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-136210-9760-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48285000
_cell_length_b 3.74782000
_cell_length_c 3.84070000
_cell_angle_alpha 89.98239000
_cell_angle_beta 89.99775000
_cell_angle_gamma 90.00998000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.73876700
_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 0.82256793 0.52381831 0.05187601 1
C C1 1 0.32242959 0.28788679 0.05202424 1
C C2 1 0.82282497 0.79143808 0.34630088 1
C C3 1 0.82251000 0.52367283 0.64086373 1
C C4 1 0.32240213 0.28766942 0.64100959 1
C C5 1 0.32281838 1.02007496 0.34641945 1
| -154.155937 | 51 | 51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48285000
_cell_length_b 3.74782000
_cell_length_c 3.84070000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.73876926
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.75000000 0.11807444 0.79449386 1.0
C C1 1 0.25000000 0.88192556 0.79449386 1.0
C C2 1 0.75000000 0.38569422 0.50000000 1.0
C C3 1 0.75000000 0.11807444 0.20550614 1.0
C C4 1 0.25000000 0.88192556 0.20550614 1.0
C C5 1 0.25000000 0.61430578 0.50000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.82256793,
0.52381831,
0.05187601
],
[
0.32242959,
0.28788679,
0.05202424
],
[
0.82282497,
0.79143808,
0.34630088
],
[
0.82251,
0.52367283,
0.64086373
],
[
0.32240213,
0.28766942,
0.64100959
],
[
0.32281838,
0.020074960000000086,
0.34641945
]
] | [
[
2.4828499980855665,
0,
0.00009750129147481922
],
[
-0.0006528549840236602,
3.747819766117724,
0.0011519017582410488
],
[
0,
0,
3.8407
]
] | [
true,
true,
true
] |
C-141063-6212-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46190000
_cell_length_b 4.23617000
_cell_length_c 8.90347000
_cell_angle_alpha 79.63882000
_cell_angle_beta 90.00562000
_cell_angle_gamma 90.01036000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 91.34039924
_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 0.92935460 0.62023745 0.75159052 1
C C1 1 -0.07969189 0.09536752 0.54468615 1
C C2 1 0.91843443 0.82895670 0.44947814 1
C C3 1 0.41852710 0.61003739 0.25942051 1
C C4 1 0.41826602 0.24632888 0.30287348 1
C C5 1 0.91816083 1.05569093 0.29071771 1
C C6 1 0.92641288 0.97998109 0.71859200 1
C C7 1 0.41837791 0.63880373 0.43461588 1
C C8 1 0.42940528 0.46051743 0.76394974 1
C C9 1 -0.08099960 0.78929953 0.19538132 1
C C10 1 -0.07795561 -0.08902450 0.03060729 1
C C11 1 0.41948453 0.27511604 0.47895156 1
C C12 1 0.42652806 0.10208437 0.78956328 1
C C13 1 0.42279506 0.97388524 0.95718862 1
| -154.246391 | 6 | 6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23617000
_cell_length_b 2.46190000
_cell_length_c 8.90347000
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.36118000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 91.34040093
_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 0.37976255 0.50000000 0.75159052 1.0
C C1 1 0.90463248 0.50000000 0.54468615 1.0
C C2 1 0.17104330 0.50000000 0.44947814 1.0
C C3 1 0.38996261 0.00000000 0.25942051 1.0
C C4 1 0.75367112 0.00000000 0.30287348 1.0
C C5 1 0.94430907 0.50000000 0.29071771 1.0
C C6 1 0.02001891 0.50000000 0.71859200 1.0
C C7 1 0.36119627 0.00000000 0.43461588 1.0
C C8 1 0.53948257 0.00000000 0.76394974 1.0
C C9 1 0.21070047 0.50000000 0.19538132 1.0
C C10 1 0.08902450 0.50000000 0.03060729 1.0
