
C C7 1 0.56140352 0.51159374 0.93307287 1
C C8 1 0.59259948 0.58927355 0.14611897 1
C C9 1 0.25394033 0.45779219 0.20638431 1
C C10 1 0.71074387 -0.02583692 0.15008633 1
C C11 1 0.06520767 0.89647250 0.71393771 1
C C12 1 -0.00699958 0.35415958 0.48418196 1
C C13 1 -0.18983778 0.16430416 0.73913391 1
| -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
_chemical_formula_sum C28
_cell_volume 191.79901001
_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 0.38887985 0.00000000 0.51968686 1.0
C C1 1 0.13443644 0.00000000 0.08153266 1.0
C C2 1 0.99786763 0.50000000 0.13291524 1.0
C C3 1 0.10650399 0.00000000 0.59657449 1.0
C C4 1 0.43967179 0.50000000 0.16705147 1.0
C C5 1 0.06032821 0.00000000 0.83294853 1.0
C C6 1 0.27337852 0.50000000 0.97885804 1.0
C C7 1 0.00213237 0.50000000 0.86708476 1.0
C C8 1 0.40081123 0.00000000 0.78751208 1.0
C C9 1 0.36556356 0.50000000 0.91846734 1.0
C C10 1 0.39349601 0.50000000 0.40342551 1.0
C C11 1 0.11112015 0.50000000 0.48031314 1.0
C C12 1 0.22662148 0.00000000 0.02114196 1.0
C C13 1 0.09918877 0.50000000 0.21248792 1.0
C C14 1 0.88887985 0.50000000 0.51968686 1.0
C C15 1 0.63443644 0.50000000 0.08153266 1.0
C C16 1 0.49786763 0.00000000 0.13291524 1.0
C C17 1 0.60650399 0.50000000 0.59657449 1.0
C C18 1 0.93967179 0.00000000 0.16705147 1.0
C C19 1 0.56032821 0.50000000 0.83294853 1.0
C C20 1 0.77337852 0.00000000 0.97885804 1.0
C C21 1 0.50213237 0.00000000 0.86708476 1.0
C C22 1 0.90081123 0.50000000 0.78751208 1.0
C C23 1 0.86556356 0.00000000 0.91846734 1.0
C C24 1 0.89349601 0.00000000 0.40342551 1.0
C C25 1 0.61112015 0.00000000 0.48031314 1.0
C C26 1 0.72662148 0.50000000 0.02114196 1.0
C C27 1 0.59918877 0.00000000 0.21248792 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.33838512,
0.85709877,
0.16998172
],
[
0.14873352,
0.29525297,
0.67886855
],
[
0.84186816,
0.24387039,
0.95200616
],
[
0.69324913,
0.78021114,
0.73473345
],
[
0.43503675,
0.20973416,
0.06839786
],
[
0.96884126,
0.54546457,
0.8168528
],
[
0.40773206,
0.39792759,
0.40098439
],
[
0.56140352,
0.51159374,
0.93307287
],
[
0.59259948,
0.58927355,
0.14611897
],
[
0.25394033,
0.45779219,
0.20638431
],
[
0.71074387,
0.97416308,
0.15008633
],
[
0.06520767,
0.8964725,
0.71393771
],
[
0.99300042,
0.35415958,
0.48418196
],
[
0.81016222,
0.16430416,
0.73913391
]
] | [
[
2.4089380525197326,
0,
-0.4133252940753057
],
[
2.324662242998151,
5.513999916493119,
-0.9586378184135467
],
[
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
_chemical_formula_sum C12
_cell_volume 91.32464801
_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 0.88363235 0.28110706 0.59084580 1
C C1 1 0.21093395 0.58034653 0.76333496 1
C C2 1 0.40753032 0.54700948 0.06233863 1
C C3 1 0.38761073 0.27556407 0.07776941 1
C C4 1 0.88007909 0.87889832 0.08972441 1
C C5 1 0.27751797 0.77280355 0.19460388 1
C C6 1 0.78051988 0.49499067 0.69424803 1
C C7 1 0.42441235 0.16617375 0.55063307 1
C C8 1 0.09085909 0.85802939 0.38665949 1
C C9 1 0.52548016 0.94807313 0.45244570 1
C C10 1 -0.10442600 0.15142874 0.06978590 1
C C11 1 0.01263641 0.65485341 0.95809762 1
| -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
_chemical_formula_sum C12
_cell_volume 91.32474956
_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 0.71889294 0.00000000 0.59084580 1.0
C C1 1 0.41965347 0.50000000 0.76333496 1.0
C C2 1 0.45299052 0.00000000 0.06233863 1.0
C C3 1 0.72443593 0.00000000 0.07776941 1.0
C C4 1 0.12110168 0.50000000 0.08972441 1.0
C C5 1 0.22719645 0.00000000 0.19460388 1.0
C C6 1 0.50500933 0.00000000 0.69424803 1.0
C C7 1 0.83382625 0.50000000 0.55063307 1.0
C C8 1 0.14197061 0.00000000 0.38665949 1.0
C C9 1 0.05192687 0.50000000 0.45244570 1.0
C C10 1 0.84857126 0.50000000 0.06978590 1.0
C C11 1 0.34514659 0.50000000 0.95809762 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.88363235,
0.28110706,
0.5908458
],
[
0.21093395,
0.58034653,
0.76333496
],
[
0.40753032,
0.54700948,
0.06233863
],
[
0.38761073,
0.27556407,
0.07776941
],
[
0.88007909,
0.87889832,
0.08972441
],
[
0.27751797,
0.77280355,
0.19460388
],
[
0.78051988,
0.49499067,
0.69424803
],
[
0.42441235,
0.16617375,
0.55063307
],
[
0.09085909,
0.85802939,
0.38665949
],
[
0.52548016,
0.94807313,
0.4524457
],
[
0.895574,
0.15142874,
0.0697859
],
[
0.01263641,
0.65485341,
0.95809762
]
] | [
[
2.29643650162082,
0,
0.7939190349295899
],
[
-0.1590306379824213,
5.336644776557962,
0.4824798212563062
],
[
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
_chemical_formula_sum C6
_cell_volume 35.02552446
_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 0.52085800 0.21190059 0.93295444 1
C C1 1 0.80703185 0.84248548 0.72730293 1
C C2 1 0.62495027 0.58331102 0.35107459 1
C C3 1 -0.00529257 0.84310728 0.35137413 1
C C4 1 0.91365790 0.21240454 0.14527793 1
C C5 1 0.43802485 0.58260800 0.72697958 1
| -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
_chemical_formula_sum C24
_cell_volume 140.10212724
_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 0.50000000 0.19691913 1.0
C C1 1 0.50000000 0.81555965 0.09409337 1.0
C C2 1 0.00000000 0.68444035 0.90590663 1.0
C C3 1 0.50000000 0.81555965 0.90590663 1.0
C C4 1 0.00000000 0.50000000 0.80308087 1.0
C C5 1 0.00000000 0.68444035 0.09409337 1.0
C C6 1 0.00000000 0.00000000 0.69691913 1.0
C C7 1 0.50000000 0.31555965 0.59409337 1.0
C C8 1 0.00000000 0.18444035 0.40590663 1.0
C C9 1 0.50000000 0.31555965 0.40590663 1.0
C C10 1 0.00000000 0.00000000 0.30308087 1.0
C C11 1 0.00000000 0.18444035 0.59409337 1.0
C C12 1 0.50000000 0.50000000 0.69691913 1.0
C C13 1 0.00000000 0.81555965 0.59409337 1.0
C C14 1 0.50000000 0.68444035 0.40590663 1.0
C C15 1 0.00000000 0.81555965 0.40590663 1.0
C C16 1 0.50000000 0.50000000 0.30308087 1.0
C C17 1 0.50000000 0.68444035 0.59409337 1.0
C C18 1 0.50000000 0.00000000 0.19691913 1.0
C C19 1 0.00000000 0.31555965 0.09409337 1.0
C C20 1 0.50000000 0.18444035 0.90590663 1.0
C C21 1 0.00000000 0.31555965 0.90590663 1.0
C C22 1 0.50000000 0.00000000 0.80308087 1.0
C C23 1 0.50000000 0.18444035 0.09409337 1.0
| [
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,
0.84310728,
0.35137413
],
[
0.9136579,
0.21240454,
0.14527793
],
[
0.43802485,
0.582608,
0.72697958
]
] | [
[
2.3865045782310514,
0,
0.7114002927200898
],
[
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
_chemical_formula_sum C6
_cell_volume 35.36490942
_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 0.60501894 0.73126181 0.82055281 1
C C1 1 0.41216723 0.38684919 0.43234869 1
C C2 1 0.21863125 0.34318025 0.04438963 1
C C3 1 0.41230394 0.05682131 0.43266800 1
C C4 1 0.21877726 0.71259788 1.04460296 1
C C5 1 0.60502138 0.10043147 0.82064872 1
| -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
_chemical_formula_sum C12
_cell_volume 70.73027193
_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 0.31546312 0.19410609 1.0
C C1 1 0.00000000 0.16515257 0.00000000 1.0
C C2 1 0.00000000 0.31546312 0.80589391 1.0
C C3 1 0.00000000 0.83484743 0.00000000 1.0
C C4 1 0.00000000 0.68453688 0.80589391 1.0
C C5 1 0.00000000 0.68453688 0.19410609 1.0
C C6 1 0.50000000 0.81546312 0.69410609 1.0
C C7 1 0.50000000 0.66515257 0.50000000 1.0
C C8 1 0.50000000 0.81546312 0.30589391 1.0
C C9 1 0.50000000 0.33484743 0.50000000 1.0
C C10 1 0.50000000 0.18453688 0.30589391 1.0
C C11 1 0.50000000 0.18453688 0.69410609 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.60501894,
0.73126181,
0.82055281
],
[
0.41216723,
0.38684919,
0.43234869
],
[
0.21863125,
0.34318025,
0.04438963
],
[
0.41230394,
0.05682131,
0.432668
],
[
0.21877726,
0.71259788,
0.04460295999999997
],
[
0.60502138,
0.10043147,
0.82064872
]
] | [
[
2.393834494682105,
0,
-0.7600928918034103
],
[
-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
_chemical_formula_sum C6
_cell_volume 36.24798648
_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 0.93258729 0.15582344 0.75352579 1
C C1 1 0.93272446 0.47247014 0.43617498 1
C C2 1 0.31410658 0.52771653 0.16843057 1
C C3 1 0.55120517 0.10057706 1.02127020 1
C C4 1 0.55109854 0.73898052 0.38209415 1
C C5 1 0.31421322 0.88931307 0.80760661 1
| -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
_chemical_formula_sum C12
_cell_volume 72.49601137
_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 0.15832335 0.50000000 1.0
C C1 1 0.50000000 0.84167665 0.50000000 1.0
C C2 1 0.39339894 0.67982920 0.11848071 1.0
C C3 1 0.10660106 0.82017080 0.88151929 1.0
C C4 1 0.60660106 0.67982920 0.88151929 1.0
C C5 1 0.89339894 0.82017080 0.11848071 1.0
C C6 1 0.00000000 0.65832335 0.50000000 1.0
C C7 1 0.00000000 0.34167665 0.50000000 1.0
C C8 1 0.89339894 0.17982920 0.11848071 1.0
C C9 1 0.60660106 0.32017080 0.88151929 1.0
C C10 1 0.10660106 0.17982920 0.88151929 1.0
C C11 1 0.39339894 0.32017080 0.11848071 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.93258729,
0.15582344,
0.75352579
],
[
0.93272446,
0.47247014,
0.43617498
],
[
0.31410658,
0.52771653,
0.16843057
],
[
0.55120517,
0.10057706,
0.021270200000000017
],
[
0.55109854,
0.73898052,
0.38209415
],
[
0.31421322,
0.88931307,
0.80760661
]
] | [
[
3.516893388350728,
0,
0.9125998311828335
],
[
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
_chemical_formula_sum C8
_cell_volume 43.99108543
_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 0.47821987 0.08686824 0.02109644 1
C C1 1 0.13420491 0.00971924 0.62852870 1
C C2 1 0.63069642 0.39509552 0.07849970 1
C C3 1 0.80647425 0.59245680 0.53168486 1
C C4 1 0.65735801 0.76119553 0.71313138 1
C C5 1 0.16172569 0.37582342 0.26345269 1
C C6 1 -0.01777937 0.17740432 0.81095523 1
C C7 1 0.31038512 0.68327433 0.32142789 1
| -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
_chemical_formula_sum C8
_cell_volume 43.99108543
_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 0.08391737 0.84983427 0.44836877 1.0
C C1 1 0.73990241 0.45726654 0.91808551 1.0
C C2 1 0.23639393 0.90723753 0.08273823 1.0
C C3 1 0.41217175 0.36042270 0.43219179 1.0
C C4 1 0.26009759 0.54273346 0.08191449 1.0
C C5 1 0.76360607 0.09276247 0.91726177 1.0
C C6 1 0.58782825 0.63957730 0.56780821 1.0
C C7 1 0.91608263 0.15016573 0.55163123 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.47821987,
0.08686824,
0.02109644
],
[
0.13420491,
0.00971924,
0.6285287
],
[
0.63069642,
0.39509552,
0.0784997
],
[
0.80647425,
0.5924568,
0.53168486
],
[
0.65735801,
0.76119553,
0.71313138
],
[
0.16172569,
0.37582342,
0.26345269
],
[
0.98222063,
0.17740432,
0.81095523
],
[
0.31038512,
0.68327433,
0.32142789
]
] | [
[
2.4544413453035534,
0,
0.01835817432324172
],
[
-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
_chemical_formula_sum C10
_cell_volume 66.14254110
_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 0.90222510 0.22504225 0.48741675 1
C C1 1 0.57455918 0.26720125 0.82278752 1
C C2 1 0.23713271 0.37911711 0.14612965 1
C C3 1 -0.10994271 0.87419979 0.47399507 1
C C4 1 0.35684713 0.37809938 0.39412979 1
C C5 1 1.02365681 0.26753779 0.71851834 1
C C6 1 0.38431740 0.71732841 0.46014381 1
C C7 1 0.70249086 0.87537851 1.06967905 1
C C8 1 0.20696560 0.71834289 0.08112104 1
C C9 1 0.69207801 0.22555293 1.05300398 1
| -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
_chemical_formula_sum C20
_cell_volume 132.28562608
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.50000000 0.11213284 0.77495775 1.0
C C1 1 0.00000000 0.27981823 0.73279875 1.0
C C2 1 0.00000000 0.94148929 0.62088289 1.0
C C3 1 0.50000000 0.10542200 0.12580021 1.0
C C4 1 0.00000000 0.05851071 0.62088289 1.0
C C5 1 0.50000000 0.22018177 0.73279875 1.0
C C6 1 0.00000000 0.09849637 0.28267159 1.0
C C7 1 0.50000000 0.89457800 0.12580021 1.0
C C8 1 0.00000000 0.90150363 0.28267159 1.0
C C9 1 0.50000000 0.88786716 0.77495775 1.0
C C10 1 0.00000000 0.61213284 0.77495775 1.0
C C11 1 0.50000000 0.77981823 0.73279875 1.0
C C12 1 0.50000000 0.44148929 0.62088289 1.0
C C13 1 0.00000000 0.60542200 0.12580021 1.0
C C14 1 0.50000000 0.55851071 0.62088289 1.0
C C15 1 0.00000000 0.72018177 0.73279875 1.0
C C16 1 0.50000000 0.59849637 0.28267159 1.0
C C17 1 0.00000000 0.39457800 0.12580021 1.0
C C18 1 0.50000000 0.40150363 0.28267159 1.0
C C19 1 0.00000000 0.38786716 0.77495775 1.0
| [
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,
0.26753779,
0.71851834
],
[
0.3843174,
0.71732841,
0.46014381
],
[
0.70249086,
0.87537851,
0.06967904999999996
],
[
0.2069656,
0.71834289,
0.08112104
],
[
0.69207801,
0.22555293,
0.05300397999999995
]
] | [
[
2.3966164051342873,
0,
-0.45212192906471993
],
[
-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
_chemical_formula_sum C12
_cell_volume 75.18201078
_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 -0.03867874 0.33403379 0.34475501 1
C C1 1 0.98891218 0.54215000 0.60891333 1
C C2 1 0.65587142 0.54162692 0.94223582 1
C C3 1 0.52064746 0.66149588 0.78729889 1
C C4 1 0.32251608 0.54187437 0.27557418 1
C C5 1 0.54819177 0.86937115 0.05138234 1
C C6 1 1.29475697 0.33361917 0.01138890 1
C C7 1 -0.11880716 0.86995398 0.71808935 1
C C8 1 0.85410052 0.66147524 0.45395616 1
C C9 1 -0.37224407 0.33423364 0.67808463 1
C C10 1 0.18760851 0.66101292 0.12061614 1
C C11 1 0.21473089 0.86979183 0.38472195 1
| -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
_chemical_formula_sum C8
_cell_volume 50.12135656
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.50000000 0.85418882 0.58631709 1.0
C C1 1 0.50000000 0.14581118 0.08631709 1.0
C C2 1 0.50000000 0.85418882 0.91368291 1.0
C C3 1 0.00000000 0.64581118 0.91368291 1.0
C C4 1 0.00000000 0.35418882 0.08631709 1.0
C C5 1 0.00000000 0.64581118 0.58631709 1.0
C C6 1 0.00000000 0.35418882 0.41368291 1.0
C C7 1 0.50000000 0.14581118 0.41368291 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.96132126,
0.33403379,
0.34475501
],
[
0.98891218,
0.54215,
0.60891333
],
[
0.65587142,
0.54162692,
0.94223582
],
[
0.52064746,
0.66149588,
0.78729889
],
[
0.32251608,
0.54187437,
0.27557418
],
[
0.54819177,
0.86937115,
0.05138234
],
[
0.2947569699999999,
0.33361917,
0.0113889
],
[
0.88119284,
0.86995398,
0.71808935
],
[
0.85410052,
0.66147524,
0.45395616
],
[
0.62775593,
0.33423364,
0.67808463
],
[
0.18760851,
0.66101292,
0.12061614
],
[
0.21473089,
0.86979183,
0.38472195
]
] | [
[
2.486234844833439,
0,
-0.32855428598033193
],
[
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
_chemical_formula_sum C8
_cell_volume 49.27297022
_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 0.01746276 0.92102745 0.83938254 1
C C1 1 0.58820944 0.54233068 0.90938731 1
C C2 1 1.08842092 0.04324393 0.41030329 1
C C3 1 0.86450534 0.47399737 0.18620200 1
C C4 1 0.43571089 0.09623186 0.25770985 1
C C5 1 0.51776826 0.42129097 0.33912821 1
C C6 1 0.93606584 0.59633990 0.75748528 1
C C7 1 0.36482445 0.97487633 0.68718923 1
| -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
_chemical_formula_sum C4
_cell_volume 24.63730103
_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 0.29673443 0.50000000 0.12160776 1.0
C C1 1 0.60451641 0.00000000 0.67264593 1.0
C C2 1 0.39548359 0.00000000 0.32735407 1.0
C C3 1 0.70326557 0.50000000 0.87839224 1.0
| [
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,
0.42129097,
0.33912821
],
[
0.93606584,
0.5963399,
0.75748528
],
[
0.36482445,
0.97487633,
0.68718923
]
] | [
[
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
_chemical_formula_sum C8
_cell_volume 45.34772403
_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 -0.12342705 0.11810136 0.69483105 1
C C1 1 0.54945731 -0.07426961 0.14012894 1
C C2 1 0.13743113 0.33855025 0.48156147 1
C C3 1 0.90690034 0.56987060 0.14340713 1
C C4 1 0.68652824 0.30862785 0.93057186 1
C C5 1 0.35825140 0.59776245 0.69561494 1
C C6 1 0.49393858 0.98077987 0.48494394 1
C C7 1 0.16680686 0.79052083 0.92984247 1
| -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
_chemical_formula_sum C16
_cell_volume 90.69570344
_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 0.40497764 0.24013931 0.11787040 1.0
C C1 1 0.97234998 0.00000000 0.67257251 1.0
C C2 1 0.88477300 0.50000000 0.33113999 1.0
C C3 1 0.61522700 0.00000000 0.66886001 1.0
C C4 1 0.59502236 0.24013931 0.88212960 1.0
C C5 1 0.90497764 0.25986069 0.11787040 1.0
C C6 1 0.02765002 0.00000000 0.32742749 1.0
C C7 1 0.09502236 0.25986069 0.88212960 1.0
C C8 1 0.90497764 0.74013931 0.11787040 1.0
C C9 1 0.47234998 0.50000000 0.67257251 1.0
C C10 1 0.38477300 0.00000000 0.33113999 1.0
C C11 1 0.11522700 0.50000000 0.66886001 1.0
C C12 1 0.09502236 0.74013931 0.88212960 1.0
C C13 1 0.40497764 0.75986069 0.11787040 1.0
C C14 1 0.52765002 0.50000000 0.32742749 1.0
C C15 1 0.59502236 0.75986069 0.88212960 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.87657295,
0.11810136,
0.69483105
],
[
0.54945731,
0.92573039,
0.14012894
],
[
0.13743113,
0.33855025,
0.48156147
],
[
0.90690034,
0.5698706,
0.14340713
],
[
0.68652824,
0.30862785,
0.93057186
],
[
0.3582514,
0.59776245,
0.69561494
],
[
0.49393858,
0.98077987,
0.48494394
],
[
0.16680686,
0.79052083,
0.92984247
]
] | [
[
3.326017417851179,
0,
-0.6738910120713703
],
[
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
_chemical_formula_sum C18
_cell_volume 133.34229324
_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 0.69715622 0.45883803 0.10662051 1
C C1 1 0.36400768 0.45861071 1.10730885 1
C C2 1 0.46576170 0.08916152 0.74856577 1
C C3 1 0.30547962 0.87594567 0.55320593 1
C C4 1 0.25197055 0.34458555 -0.01040111 1
C C5 1 0.13475778 0.56655750 0.22608524 1
C C6 1 0.25491871 0.66768747 0.34067213 1
C C7 1 0.58686636 0.79794469 0.47357166 1
C C8 1 0.57070043 0.66611871 0.34071077 1
C C9 1 0.81354625 0.86316053 0.53653321 1
C C10 1 0.94649243 0.08942864 0.74886934 1
C C11 1 0.48481859 0.23164164 0.87868044 1
C C12 1 0.74511629 1.00460949 0.67082489 1
C C13 1 0.10517327 0.79617683 0.47381355 1
C C14 1 0.92506527 0.34443707 -0.01018283 1
C C15 1 0.80108973 0.23037883 0.87859238 1
C C16 1 0.23756911 1.02029962 0.68672008 1
C C17 1 0.80756412 0.56647390 0.22629237 1
| -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
_chemical_formula_sum C18
_cell_volume 133.34229324
_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 0.43454146 0.19622327 0.89337949 1.0
C C1 1 0.43408044 0.52868347 0.89269115 1.0