C C11 1 0.72488396 0.00000000 0.47895156 1.0
C C12 1 0.89791563 0.00000000 0.78956328 1.0
C C13 1 0.02611476 0.00000000 0.95718862 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.9293546,
0.62023745,
0.75159052
],
[
0.92030811,
0.09536752,
0.54468615
],
[
0.91843443,
0.8289567,
0.44947814
],
[
0.4185271,
0.61003739,
0.25942051
],
[
0.41826602,
0.24632888,
0.30287348
],
[
0.91816083,
0.055690929999999916,
0.29071771
],
[
0.92641288,
0.97998109,
0.718592
],
[
0.41837791,
0.63880373,
0.43461588
],
[
0.42940528,
0.46051743,
0.76394974
],
[
0.9190004,
0.78929953,
0.19538132
],
[
0.92204439,
0.9109754999999999,
0.03060729
],
[
0.41948453,
0.27511604,
0.47895156
],
[
0.42652806,
0.10208437,
0.78956328
],
[
0.42279506,
0.97388524,
0.95718862
]
] | [
[
2.461899988156835,
0,
-0.00024148162561669388
],
[
-0.0006912362268652984,
4.167093062833095,
0.7618866036233866
],
[
0,
0,
8.90347
]
] | [
true,
true,
true
] |
C-193922-5339-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45999000
_cell_length_b 3.40414000
_cell_length_c 5.31872000
_cell_angle_alpha 96.22840000
_cell_angle_beta 90.01221000
_cell_angle_gamma 111.30440000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.21334083
_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 0.79516587 0.36414617 0.90665184 1
C C1 1 0.42484382 0.62370183 0.30982930 1
C C2 1 0.65263949 0.08182184 0.37739896 1
C C3 1 0.25211271 0.27879698 0.50370782 1
C C4 1 0.82550616 0.42656420 0.18246128 1
C C5 1 0.28474745 0.34247738 0.77973079 1
| -154.156321 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34303942
_cell_length_b 2.45999000
_cell_length_c 5.31872000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.69201340
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.42688045
_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 0.24479079 0.00000000 0.43653948 1.0
C C1 1 0.11501296 0.50000000 0.03336202 1.0
C C2 1 0.38498704 0.00000000 0.96663798 1.0
C C3 1 0.28746538 0.50000000 0.83948350 1.0
C C4 1 0.21253462 0.00000000 0.16051650 1.0
C C5 1 0.25520921 0.50000000 0.56346052 1.0
C C6 1 0.74479079 0.50000000 0.43653948 1.0
C C7 1 0.61501296 0.00000000 0.03336202 1.0
C C8 1 0.88498704 0.50000000 0.96663798 1.0
C C9 1 0.78746538 0.00000000 0.83948350 1.0
C C10 1 0.71253462 0.50000000 0.16051650 1.0
C C11 1 0.75520921 0.00000000 0.56346052 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.79516587,
0.36414617,
0.90665184
],
[
0.42484382,
0.62370183,
0.3098293
],
[
0.65263949,
0.08182184,
0.37739896
],
[
0.25211271,
0.27879698,
0.50370782
],
[
0.82550616,
0.4265642,
0.18246128
],
[
0.28474745,
0.34247738,
0.77973079
]
] | [
[
2.459989944141482,
0,
-0.0005242354310893525
],
[
-1.2368803344325703,
3.1499043122909587,
-0.36932235419047604
],
[
0,
0,
5.31872
]
] | [
true,
true,
true
] |
C-113056-5626-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45866000
_cell_length_b 4.56498000
_cell_length_c 6.96801000
_cell_angle_alpha 82.16228000
_cell_angle_beta 74.04618000
_cell_angle_gamma 108.37590000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.19622956
_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 0.78661793 0.77456727 0.78611587 1
C C1 1 0.01332558 0.14955884 0.73695968 1
C C2 1 -0.45695818 0.75156880 0.45929701 1
C C3 1 0.58320809 0.53474133 0.31420907 1