C C2 1 0.16227271 0.78567253 0.25143423 1.0
C C3 1 0.57084840 0.14131445 0.44679407 1.0
C C4 1 0.66581556 0.75843056 0.01040111 1.0
C C5 1 0.20735726 0.63915698 0.77391476 1.0
C C6 1 0.99164040 0.40440916 0.65932787 1.0
C C7 1 0.72848365 0.93956198 0.52642834 1.0
C C8 1 0.99317052 0.08858880 0.65928923 1.0
C C9 1 0.60030626 0.64992054 0.46346679 1.0
C C10 1 0.16170202 0.30463823 0.25113066 1.0
C C11 1 0.88967792 0.63650097 0.12131956 1.0
C C12 1 0.32456562 0.58405882 0.32917511 1.0
C C13 1 0.73000962 0.42101318 0.52618645 1.0
C C14 1 0.66574576 0.08511756 0.01018283 1.0
C C15 1 0.89102879 0.32031789 0.12140762 1.0
C C16 1 0.29298030 0.07571081 0.31327992 1.0
C C17 1 0.20723373 0.96614351 0.77370763 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 | [
[
0.69715622,
0.45883803,
0.10662051
],
[
0.36400768,
0.45861071,
0.1073088499999999
],
[
0.4657617,
0.08916152,
0.74856577
],
[
0.30547962,
0.87594567,
0.55320593
],
[
0.25197055,
0.34458555,
0.98959889
],
[
0.13475778,
0.5665575,
0.22608524
],
[
0.25491871,
0.66768747,
0.34067213
],
[
0.58686636,
0.79794469,
0.47357166
],
[
0.57070043,
0.66611871,
0.34071077
],
[
0.81354625,
0.86316053,
0.53653321
],
[
0.94649243,
0.08942864,
0.74886934
],
[
0.48481859,
0.23164164,
0.87868044
],
[
0.74511629,
0.004609489999999994,
0.67082489
],
[
0.10517327,
0.79617683,
0.47381355
],
[
0.92506527,
0.34443707,
0.98981717
],
[
0.80108973,
0.23037883,
0.87859238
],
[
0.23756911,
0.020299620000000074,
0.68672008
],
[
0.80756412,
0.5664739,
0.22629237
]
] | [
[
4.325576160559728,
0,
1.4140493572705861
],
[
-0.8268753513264495,
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
_chemical_formula_sum C6
_cell_volume 35.01402748
_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 0.99287221 0.16938553 0.59180199 1
C C1 1 0.21640632 0.93006948 0.38508743 1
C C2 1 0.67365445 0.51359079 -0.11114006 1
C C3 1 0.79491836 0.64246743 0.51597110 1
C C4 1 0.25190759 0.22579397 1.01992680 1
C C5 1 0.47309007 -0.01320871 0.81347274 1
| -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
_chemical_formula_sum C12
_cell_volume 70.02813360
_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 0.75964718 0.50000000 0.61083538 1.0
C C1 1 0.98266249 0.50000000 0.81754994 1.0
C C2 1 0.93901558 0.00000000 0.31377743 1.0
C C3 1 0.06098442 0.00000000 0.68622257 1.0
C C4 1 0.01733751 0.50000000 0.18245006 1.0
C C5 1 0.74035282 0.00000000 0.38916462 1.0
C C6 1 0.25964718 0.00000000 0.61083538 1.0
C C7 1 0.48266249 0.00000000 0.81754994 1.0
C C8 1 0.43901558 0.50000000 0.31377743 1.0
C C9 1 0.56098442 0.50000000 0.68622257 1.0
C C10 1 0.51733751 0.00000000 0.18245006 1.0
C C11 1 0.24035282 0.50000000 0.38916462 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.99287221,
0.16938553,
0.59180199
],
[
0.21640632,
0.93006948,
0.38508743
],
[
0.67365445,
0.51359079,
0.88885994
],
[
0.79491836,
0.64246743,
0.5159711
],
[
0.25190759,
0.22579397,
0.01992679999999991
],
[
0.47309007,
0.98679129,
0.81347274
]
] | [
[
2.397424595498403,
0,
0.6386043761980637
],
[
0.7584544340707979,
3.0147779019500813,
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
_chemical_formula_sum C6
_cell_volume 34.96643919
_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 0.58046399 0.96052700 0.67035304 1
C C1 1 0.32167891 0.47363038 0.09910335 1
C C2 1 0.10105063 0.91909000 0.89251246 1
C C3 1 -0.21967324 0.56307086 0.59461386 1
C C4 1 0.90026049 0.31626849 -0.03118258 1
C C5 1 0.35871702 0.40631797 0.46404628 1
| -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
_chemical_formula_sum C12
_cell_volume 69.93299301
_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 0.73970668 0.00000000 0.88892029 1.0
C C1 1 0.98315499 0.50000000 0.31767060 1.0
C C2 1 0.76029332 0.50000000 0.11107971 1.0
C C3 1 0.93843475 0.00000000 0.81318111 1.0
C C4 1 0.06156525 0.00000000 0.18681889 1.0
C C5 1 0.01684501 0.50000000 0.68232940 1.0
C C6 1 0.23970668 0.50000000 0.88892029 1.0
C C7 1 0.48315499 0.00000000 0.31767060 1.0
C C8 1 0.26029332 0.00000000 0.11107971 1.0
C C9 1 0.43843475 0.50000000 0.81318111 1.0
C C10 1 0.56156525 0.50000000 0.18681889 1.0
C C11 1 0.51684501 0.00000000 0.68232940 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.58046399,
0.960527,
0.67035304
],
[
0.32167891,
0.47363038,
0.09910335
],
[
0.10105063,
0.91909,
0.89251246
],
[
0.78032676,
0.56307086,
0.59461386
],
[
0.90026049,
0.31626849,
0.96881742
],
[
0.35871702,
0.40631797,
0.46404628
]
] | [
[
2.481576361859515,
0,
0.004249312896861603
],
[
1.238823001547044,
3.3392772663329007,
0.9576372460332995
],
[
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
_chemical_formula_sum C10
_cell_volume 73.54019299
_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 0.57842633 0.51213477 0.40732071 1
C C1 1 0.57815889 1.02996390 0.40775161 1
C C2 1 0.09773855 0.75452786 0.92143511 1
C C3 1 1.09690548 0.27291573 0.92171017 1
C C4 1 0.69234028 0.71525011 0.51908603 1
C C5 1 0.34197569 0.24331578 0.16386971 1
C C6 1 0.95315292 0.58872613 0.77313667 1
C C7 1 0.34119977 0.54121078 0.16383642 1
C C8 1 0.72085129 0.19606392 0.55636265 1
C C9 1 0.98150579 1.06936413 0.81040263 1
| -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
_chemical_formula_sum C20
_cell_volume 147.15075291
_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 0.37825375 0.24066854 0.75965611 1.0
C C1 1 0.37825375 0.75933146 0.75965611 1.0
C C2 1 0.12174625 0.74066854 0.24034389 1.0
C C3 1 0.12174625 0.25933146 0.24034389 1.0
C C4 1 0.32237109 0.50000000 0.64574216 1.0
C C5 1 0.50000000 0.85012405 0.00000000 1.0
C C6 1 0.19534577 0.50000000 0.38492952 1.0
C C7 1 0.50000000 0.14987595 0.00000000 1.0
C C8 1 0.30465423 0.00000000 0.61507048 1.0
C C9 1 0.17762891 0.00000000 0.35425784 1.0
C C10 1 0.87825375 0.74066854 0.75965611 1.0
C C11 1 0.87825375 0.25933146 0.75965611 1.0
C C12 1 0.62174625 0.24066854 0.24034389 1.0
C C13 1 0.62174625 0.75933146 0.24034389 1.0
C C14 1 0.82237109 0.00000000 0.64574216 1.0
C C15 1 0.00000000 0.35012405 0.00000000 1.0
C C16 1 0.69534577 0.00000000 0.38492952 1.0
C C17 1 0.00000000 0.64987595 0.00000000 1.0
C C18 1 0.80465423 0.50000000 0.61507048 1.0
C C19 1 0.67762891 0.50000000 0.35425784 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.57842633,
0.51213477,
0.40732071
],
[
0.57815889,
0.029963900000000043,
0.40775161
],
[
0.09773855,
0.75452786,
0.92143511
],
[
0.09690547999999999,
0.27291573,
0.92171017
],
[
0.69234028,
0.71525011,
0.51908603
],
[
0.34197569,
0.24331578,
0.16386971
],
[
0.95315292,
0.58872613,
0.77313667
],
[
0.34119977,
0.54121078,
0.16383642
],
[
0.72085129,
0.19606392,
0.55636265
],
[
0.98150579,
0.06936413000000008,
0.81040263
]
] | [
[
2.9011455908278094,
0,
-0.5306663539554379
],
[
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
_chemical_formula_sum C6
_cell_volume 32.61513352
_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 0.46708030 0.10725876 0.67448971 1
C C1 1 0.13377176 0.85703362 0.59132662 1
C C2 1 0.80018282 0.10664325 0.00837469 1
C C3 1 0.46674999 0.85686302 -0.07520888 1
C C4 1 -0.19927706 0.85621419 0.25853033 1
C C5 1 1.13411407 0.10673965 0.34137762 1
| -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
_chemical_formula_sum C8
_cell_volume 43.48688028
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.50000000 0.00000000 1.0
C C1 1 0.25000000 0.25000000 0.75000000 1.0
C C2 1 0.00000000 0.00000000 0.50000000 1.0
C C3 1 0.25000000 0.75000000 0.25000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
C C5 1 0.75000000 0.25000000 0.25000000 1.0
C C6 1 0.50000000 0.00000000 0.00000000 1.0
C C7 1 0.75000000 0.75000000 0.75000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.4670803,
0.10725876,
0.67448971
],
[
0.13377176,
0.85703362,
0.59132662
],
[
0.80018282,
0.10664325,
0.00837469
],
[
0.46674999,
0.85686302,
0.92479112
],
[
0.80072294,
0.85621419,
0.25853033
],
[
0.13411407000000009,
0.10673965,
0.34137762
]
] | [
[
2.4425847489854022,
0,
0.4712037865127137
],
[
1.0856100912319535,
2.030302865526637,
0.942085195802204
],
[
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
_chemical_formula_sum C8
_cell_volume 57.38427488
_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 0.78863023 0.22551465 0.16954705 1
C C1 1 0.37096980 0.39307742 0.25201049 1
C C2 1 0.53869831 0.72548263 0.41959815 1
C C3 1 0.28863037 0.22552845 0.66955432 1
C C4 1 0.62082166 0.89318283 1.00191881 1
C C5 1 0.12097873 -0.10694214 0.50202528 1
C C6 1 0.87087893 0.39314297 0.75194982 1
C C7 1 0.03856247 0.72557199 0.91947359 1
| -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
_chemical_formula_sum C4
_cell_volume 28.78742413
_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 0.83387086 0.00000000 0.50136260 1.0
C C1 1 0.16612914 0.00000000 0.49863740 1.0
C C2 1 0.33387086 0.50000000 0.50136260 1.0
C C3 1 0.66612914 0.50000000 0.49863740 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.78863023,
0.22551465,
0.16954705
],
[
0.3709698,
0.39307742,
0.25201049
],
[
0.53869831,
0.72548263,
0.41959815
],
[
0.28863037,
0.22552845,
0.66955432
],
[
0.62082166,
0.89318283,
0.0019188100000000485
],
[
0.12097873,
0.89305786,
0.50202528
],
[
0.87087893,
0.39314297,
0.75194982
],
[
0.03856247,
0.72557199,
0.91947359
]
] | [
[
2.1997482870677985,
0,
-1.0345223199343196
],
[
-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
_chemical_formula_sum C12
_cell_volume 71.97822352
_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 0.02824500 0.49754651 1.05410030 1
C C1 1 0.79252910 0.33325730 0.58996074 1
C C2 1 0.54325481 0.30605213 1.08618810 1
C C3 1 0.11549445 0.62722283 0.22857425 1
C C4 1 0.90574759 0.77411958 0.81255089 1
C C5 1 0.34260108 0.80047129 0.68534324 1
C C6 1 0.47684661 0.10383101 -0.04233451 1
C C7 1 0.91153350 0.10817505 0.82723777 1
C C8 1 0.65878325 1.00691573 0.32115281 1
C C9 1 0.59423718 0.81911947 0.18627376 1
C C10 1 0.23541546 0.40850730 0.47623295 1
C C11 1 0.22603676 0.95067618 0.45649700 1
| -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
_chemical_formula_sum C24
_cell_volume 143.95645150
_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 0.02585530 0.00000000 0.55164681 1.0
C C1 1 0.29378552 0.50000000 0.92321804 1.0
C C2 1 0.04189920 0.50000000 0.39224023 1.0
C C3 1 0.11309228 0.00000000 0.85579708 1.0
C C4 1 0.40508060 0.50000000 0.58667047 1.0
C C5 1 0.34147677 0.00000000 0.48581453 1.0
C C6 1 0.47763790 0.00000000 0.06149650 1.0
C C7 1 0.41242404 0.50000000 0.93541282 1.0
C C8 1 0.15938156 0.50000000 0.32806854 1.0
C C9 1 0.09194203 0.50000000 0.00539323 1.0
C C10 1 0.23692163 0.00000000 0.88474025 1.0
C C11 1 0.22705365 0.00000000 0.40717318 1.0
C C12 1 0.52585530 0.50000000 0.55164681 1.0
C C13 1 0.79378552 0.00000000 0.92321804 1.0
C C14 1 0.54189920 0.00000000 0.39224023 1.0
C C15 1 0.61309228 0.50000000 0.85579708 1.0
C C16 1 0.90508060 0.00000000 0.58667047 1.0
C C17 1 0.84147677 0.50000000 0.48581453 1.0
C C18 1 0.97763790 0.50000000 0.06149650 1.0
C C19 1 0.91242404 0.00000000 0.93541282 1.0
C C20 1 0.65938155 0.00000000 0.32806854 1.0
C C21 1 0.59194203 0.00000000 0.00539323 1.0
C C22 1 0.73692163 0.50000000 0.88474025 1.0
C C23 1 0.72705365 0.50000000 0.40717318 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.028245,
0.49754651,
0.05410029999999999
],
[
0.7925291,
0.3332573,
0.58996074
],
[
0.54325481,
0.30605213,
0.08618809999999999
],
[
0.11549445,
0.62722283,
0.22857425
],
[
0.90574759,
0.77411958,
0.81255089
],
[
0.34260108,
0.80047129,
0.68534324
],
[
0.47684661,
0.10383101,
0.95766549
],
[
0.9115335,
0.10817505,
0.82723777
],
[
0.65878325,
0.006915730000000009,
0.32115281
],
[
0.59423718,
0.81911947,
0.18627376
],
[
0.23541546,
0.4085073,
0.47623295
],
[
0.22603676,
0.95067618,
0.456497
]
] | [
[
2.4210422340830813,
0,
-0.4533372201639776
],
[
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
_chemical_formula_sum C8
_cell_volume 58.67952891
_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 0.81820730 0.42412962 0.82661591 1
C C1 1 0.31271126 0.39857520 0.79747989 1
C C2 1 0.63010809 0.95415530 0.35163111 1
C C3 1 0.31314477 -0.04831183 0.34532746 1
C C4 1 0.62931336 0.70845501 0.10950123 1
C C5 1 -0.05338127 0.26432790 0.66344398 1
C C6 1 0.44112171 0.23928728 0.63400049 1
C C7 1 0.94628498 0.71123422 0.11563493 1
| -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
_chemical_formula_sum C8
_cell_volume 58.67952891
_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 0.09242117 0.68854280 0.59223508 1.0
C C1 1 0.06686675 0.18304675 0.11587506 1.0
C C2 1 0.62244685 0.50044358 0.87912068 1.0
C C3 1 0.61997972 0.18348027 0.56846101 1.0
C C4 1 0.37755315 0.49955642 0.12087932 1.0
C C5 1 0.93313325 0.81695325 0.88412494 1.0
C C6 1 0.90757883 0.31145720 0.40776492 1.0
C C7 1 0.38002028 0.81651973 0.43153899 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.8182073,
0.42412962,
0.82661591
],
[
0.31271126,
0.3985752,
0.79747989
],
[
0.63010809,
0.9541553,
0.35163111
],
[
0.31314477,
0.9516881699999999,
0.34532746
],
[
0.62931336,
0.70845501,
0.10950123
],
[
0.94661873,
0.2643279,
0.66344398
],
[
0.44112171,
0.23928728,
0.63400049
],
[
0.94628498,
0.71123422,
0.11563493
]
] | [
[
3.8567109293341977,
0,
-2.6476807386756707
],
[
-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
_chemical_formula_sum C10
_cell_volume 66.10610632
_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 0.55893839 0.81465623 0.42468030 1
C C1 1 0.37001429 0.81412757 0.83026440 1
C C2 1 0.05356641 0.65726197 0.43759507 1
C C3 1 0.69246088 1.20914817 0.18001211 1
C C4 1 0.87461232 0.65669943 0.81855549 1
C C5 1 0.02577512 0.31815265 0.50462884 1
C C6 1 1.24358957 0.20827779 0.07624658 1
C C7 1 1.36018365 0.16449387 0.84585087 1
C C8 1 0.57137050 0.16553264 0.41127040 1
C C9 1 0.90573767 0.31810697 0.75240374 1
| -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
_chemical_formula_sum C10
_cell_volume 66.10670161
_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 0.59446205 0.81465623 0.70279205 1.0
C C1 1 0.40553795 0.81465623 0.29720795 1.0
C C2 1 0.08909007 0.65726197 0.68987728 1.0
C C3 1 0.72798454 0.20914817 0.94746024 1.0
C C4 1 0.91090993 0.65726197 0.31012272 1.0
C C5 1 0.06129878 0.31815265 0.62284351 1.0
C C6 1 0.27201546 0.20914817 0.05253976 1.0
C C7 1 0.39570731 0.16449387 0.28162148 1.0
C C8 1 0.60429269 0.16449387 0.71837852 1.0
C C9 1 0.93870122 0.31815265 0.37715649 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.55893839,
0.81465623,
0.4246803
],
[
0.37001429,
0.81412757,
0.8302644
],
[
0.05356641,
0.65726197,
0.43759507
],
[
0.69246088,
0.20914816999999997,
0.18001211
],
[
0.87461232,
0.65669943,
0.81855549
],
[
0.02577512,
0.31815265,
0.50462884
],
[
0.24358956999999992,
0.20827779,
0.07624658
],
[
0.36018364999999997,
0.16449387,
0.84585087
],
[
0.5713705,
0.16553264,
0.4112704
],
[
0.90573767,
0.31810697,
0.75240374
]
] | [
[
2.396199155933405,
0,
0.4555076258461942
],
[
-0.0038676985068400193,
4.228691919935537,
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
_chemical_formula_sum C10
_cell_volume 57.32644926
_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 1.31601881 0.22227665 0.42734609 1
C C1 1 0.31620638 -0.08769405 0.85644225 1
C C2 1 0.81643169 0.23147119 0.67565623 1
C C3 1 0.81656819 0.53996403 0.24555852 1
C C4 1 0.81628508 0.15118624 0.85638086 1
C C5 1 0.31644080 -0.14903743 0.05100106 1
C C6 1 0.81652961 0.60106090 0.05076808 1
C C7 1 0.31648281 0.30074839 0.24562904 1
C C8 1 0.31636388 0.47116909 0.67547509 1
C C9 1 0.81600444 0.98219329 0.42720908 1
| -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
_chemical_formula_sum C10
_cell_volume 57.32645108
_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 0.75000000 0.38044220 0.87593550 1.0
C C1 1 0.75000000 0.11950906 0.30503166 1.0
C C2 1 0.25000000 0.61955780 0.12406450 1.0
C C3 1 0.25000000 0.88049094 0.69496834 1.0
C C4 1 0.25000000 0.88049094 0.30503166 1.0
C C5 1 0.75000000 0.37541125 0.50000000 1.0
C C6 1 0.25000000 0.62458875 0.50000000 1.0
C C7 1 0.75000000 0.11950906 0.69496834 1.0
C C8 1 0.75000000 0.38044220 0.12406450 1.0
C C9 1 0.25000000 0.61955780 0.87593550 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.3160188100000001,
0.22227665,
0.42734609
],
[
0.31620638,
0.91230595,
0.85644225
],
[
0.81643169,
0.23147119,
0.67565623
],
[
0.81656819,
0.53996403,
0.24555852
],
[
0.81628508,
0.15118624,
0.85638086
],
[
0.3164408,
0.85096257,
0.05100106
],
[
0.81652961,
0.6010609,
0.05076808
],
[
0.31648281,
0.30074839,
0.24562904
],
[
0.31636388,
0.47116909,
0.67547509
],
[
0.81600444,
0.98219329,
0.42720908
]
] | [
[
2.4831199982190904,
0,
-0.00009404480477460318
],
[
-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
_chemical_formula_sum C8
_cell_volume 56.95009472
_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 -0.03346921 0.89106805 0.18119230 1
C C1 1 -0.03351914 0.89111166 0.68119429 1
C C2 1 0.80087814 1.05843123 0.93084283 1
C C3 1 0.30034783 0.55834022 0.18089994 1
C C4 1 0.80092151 0.05842970 0.43084662 1
C C5 1 0.46658944 0.39114941 0.43117503 1
C C6 1 0.46651463 0.39113067 -0.06882509 1
C C7 1 0.30036509 0.55833126 0.68089287 1
| -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
_chemical_formula_sum C4
_cell_volume 28.50343147
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.16726815 0.00000000 1.0
C C1 1 0.50000000 0.33273185 0.00000000 1.0
C C2 1 0.50000000 0.66726815 0.00000000 1.0
C C3 1 0.00000000 0.83273185 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.96653079,
0.89106805,
0.1811923
],
[
0.96648086,
0.89111166,
0.68119429
],
[
0.80087814,
0.058431230000000056,
0.93084283
],
[
0.30034783,
0.55834022,
0.18089994
],
[
0.80092151,
0.0584297,
0.43084662
],
[
0.46658944,
0.39114941,
0.43117503
],
[
0.46651463,
0.39113067,
0.93117491
],
[
0.30036509,
0.55833126,
0.68089287
]
] | [
[
2.9509539947527936,
0,
0.40876163928692066
],
[
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
_chemical_formula_sum C6
_cell_volume 43.52543017
_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 0.84921735 0.78794674 0.41328311 1
C C1 1 0.06388854 0.79101878 0.60444975 1
C C2 1 0.12022403 0.78955785 0.10635909 1
C C3 1 0.46515835 0.78829436 0.41428018 1
C C4 1 0.90539763 0.78646740 0.91533298 1
C C5 1 0.50391530 -0.21145083 0.10532448 1
| -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
_chemical_formula_sum C6
_cell_volume 43.52543017
_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 0.01876423 0.13550334 0.34653799 1.0
C C1 1 0.42153002 0.92083215 0.15537135 1.0
C C2 1 0.98123577 0.86449666 0.65346201 1.0
C C3 1 0.63535468 0.51956234 0.34554092 1.0
C C4 1 0.57846998 0.07916785 0.84462865 1.0
C C5 1 0.36464532 0.48043766 0.65445908 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.84921735,
0.78794674,
0.41328311
],
[
0.06388854,
0.79101878,
0.60444975
],
[
0.12022403,
0.78955785,
0.10635909
],
[
0.46515835,
0.78829436,
0.41428018
],
[
0.90539763,
0.7864674,
0.91533298
],
[
0.5039153,
0.78854917,
0.10532448
]
] | [
[
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
_chemical_formula_sum C8
_cell_volume 56.63704826
_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 0.21826036 0.81225444 0.05080529 1
C C1 1 0.55353832 0.14317803 0.05047994 1
C C2 1 0.71599869 0.81263833 0.55039130 1
C C3 1 0.30252110 0.64329926 0.30044653 1
C C4 1 0.05108856 0.14356170 0.55010658 1
C C5 1 0.96755443 0.31247957 0.30070866 1
C C6 1 0.46750481 0.31228959 0.80028820 1
C C7 1 0.80297264 0.64316457 0.80017580 1
| -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
_chemical_formula_sum C4
_cell_volume 28.32136434
_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 0.83480345 0.50000000 0.00228066 1.0
C C1 1 0.16519655 0.50000000 0.99771934 1.0
C C2 1 0.33480345 0.00000000 0.00228066 1.0
C C3 1 0.66519655 0.00000000 0.99771934 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.21826036,
0.81225444,
0.05080529
],
[
0.55353832,
0.14317803,
0.05047994
],
[
0.71599869,
0.81263833,
0.5503913
],
[
0.3025211,
0.64329926,
0.30044653
],
[
0.05108856,
0.1435617,
0.55010658
],
[
0.96755443,
0.31247957,
0.30070866
],
[
0.46750481,
0.31228959,
0.8002882
],
[
0.80297264,
0.64316457,
0.8001758
]
] | [
[
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
_chemical_formula_sum C6
_cell_volume 43.62007579
_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 0.87642591 0.94850359 0.37901821 1
C C1 1 0.87650932 0.94860529 0.71226102 1
C C2 1 0.87649919 0.61520394 0.71241442 1
C C3 1 0.87655529 0.61524347 1.04566373 1
C C4 1 0.87657645 0.28185780 0.04578496 1
C C5 1 -0.12343617 0.28190731 0.37902096 1
| -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
_chemical_formula_sum C2
_cell_volume 14.54002526
_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 0.33344223 0.16663200 0.49997885 1.0
C C1 1 0.66655777 0.83336800 0.50002115 1.0
| [
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,
0.28190731,
0.37902096
]
] | [
[
2.883297226767136,
0,
-2.2568397844146895
],
[
-0.5168986002466256,
3.6037664384278294,
-2.0994118353301423
],
[
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
_chemical_formula_sum C10
_cell_volume 58.58304229
_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 0.36760491 0.42038617 0.00421938 1
C C1 1 0.99887373 0.92489925 0.13433945 1
C C2 1 0.87510880 0.54996554 0.50739682 1
C C3 1 -0.00117348 0.55175180 0.13448336 1
C C4 1 0.13478508 0.90062238 0.77167262 1
C C5 1 0.25376762 0.42152924 0.38703553 1
C C6 1 0.25402147 1.05469130 0.38709069 1
C C7 1 0.36744519 1.05598958 1.00398586 1
C C8 1 0.87533459 0.92536438 0.50750288 1
C C9 1 0.13441899 0.57372355 0.77159231 1
| -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
_chemical_formula_sum C10
_cell_volume 58.58334557
_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 0.00000000 0.18219830 0.00421938 1.0
C C1 1 0.50000000 0.68671137 0.13433945 1.0
C C2 1 0.00000000 0.31177766 0.50739682 1.0
C C3 1 0.50000000 0.31328863 0.13433945 1.0
C C4 1 0.00000000 0.66243450 0.77167262 1.0
C C5 1 0.50000000 0.18334136 0.38703553 1.0
C C6 1 0.50000000 0.81665864 0.38703553 1.0
C C7 1 0.00000000 0.81780170 0.00421938 1.0
C C8 1 0.00000000 0.68822234 0.50739682 1.0
C C9 1 0.00000000 0.33756550 0.77167262 1.0
| [
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,
0.38703553
],
[
0.25402147,
0.0546913,
0.38709069
],
[
0.36744519,
0.055989580000000094,
0.003985860000000008
],
[
0.87533459,
0.92536438,
0.50750288
],
[
0.13441899,
0.57372355,
0.77159231
]
] | [
[
2.2717389367168535,
0,
-1.0067188979574098
],
[
-0.002236210943063135,
4.174599399575196,
-0.00011147658786622014
],
[
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
_chemical_formula_sum C10
_cell_volume 70.97703715
_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 0.69993234 0.39822751 0.51914710 1
C C1 1 0.26962565 0.25804683 0.15136095 1
C C2 1 0.18997613 0.41916403 0.59058301 1
C C3 1 0.71936631 0.35261274 0.37043618 1
C C4 1 0.38258021 1.02920019 0.85795303 1
C C5 1 0.17878823 0.44299674 0.74364729 1
C C6 1 0.23453631 0.32235426 0.29881695 1
C C7 1 0.78837047 0.22077837 0.08083238 1
C C8 1 0.60092242 0.59697786 0.81400217 1
C C9 1 0.80435744 0.18425607 0.92830814 1
| -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
_chemical_formula_sum C20
_cell_volume 141.95503770
_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 0.28484666 0.00000000 0.31610693 1.0
C C1 1 0.21515334 0.50000000 0.68389307 1.0
C C2 1 0.29531492 0.50000000 0.24467101 1.0
C C3 1 0.26203927 0.00000000 0.46481785 1.0
C C4 1 0.10033300 0.50000000 0.97730100 1.0
C C5 1 0.30723127 0.50000000 0.09160674 1.0
C C6 1 0.23796073 0.50000000 0.53518215 1.0
C C7 1 0.20468508 0.00000000 0.75532899 1.0
C C8 1 0.39966700 0.00000000 0.02269900 1.0
C C9 1 0.19276873 0.00000000 0.90839326 1.0
C C10 1 0.78484666 0.50000000 0.31610693 1.0
C C11 1 0.71515334 0.00000000 0.68389307 1.0
C C12 1 0.79531492 0.00000000 0.24467101 1.0
C C13 1 0.76203927 0.50000000 0.46481785 1.0
C C14 1 0.60033300 0.00000000 0.97730100 1.0
C C15 1 0.80723127 0.00000000 0.09160674 1.0
C C16 1 0.73796073 0.00000000 0.53518215 1.0
C C17 1 0.70468508 0.50000000 0.75532899 1.0
C C18 1 0.89966700 0.50000000 0.02269900 1.0
C C19 1 0.69276873 0.50000000 0.90839326 1.0
| [
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,
0.44299674,
0.74364729
],
[
0.23453631,
0.32235426,
0.29881695
],
[
0.78837047,
0.22077837,
0.08083238
],
[
0.60092242,
0.59697786,
0.81400217
],
[
0.80435744,
0.18425607,
0.92830814
]
] | [
[
2.452169781993638,
0,
-0.0010340102874554712
],
[
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
_chemical_formula_sum C10
_cell_volume 62.78054799
_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 -0.16492569 0.67288595 0.40396470 1
C C1 1 0.99244764 0.23897247 0.95732259 1
C C2 1 0.27923904 -0.05092921 0.96335238 1
C C3 1 0.88762095 0.90988130 0.82456273 1
C C4 1 0.80153324 0.55447531 0.70769680 1
C C5 1 0.33195732 1.18655079 0.38364084 1
C C6 1 -0.16276940 0.11259339 0.52322131 1
C C7 1 1.17450632 0.62033656 0.82995958 1
C C8 1 0.36560783 0.30446362 0.08011516 1
C C9 1 0.32961754 0.74665332 0.26471171 1
| -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
_chemical_formula_sum C20
_cell_volume 125.56111710
_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 0.49511200 0.00000000 0.74316758 1.0
C C1 1 0.21843305 0.00000000 0.30925410 1.0
C C2 1 0.21541816 0.00000000 0.01935242 1.0
C C3 1 0.28458184 0.50000000 0.98064758 1.0
C C4 1 0.34324595 0.00000000 0.62475694 1.0
C C5 1 0.50488800 0.00000000 0.25683242 1.0
C C6 1 0.43548369 0.50000000 0.18287502 1.0
C C7 1 0.28156695 0.50000000 0.69074590 1.0
C C8 1 0.65675405 0.00000000 0.37524306 1.0
C C9 1 0.56451631 0.50000000 0.81712498 1.0
C C10 1 0.99511200 0.50000000 0.74316758 1.0
C C11 1 0.71843305 0.50000000 0.30925410 1.0
C C12 1 0.71541816 0.50000000 0.01935242 1.0
C C13 1 0.78458184 0.00000000 0.98064758 1.0
C C14 1 0.84324595 0.50000000 0.62475694 1.0
C C15 1 0.00488800 0.50000000 0.25683242 1.0
C C16 1 0.93548369 0.00000000 0.18287502 1.0
C C17 1 0.78156695 0.00000000 0.69074590 1.0
C C18 1 0.15675405 0.50000000 0.37524306 1.0
C C19 1 0.06451631 0.00000000 0.81712498 1.0
| [
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,
0.18655079000000008,
0.38364084
],
[
0.8372306,
0.11259339,
0.52322131
],
[
0.1745063200000001,
0.62033656,
0.82995958
],
[
0.36560783,
0.30446362,
0.08011516
],
[
0.32961754,
0.74665332,
0.26471171
]
] | [
[
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
_chemical_formula_sum C8
_cell_volume 45.44884141
_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 0.95462696 0.31320961 0.17978933 1
C C1 1 0.89581376 1.19685370 0.82426397 1
C C2 1 0.72443822 0.85602522 0.89253576 1
C C3 1 0.11351364 0.62768258 0.36149619 1
C C4 1 0.38194913 0.16900744 0.29862719 1
C C5 1 0.44016504 0.28321786 0.65454386 1
C C6 1 0.61224341 0.62491724 0.58620233 1
C C7 1 0.22371475 0.85445124 0.11907298 1
| -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
_chemical_formula_sum C16
_cell_volume 90.89770591
_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 0.71366109 0.50000000 0.05941893 1.0
C C1 1 0.77183904 0.50000000 0.41494429 1.0
C C2 1 0.44225328 0.00000000 0.34667250 1.0
C C3 1 0.55642460 0.50000000 0.87771207 1.0
C C4 1 0.78633891 0.00000000 0.94058107 1.0
C C5 1 0.72816096 0.00000000 0.58505571 1.0
C C6 1 0.55774672 0.00000000 0.65332750 1.0
C C7 1 0.44357540 0.50000000 0.12228793 1.0
C C8 1 0.21366109 0.00000000 0.05941893 1.0
C C9 1 0.27183904 0.00000000 0.41494429 1.0
C C10 1 0.94225328 0.50000000 0.34667250 1.0
C C11 1 0.05642460 0.00000000 0.87771207 1.0
C C12 1 0.28633891 0.50000000 0.94058107 1.0
C C13 1 0.22816096 0.50000000 0.58505571 1.0
C C14 1 0.05774672 0.50000000 0.65332750 1.0
C C15 1 0.94357540 0.00000000 0.12228793 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.95462696,
0.31320961,
0.17978933
],
[
0.89581376,
0.1968536999999999,
0.82426397
],
[
0.72443822,
0.85602522,
0.89253576
],
[
0.11351364,
0.62768258,
0.36149619
],
[
0.38194913,
0.16900744,
0.29862719
],
[
0.44016504,
0.28321786,
0.65454386
],
[
0.61224341,
0.62491724,
0.58620233
],
[
0.22371475,
0.85445124,
0.11907298
]
] | [
[
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
_chemical_formula_sum C10
_cell_volume 59.13711060
_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 0.93800840 0.75941582 0.68796444 1
C C1 1 0.90931639 0.72894424 0.21946963 1
C C2 1 0.66445872 0.48615636 0.83076775 1
C C3 1 0.29790836 0.39882771 0.68770205 1
C C4 1 0.44764700 1.22197514 0.45406986 1
C C5 1 0.18034814 0.00297649 0.07709044 1
C C6 1 0.02626404 0.12584504 0.83082615 1
C C7 1 0.27118054 0.36846050 0.21941047 1
C C8 1 0.76436451 -0.09419608 0.45407461 1
C C9 1 0.54148449 0.64255767 0.07671688 1
| -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
_chemical_formula_sum C20
_cell_volume 118.27423716
_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 0.51434600 0.18093208 0.76575259 1.0
C C1 1 0.48565400 0.18093208 0.23424741 1.0
C C2 1 0.24094144 0.18107719 0.62294929 1.0
C C3 1 0.01434600 0.31906792 0.76575259 1.0
C C4 1 0.00000000 0.15739243 0.00000000 1.0
C C5 1 0.75905856 0.18107719 0.37705071 1.0
C C6 1 0.74094144 0.31892281 0.62294929 1.0
C C7 1 0.98565400 0.31906792 0.23424741 1.0
C C8 1 0.50000000 0.34260757 0.00000000 1.0
C C9 1 0.25905856 0.31892281 0.37705071 1.0
C C10 1 0.01434600 0.68093208 0.76575259 1.0
C C11 1 0.98565400 0.68093208 0.23424741 1.0
C C12 1 0.74094144 0.68107719 0.62294929 1.0
C C13 1 0.51434600 0.81906792 0.76575259 1.0
C C14 1 0.50000000 0.65739243 0.00000000 1.0
C C15 1 0.25905856 0.68107719 0.37705071 1.0
C C16 1 0.24094144 0.81892281 0.62294929 1.0
C C17 1 0.48565400 0.81906792 0.23424741 1.0
C C18 1 0.00000000 0.84260757 0.00000000 1.0
C C19 1 0.75905856 0.81892281 0.37705071 1.0
| [
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,
0.39882771,
0.68770205
],
[
0.447647,
0.22197514000000007,
0.45406986
],
[
0.18034814,
0.00297649,
0.07709044
],
[
0.02626404,
0.12584504,
0.83082615
],
[
0.27118054,
0.3684605,
0.21941047
],
[
0.76436451,
0.90580392,
0.45407461
],
[
0.54148449,
0.64255767,
0.07671688
]
] | [
[
3.27768245220416,
0,
0.0194229275065954
],
[
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
_chemical_formula_sum C16
_cell_volume 91.98005120
_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 0.44593431 -0.06552987 0.62838081 1
C C1 1 0.51669965 0.36873193 0.44617516 1
C C2 1 0.54323841 0.15769989 0.39283401 1
C C3 1 0.96768910 0.33046886 0.57156947 1
C C4 1 0.58268692 0.64148874 0.27881649 1
C C5 1 0.09432735 0.20876244 0.26139802 1
C C6 1 0.21769733 0.50038475 0.06541702 1
C C7 1 0.60029778 0.13218188 1.01008179 1
C C8 1 0.97883563 0.60353715 0.56822326 1
C C9 1 0.42645954 0.43559895 0.89669660 1
C C10 1 0.69604330 0.65827879 0.07320797 1
C C11 1 0.07918236 0.04973163 0.15944855 1
C C12 1 0.45110910 0.64366400 0.67052503 1
C C13 1 0.90108029 1.02292128 0.70874032 1
C C14 1 0.73155361 -0.05258326 0.92293674 1
C C15 1 1.05017684 0.75963124 0.31764407 1
| -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
_chemical_formula_sum C16
_cell_volume 91.98005120
_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 0.44593431 0.43714906 0.37161919 1.0
C C1 1 0.51669965 0.18509291 0.55382484 1.0
C C2 1 0.54323841 0.44946610 0.60716599 1.0
C C3 1 0.96768910 0.09796167 0.42843053 1.0
C C4 1 0.58268692 0.07969477 0.72118351 1.0
C C5 1 0.09432735 0.52983954 0.73860198 1.0
C C6 1 0.21769733 0.43419823 0.93458298 1.0
C C7 1 0.60029778 0.85773633 0.98991821 1.0
C C8 1 0.97883563 0.82823959 0.43177674 1.0
C C9 1 0.42645954 0.66770445 0.10330340 1.0
C C10 1 0.69604330 0.26851324 0.92679203 1.0
C C11 1 0.07918236 0.79081982 0.84055145 1.0
C C12 1 0.45110910 0.68581097 0.32947497 1.0
C C13 1 0.90108029 0.26833840 0.29125968 1.0
C C14 1 0.73155361 0.12964652 0.07706326 1.0
C C15 1 0.05017684 0.92272469 0.68235593 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | [
[
0.44593431,
0.93447013,
0.62838081
],
[
0.51669965,
0.36873193,
0.44617516
],
[
0.54323841,
0.15769989,
0.39283401
],
[
0.9676891,
0.33046886,
0.57156947
],
[
0.58268692,
0.64148874,
0.27881649
],
[
0.09432735,
0.20876244,
0.26139802
],
[
0.21769733,
0.50038475,
0.06541702
],
[
0.60029778,
0.13218188,
0.01008179000000009
],
[
0.97883563,
0.60353715,
0.56822326
],
[
0.42645954,
0.43559895,
0.8966966
],
[
0.6960433,
0.65827879,
0.07320797
],
[
0.07918236,
0.04973163,
0.15944855
],
[
0.4511091,
0.643664,
0.67052503
],
[
0.90108029,
0.022921280000000044,
0.70874032
],
[
0.73155361,
0.94741674,
0.92293674
],
[
0.05017684,
0.75963124,
0.31764407
]
] | [
[
2.4344207296349527,
0,
0.34574417366547805
],
[
-0.1264081437844191,
5.004342568101877,
2.881449711910393
],
[
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
_chemical_formula_sum C12
_cell_volume 71.45564493
_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 0.76836260 0.32650931 0.52105961 1
C C1 1 0.69427666 0.32817608 0.96301022 1
C C2 1 0.39364501 0.65748760 0.50406494 1
C C3 1 0.21226527 0.52421657 0.39712409 1
C C4 1 0.35003242 0.64869281 0.88389397 1
C C5 1 0.71384918 0.06513526 0.25053723 1
C C6 1 0.63871244 0.99057134 -0.03136608 1
C C7 1 0.68278040 0.34205455 0.31954986 1
C C8 1 0.96152582 0.69398905 0.08517071 1
C C9 1 0.14968907 0.85317081 0.16713376 1
C C10 1 0.71012379 -0.04716476 0.75457819 1
C C11 1 0.10341006 0.64753468 0.75056548 1
| -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
_chemical_formula_sum C12
_cell_volume 71.45564493
_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 0.71057779 0.15243108 0.52105961 1.0
C C1 1 0.34271312 0.70881370 0.96301022 1.0
C C2 1 0.10229005 0.83844746 0.50406494 1.0
C C3 1 0.39061064 0.07865934 0.39712409 1.0
C C4 1 0.76607361 0.46741322 0.88389397 1.0
C C5 1 0.03561359 0.68432751 0.25053723 1.0
C C6 1 0.39265364 0.04079474 0.96863392 1.0
C C7 1 0.99766974 0.33839559 0.31954986 1.0
C C8 1 0.95330347 0.22084024 0.08517071 1.0
C C9 1 0.68317717 0.97969543 0.16713376 1.0
C C10 1 0.53529802 0.29258657 0.75457819 1.0
C C11 1 0.14602446 0.60189984 0.75056548 1.0
| [
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,
0.6574876,
0.50406494
],
[
0.21226527,
0.52421657,
0.39712409
],
[
0.35003242,
0.64869281,
0.88389397
],
[
0.71384918,
0.06513526,
0.25053723
],
[
0.63871244,
0.99057134,
0.96863392
],
[
0.6827804,
0.34205455,
0.31954986
],
[
0.96152582,
0.69398905,
0.08517071
],
[
0.14968907,
0.85317081,
0.16713376
],
[
0.71012379,
0.95283524,
0.75457819
],
[
0.10341006,
0.64753468,
0.75056548
]
] | [
[
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
_chemical_formula_sum C6
_cell_volume 45.39714243
_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 0.70616898 0.16271035 0.39466336 1
C C1 1 0.32514674 0.16218454 0.39470465 1
C C2 1 0.76537134 1.16218870 0.89438885 1
C C3 1 0.36032797 0.16254647 0.70300539 1
C C4 1 0.97897948 0.16166016 0.70290230 1
C C5 1 0.92007899 0.16231678 0.20338975 1
| -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
_chemical_formula_sum C12
_cell_volume 90.87794252
_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 0.80948888 0.17308363 0.99973709 1.0
C C1 1 0.19051112 0.17308363 0.00026291 1.0
C C2 1 0.00000000 0.42294637 0.00000000 1.0
C C3 1 0.30948888 0.32691637 0.99973709 1.0
C C4 1 0.69051112 0.32691637 0.00026291 1.0
C C5 1 0.50000000 0.07705363 0.00000000 1.0
C C6 1 0.30948888 0.67308363 0.99973709 1.0
C C7 1 0.69051112 0.67308363 0.00026291 1.0
C C8 1 0.50000000 0.92294637 0.00000000 1.0
C C9 1 0.80948888 0.82691637 0.99973709 1.0
C C10 1 0.19051112 0.82691637 0.00026291 1.0
C C11 1 0.00000000 0.57705363 0.00000000 1.0
| [
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,
0.16231678,
0.20338975
]
] | [
[
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
_chemical_formula_sum C20
_cell_volume 119.23043491
_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 0.48984471 0.87320682 0.17912403 1
C C1 1 0.55882100 0.07263489 0.77523825 1
C C2 1 0.82287151 0.52410716 0.75593073 1
C C3 1 0.12073010 0.75075423 0.48964153 1
C C4 1 0.12563501 0.54038548 0.28400342 1
C C5 1 -0.18700716 0.42013774 0.61135209 1
C C6 1 -0.02338188 0.18035763 0.70370825 1
C C7 1 0.44758535 0.49597892 0.03229380 1
C C8 1 0.94682902 0.19428423 0.04268702 1
C C9 1 0.92779650 0.41537869 -0.02673281 1
C C10 1 0.29686767 0.72965486 0.87812922 1
C C11 1 0.82315121 0.19914490 0.35637287 1
C C12 1 0.98373590 0.77550955 0.13816195 1
C C13 1 0.25400370 0.66397489 0.70770074 1
C C14 1 0.52689300 0.86971291 0.38869915 1
C C15 1 0.63990524 0.43838230 0.24819064 1
C C16 1 0.77677902 0.83406036 0.90932699 1
C C17 1 0.47113314 0.09541526 0.05755662 1
C C18 1 0.37766227 0.09423172 0.36929901 1
C C19 1 0.21210718 0.52618596 0.48945979 1
| -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
_chemical_formula_sum C20
_cell_volume 119.23043491
_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 0.31072068 0.87320682 0.17912403 1.0
C C1 1 0.78358275 0.07263489 0.77523825 1.0
C C2 1 0.06694078 0.52410716 0.75593073 1.0
C C3 1 0.63108857 0.75075423 0.48964153 1.0
C C4 1 0.84163159 0.54038548 0.28400342 1.0
C C5 1 0.20164075 0.42013774 0.61135209 1.0
C C6 1 0.27290987 0.18035763 0.70370825 1.0
C C7 1 0.41529155 0.49597892 0.03229380 1.0
C C8 1 0.90414200 0.19428423 0.04268702 1.0
C C9 1 0.95452931 0.41537869 0.97326719 1.0
C C10 1 0.41873845 0.72965486 0.87812922 1.0
C C11 1 0.46677834 0.19914490 0.35637287 1.0
C C12 1 0.84557395 0.77550955 0.13816195 1.0
C C13 1 0.54630296 0.66397489 0.70770074 1.0
C C14 1 0.13819385 0.86971291 0.38869915 1.0
C C15 1 0.39171460 0.43838230 0.24819064 1.0
C C16 1 0.86745203 0.83406036 0.90932699 1.0
C C17 1 0.41357652 0.09541526 0.05755662 1.0
C C18 1 0.00836326 0.09423172 0.36929901 1.0
C C19 1 0.72264739 0.52618596 0.48945979 1.0
| [
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,
0.52410716,
0.75593073
],
[
0.1207301,
0.75075423,
0.48964153
],
[
0.12563501,
0.54038548,
0.28400342
],
[
0.8129928399999999,
0.42013774,
0.61135209
],
[
0.97661812,
0.18035763,
0.70370825
],
[
0.44758535,
0.49597892,
0.0322938
],
[
0.94682902,
0.19428423,
0.04268702
],
[
0.9277965,
0.41537869,
0.97326719
],
[
0.29686767,
0.72965486,
0.87812922
],
[
0.82315121,
0.1991449,
0.35637287
],
[
0.9837359,
0.77550955,
0.13816195
],
[
0.2540037,
0.66397489,
0.70770074
],
[
0.526893,
0.86971291,
0.38869915
],
[
0.63990524,
0.4383823,
0.24819064
],
[
0.77677902,
0.83406036,
0.90932699
],
[
0.47113314,
0.09541526,
0.05755662
],
[
0.37766227,
0.09423172,
0.36929901
],
[
0.21210718,
0.52618596,
0.48945979
]
] | [
[
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
_chemical_formula_sum C8
_cell_volume 45.57538367
_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 0.86032976 -0.10136013 0.59929310 1
C C1 1 0.51629821 0.44015494 0.90205340 1
C C2 1 0.74711252 0.24708958 0.36388090 1
C C3 1 1.10325591 0.23886087 1.01654210 1
C C4 1 0.01696657 0.47239344 0.36887149 1
C C5 1 0.09237056 0.70510349 0.06097827 1
C C6 1 0.50547192 0.90624578 0.94663655 1
C C7 1 0.59070555 0.67357934 0.59410679 1
| -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
_chemical_formula_sum C8
_cell_volume 45.57539776
_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 0.82577515 0.00000000 0.38229390 1.0
C C1 1 0.36729022 0.50000000 0.07953360 1.0
C C2 1 0.17422485 0.00000000 0.61770610 1.0
C C3 1 0.16599615 0.00000000 0.96504490 1.0
C C4 1 0.39952871 0.50000000 0.61271551 1.0
C C5 1 0.63270978 0.50000000 0.92046640 1.0
C C6 1 0.83400385 0.00000000 0.03495510 1.0
C C7 1 0.60047129 0.50000000 0.38728449 1.0
| [
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,
0.70510349,
0.06097827
],
[
0.50547192,
0.90624578,
0.94663655
],
[
0.59070555,
0.67357934,
0.59410679
]
] | [
[
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
_chemical_formula_sum C10
_cell_volume 74.06750542
_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 0.98337186 0.30948339 0.86559936 1
C C1 1 0.54520565 0.28910700 0.74916087 1
C C2 1 0.78826528 0.63897064 0.93636024 1
C C3 1 0.02985796 0.57714793 0.51222940 1
C C4 1 0.55121638 0.45463759 0.58289186 1
C C5 1 0.20983682 0.77643265 0.96872984 1
C C6 1 0.44709577 0.95662542 0.32636070 1
C C7 1 0.96699805 0.83586494 0.39872921 1
C C8 1 1.01320774 0.10413621 0.04341055 1
C C9 1 0.45309878 0.12129833 0.15968408 1
| -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
_chemical_formula_sum C10
_cell_volume 74.06750542
_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 0.48508206 0.10267359 0.41109441 1.0
C C1 1 0.04691585 0.08229720 0.29465591 1.0
C C2 1 0.28997548 0.43216084 0.48185528 1.0
C C3 1 0.53156816 0.37033813 0.05772444 1.0
C C4 1 0.05292658 0.24782779 0.12838691 1.0
C C5 1 0.71002452 0.56783916 0.51814472 1.0
C C6 1 0.94707342 0.75217221 0.87161309 1.0
C C7 1 0.46843184 0.62966187 0.94227556 1.0
C C8 1 0.51491794 0.89732641 0.58890559 1.0
C C9 1 0.95308415 0.91770280 0.70534409 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.98337186,
0.30948339,
0.86559936
],
[
0.54520565,
0.289107,
0.74916087
],
[
0.78826528,
0.63897064,
0.93636024
],
[
0.02985796,
0.57714793,
0.5122294
],
[
0.55121638,
0.45463759,
0.58289186
],
[
0.20983682,
0.77643265,
0.96872984
],
[
0.44709577,
0.95662542,
0.3263607
],
[
0.96699805,
0.83586494,
0.39872921
],
[
0.013207739999999912,
0.10413621,
0.04341055
],
[
0.45309878,
0.12129833,
0.15968408
]
] | [
[
2.4235941394089036,
0,
0.3866334504706169
],
[
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
_chemical_formula_sum C8
_cell_volume 50.15041622
_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 0.99646392 0.80029302 0.61522201 1
C C1 1 0.68414113 0.86684694 0.78293426 1
C C2 1 -0.16633952 0.95413058 0.11867380 1
C C3 1 0.83320334 0.20450250 0.28000536 1
C C4 1 0.84931633 0.46181516 0.11846688 1
C C5 1 0.68382356 0.14378619 0.61510296 1
C C6 1 0.84873615 0.71214668 0.27952403 1
C C7 1 -0.00258241 0.52348963 0.78307628 1
| -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
_chemical_formula_sum C16
_cell_volume 100.30177672
_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 0.63887853 0.82831688 0.91607286 1.0
C C1 1 0.36112147 0.17168312 0.08392714 1.0
C C2 1 0.37411781 0.24691516 0.41952466 1.0
C C3 1 0.12588219 0.74691516 0.58047534 1.0
C C4 1 0.37411781 0.75308484 0.41952466 1.0
C C5 1 0.13887853 0.67168312 0.91607286 1.0
C C6 1 0.62588219 0.75308484 0.58047534 1.0
C C7 1 0.36112147 0.82831688 0.08392714 1.0
C C8 1 0.13887853 0.32831688 0.91607286 1.0
C C9 1 0.86112147 0.67168311 0.08392714 1.0
C C10 1 0.87411781 0.74691516 0.41952466 1.0
C C11 1 0.62588219 0.24691516 0.58047534 1.0
C C12 1 0.87411781 0.25308484 0.41952466 1.0
C C13 1 0.63887853 0.17168312 0.91607286 1.0
C C14 1 0.12588219 0.25308484 0.58047534 1.0
C C15 1 0.86112147 0.32831688 0.08392714 1.0
| [
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,
0.61510296
],
[
0.84873615,
0.71214668,
0.27952403
],
[
0.99741759,
0.52348963,
0.78307628
]
] | [
[
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
_chemical_formula_sum C6
_cell_volume 39.56994625
_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 0.46895612 0.48696892 0.43582247 1
C C1 1 0.64291336 0.98901340 0.76531276 1
C C2 1 0.03760815 0.15316610 0.87332408 1
C C3 1 0.69995354 0.14577241 0.20646152 1
C C4 1 0.86380891 0.65141468 0.54371293 1
C C5 1 0.80615201 0.49403829 0.10283453 1
| -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
_chemical_formula_sum C6
_cell_volume 39.56994625
_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 0.00307682 0.61434778 0.28124920 1.0
C C1 1 0.49962929 0.44179359 0.61073949 1.0
C C2 1 0.99692318 0.38565222 0.71875080 1.0
C C3 1 0.00144035 0.72618335 0.05188824 1.0
C C4 1 0.50037071 0.55820641 0.38926051 1.0
C C5 1 0.99855965 0.27381665 0.94811176 1.0
| [
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,
0.10283453
]
] | [
[
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
_chemical_formula_sum C8
_cell_volume 57.19312283
_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 -0.14185240 0.04670105 0.53428915 1
C C1 1 0.35957016 0.04693683 0.03419769 1
C C2 1 0.85815848 0.54671177 0.53427968 1
C C3 1 0.69061045 0.71303501 0.36821486 1
C C4 1 0.69057748 0.21303335 0.36821016 1
C C5 1 0.18871065 0.21270336 0.86837308 1
C C6 1 1.18872852 0.71271656 0.86836610 1
C C7 1 0.35960426 0.54694098 0.03420238 1
| -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
_chemical_formula_sum C6
_cell_volume 42.93406726
_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 0.99938275 1.0
C C1 1 0.33333333 0.66666667 0.00061725 1.0
C C2 1 0.33333333 0.66666667 0.33271608 1.0
C C3 1 0.00000000 0.00000000 0.33395059 1.0
C C4 1 0.00000000 0.00000000 0.66604941 1.0
C C5 1 0.66666667 0.33333333 0.66728392 1.0
| [
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,
0.86837308
],
[
0.18872851999999996,
0.71271656,
0.8683661
],
[
0.35960426,
0.54694098,
0.03420238
]
] | [
[
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
_chemical_formula_sum C12
_cell_volume 88.22834631
_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 -0.25526279 1.14083367 0.82157704 1
C C1 1 0.75641407 0.40307734 0.26912118 1
C C2 1 0.11866163 0.05596869 0.23827161 1
C C3 1 0.22197347 0.03871064 0.06666345 1
C C4 1 1.07276512 0.32798992 0.79054418 1
C C5 1 0.74099113 0.05834882 0.99054746 1
C C6 1 1.09620163 0.55779118 0.27968758 1
C C7 1 0.62892658 0.92716656 0.48035303 1
C C8 1 1.11013948 0.90868741 0.55669055 1
C C9 1 0.78013649 0.63929734 0.75731706 1
C C10 1 0.10901837 0.82650582 0.72577065 1
C C11 1 0.73398714 -0.09431789 0.30856331 1
| -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
_chemical_formula_sum C24
_cell_volume 176.45677243
_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 0.97707346 0.50000000 0.15716392 1.0
C C1 1 0.25330139 0.50000000 0.41940760 1.0
C C2 1 0.26872618 0.50000000 0.07229895 1.0
C C3 1 0.35453026 0.50000000 0.05504090 1.0
C C4 1 0.99258989 0.00000000 0.34432018 1.0
C C5 1 0.89258825 0.50000000 0.07467908 1.0
C C6 1 0.24669861 0.00000000 0.58059240 1.0
C C7 1 0.14546974 0.00000000 0.94495910 1.0
C C8 1 0.10741175 0.50000000 0.92532092 1.0
C C9 1 0.00741011 0.00000000 0.65567982 1.0
C C10 1 0.02292654 0.50000000 0.84283608 1.0
C C11 1 0.23127382 0.00000000 0.92770105 1.0
C C12 1 0.47707346 0.00000000 0.15716392 1.0
C C13 1 0.75330139 0.00000000 0.41940760 1.0
C C14 1 0.76872618 0.00000000 0.07229895 1.0
C C15 1 0.85453026 0.00000000 0.05504090 1.0
C C16 1 0.49258989 0.50000000 0.34432018 1.0
C C17 1 0.39258825 0.00000000 0.07467908 1.0
C C18 1 0.74669861 0.50000000 0.58059240 1.0
C C19 1 0.64546974 0.50000000 0.94495910 1.0
C C20 1 0.60741175 0.00000000 0.92532092 1.0
C C21 1 0.50741011 0.50000000 0.65567982 1.0
C C22 1 0.52292654 0.00000000 0.84283608 1.0
C C23 1 0.73127382 0.50000000 0.92770105 1.0
| [
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,
0.05834882,
0.99054746
],
[
0.09620162999999993,
0.55779118,
0.27968758
],
[
0.62892658,
0.92716656,
0.48035303
],
[
0.11013947999999996,
0.90868741,
0.55669055
],
[
0.78013649,
0.63929734,
0.75731706
],
[
0.10901837,
0.82650582,
0.72577065
],
[
0.73398714,
0.90568211,
0.30856331
]
] | [
[
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
_chemical_formula_sum C8
_cell_volume 52.23332657
_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 0.83461924 0.90577635 -0.01474468 1
C C1 1 0.61032692 0.30400847 0.03630871 1
C C2 1 0.45806390 0.74518368 0.89826572 1
C C3 1 0.82677267 0.67303214 0.23278233 1
C C4 1 0.10481838 0.79470358 0.55585256 1
C C5 1 0.55508205 0.78609240 0.66205366 1
C C6 1 0.20354942 0.83344043 0.31984141 1
C C7 1 1.05198592 0.27408835 0.18167719 1
| -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
_chemical_formula_sum C16
_cell_volume 104.46669552
_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 0.00346811 0.50000000 0.12376350 1.0
C C1 1 0.27882536 0.00000000 0.07271012 1.0
C C2 1 0.12725925 0.00000000 0.21075310 1.0
C C3 1 0.99653189 0.50000000 0.87623650 1.0
C C4 1 0.27370588 0.50000000 0.55316626 1.0
C C5 1 0.22629412 0.00000000 0.44683374 1.0
C C6 1 0.37274075 0.50000000 0.78924690 1.0
C C7 1 0.22117464 0.50000000 0.92728988 1.0
C C8 1 0.50346811 0.00000000 0.12376350 1.0
C C9 1 0.77882536 0.50000000 0.07271012 1.0
C C10 1 0.62725925 0.50000000 0.21075310 1.0
C C11 1 0.49653189 0.00000000 0.87623650 1.0
C C12 1 0.77370588 0.00000000 0.55316626 1.0
C C13 1 0.72629412 0.50000000 0.44683374 1.0
C C14 1 0.87274075 0.00000000 0.78924690 1.0
C C15 1 0.72117464 0.00000000 0.92728988 1.0
| [
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,
0.66205366
],
[
0.20354942,
0.83344043,
0.31984141
],
[
0.05198591999999991,
0.27408835,
0.18167719
]
] | [
[
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
_chemical_formula_sum C6
_cell_volume 35.01432297
_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 0.73662602 0.32251552 0.85632738 1
C C1 1 0.99471830 0.28474789 0.63430001 1
C C2 1 0.56641809 0.83957274 0.42800438 1
C C3 1 0.11967465 0.68287291 0.55928178 1
C C4 1 0.16536285 0.76751166 0.06281027 1
C C5 1 0.61287749 0.92472978 0.93183518 1
| -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
_chemical_formula_sum C12
_cell_volume 70.02866005
_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 0.25894364 0.50000000 0.11101368 1.0
C C1 1 0.24105636 0.00000000 0.88898632 1.0
C C2 1 0.51747225 0.50000000 0.68269069 1.0
C C3 1 0.43912234 0.00000000 0.81396808 1.0
C C4 1 0.48252775 0.50000000 0.31730931 1.0
C C5 1 0.56087766 0.00000000 0.18603192 1.0
C C6 1 0.75894364 0.00000000 0.11101368 1.0
C C7 1 0.74105636 0.50000000 0.88898632 1.0
C C8 1 0.01747225 0.00000000 0.68269069 1.0
C C9 1 0.93912234 0.50000000 0.81396808 1.0
C C10 1 0.98252775 0.00000000 0.31730931 1.0
C C11 1 0.06087766 0.50000000 0.18603192 1.0
| [
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,
0.93183518
]
] | [
[
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
_chemical_formula_sum C10
_cell_volume 57.87307638
_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 0.88681050 0.01223200 0.05510903 1
C C1 1 0.25452553 0.68570143 0.51415150 1
C C2 1 0.25651791 0.82798459 0.86977831 1
C C3 1 0.40194766 0.36808138 0.68369905 1
C C4 1 0.25760755 0.55520975 0.14169892 1
C C5 1 0.25402323 0.19900709 0.00139303 1
C C6 1 0.74026515 0.19961667 0.51419256 1
C C7 1 -0.11078643 0.88166148 0.68296628 1
C C8 1 0.88770985 0.73941047 0.32705189 1
C C9 1 0.88940615 0.36817614 0.19655083 1
| -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
_chemical_formula_sum C20
_cell_volume 115.74623081
_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 0.36361258 0.59212370 0.00000000 1.0
C C1 1 0.25639910 0.15837966 0.50000000 1.0
C C2 1 0.36361258 0.40787630 0.00000000 1.0
C C3 1 0.50000000 0.08434340 0.50000000 1.0
C C4 1 0.13638742 0.90787630 0.00000000 1.0
C C5 1 0.24360090 0.65837966 0.50000000 1.0
C C6 1 0.50000000 0.91565660 0.50000000 1.0
C C7 1 0.24360090 0.34162034 0.50000000 1.0
C C8 1 0.13638742 0.09212370 0.00000000 1.0
C C9 1 0.25639910 0.84162034 0.50000000 1.0
C C10 1 0.86361258 0.09212370 0.00000000 1.0
C C11 1 0.75639910 0.65837966 0.50000000 1.0
C C12 1 0.86361258 0.90787630 0.00000000 1.0
C C13 1 0.00000000 0.58434340 0.50000000 1.0
C C14 1 0.63638742 0.40787630 0.00000000 1.0
C C15 1 0.74360090 0.15837966 0.50000000 1.0
C C16 1 0.00000000 0.41565660 0.50000000 1.0
C C17 1 0.74360090 0.84162034 0.50000000 1.0
C C18 1 0.63638742 0.59212370 0.00000000 1.0
C C19 1 0.75639910 0.34162034 0.50000000 1.0
| [
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,
0.00139303
],
[
0.74026515,
0.19961667,
0.51419256
],
[
0.88921357,
0.88166148,
0.68296628
],
[
0.88770985,
0.73941047,
0.32705189
],
[
0.88940615,
0.36817614,
0.19655083
]
] | [
[
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
_chemical_formula_sum C6
_cell_volume 43.29010291
_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 1.16863927 0.66547679 0.50223671 1
C C1 1 0.16939561 0.44263645 0.94701713 1
C C2 1 0.16933850 -0.22345101 0.28023265 1
C C3 1 0.16744297 0.33179648 0.16922808 1
C C4 1 0.17101144 0.11038980 0.61308802 1
C C5 1 0.16923160 0.99899359 0.83522682 1
| -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
_chemical_formula_sum C4
_cell_volume 28.88729639
_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 0.66656654 0.50000000 0.49926138 1.0
C C1 1 0.83343346 0.00000000 0.50073862 1.0
C C2 1 0.16656654 0.00000000 0.49926138 1.0
C C3 1 0.33343346 0.50000000 0.50073862 1.0
| [
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,
0.99899359,
0.83522682
]
] | [
[
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
_chemical_formula_sum C6
_cell_volume 32.61604775
_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 1.07671540 0.82020307 0.19332701 1
C C1 1 0.74338207 0.48686973 0.52666035 1
C C2 1 0.57658090 0.07051093 0.19337829 1
C C3 1 0.41004873 0.15353640 0.85999368 1
C C4 1 0.24324757 0.73717760 0.52671162 1
C C5 1 0.90991423 0.40384427 0.86004495 1
| -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
_chemical_formula_sum C8
_cell_volume 43.48808467
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.25000000 0.25000000 0.25000000 1.0
C C1 1 0.50000000 0.00000000 0.50000000 1.0
C C2 1 0.25000000 0.75000000 0.75000000 1.0
C C3 1 0.50000000 0.50000000 0.00000000 1.0
C C4 1 0.75000000 0.25000000 0.75000000 1.0
C C5 1 0.00000000 0.00000000 0.00000000 1.0
C C6 1 0.75000000 0.75000000 0.25000000 1.0
C C7 1 0.00000000 0.50000000 0.50000000 1.0
| [
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,
0.40384427,
0.86004495
]
] | [
[
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
_chemical_formula_sum C6
_cell_volume 39.39328686
_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 0.36446561 1.03409683 0.12760147 1
C C1 1 0.36570936 -0.06234221 0.89620103 1
C C2 1 0.36863213 0.40657291 0.79251216 1
C C3 1 0.36933715 0.30577967 0.56120362 1
C C4 1 -0.13234791 0.23821182 0.45477946 1
C C5 1 0.86615846 0.09951657 0.23399126 1
| -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
_chemical_formula_sum C6
_cell_volume 39.41288394
_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 0.63584142 0.50000000 0.71680108 1.0
C C1 1 0.73228046 0.50000000 0.94820152 1.0
C C2 1 0.26771954 0.50000000 0.05179848 1.0
C C3 1 0.36415858 0.50000000 0.28319892 1.0
C C4 1 0.43172643 0.00000000 0.38962308 1.0
C C5 1 0.56827357 0.00000000 0.61037692 1.0
| [
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,
0.09951657,
0.23399126
]
] | [
[
2.4548218826751045,
0,
-0.03346680205001713
],
[
0.07151014890120115,
2.5138810864344303,
-0.31145091743543885
],
[
0,
0,
6.38348
]
] | [
true,
true,
true
] |
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