C C4 1 0.88495281 0.65904998 0.59323744 1
C C5 1 0.71669970 0.04862089 0.31405981 1
C C6 1 0.91538168 0.26649333 0.93359398 1
C C7 1 -0.10783374 0.33216107 0.37965727 1
C C8 1 0.10637637 0.62924050 0.91304078 1
C C9 1 0.66433493 -0.00848397 0.11252599 1
C C10 1 0.68755219 0.29575661 0.61688919 1
C C11 1 0.99885864 0.76211434 0.10552501 1
| -154.090838 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45866000
_cell_length_b 4.45056061
_cell_length_c 6.72162939
_cell_angle_alpha 102.62776625
_cell_angle_beta 94.63718290
_cell_angle_gamma 103.24312699
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.19622956
_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 0.20183347 0.77456727 0.21388413 1.0
C C1 1 0.39927358 0.14955884 0.26304032 1.0
C C2 1 0.74922997 0.75156880 0.54070299 1.0
C C3 1 0.63732417 0.53474133 0.68579093 1.0
C C4 1 0.18085973 0.65904998 0.40676256 1.0
C C5 1 0.01786138 0.04862089 0.68594019 1.0
C C6 1 0.41751767 0.26649333 0.06640602 1.0
C C7 1 0.06033754 0.33216107 0.62034273 1.0
C C8 1 0.60982335 0.62924050 0.08695922 1.0
C C9 1 0.21465511 0.99151603 0.88747401 1.0
C C10 1 0.99131523 0.29575661 0.38311081 1.0
C C11 1 0.65773069 0.76211434 0.89447499 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.78661793,
0.77456727,
0.78611587
],
[
0.01332558,
0.14955884,
0.73695968
],
[
0.54304182,
0.7515688,
0.45929701
],
[
0.58320809,
0.53474133,
0.31420907
],
[
0.88495281,
0.65904998,
0.59323744
],
[
0.7166997,
0.04862089,
0.31405981
],
[
0.91538168,
0.26649333,
0.93359398
],
[
0.89216626,
0.33216107,
0.37965727
],
[
0.10637637,
0.6292405,
0.91304078
],
[
0.66433493,
0.99151603,
0.11252599
],
[
0.68755219,
0.29575661,
0.61688919
],
[
0.99885864,
0.76211434,
0.10552501
]
] | [
[
2.3639611339231728,
0,
0.6757934247243516
],
[
-1.6747200828435238,
4.200812847800688,
0.6225162345459336
],
[
0,
0,
6.96801
]
] | [
true,
true,
true
] |
C-170882-2973-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51418000
_cell_length_b 4.58824000
_cell_length_c 6.66484000
_cell_angle_alpha 69.90309000
_cell_angle_beta 75.00102000
_cell_angle_gamma 75.39403000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.60363162
_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 0.41679535 0.31323103 0.95604283 1
C C1 1 1.30559719 0.00322749 0.08526369 1
C C2 1 0.45917891 0.77367900 0.00377295 1
C C3 1 0.63638710 0.46239486 0.48001923 1
C C4 1 0.12807832 0.31409663 0.61022010 1
C C5 1 -0.05359811 0.41891369 0.81572204 1
C C6 1 0.34863627 0.46372165 0.13401187 1
C C7 1 0.81898613 0.35764077 0.27416062 1
C C8 1 0.48611109 0.84114814 0.43688012 1
C C9 1 0.00719825 -0.00584236 0.31283223 1
C C10 1 0.75848706 0.78186898 0.77615434 1
C C11 1 0.27909544 0.93592362 0.65202418 1
| -154.166133 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51418000
_cell_length_b 4.58824000
_cell_length_c 6.48597805
_cell_angle_alpha 104.79344439
_cell_angle_beta 96.98990020
_cell_angle_gamma 104.60597000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.60363162
_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 0.55490498 0.92475469 0.58898452 1.0
C C1 1 0.53688228 0.61475115 0.45976366 1.0
C C2 1 0.46311772 0.38524885 0.54023634 1.0
C C3 1 0.81133683 0.07391852 0.06500812 1.0
C C4 1 0.18866317 0.92608148 0.93499188 1.0
C C5 1 0.16561923 0.03043735 0.72930531 1.0
C C6 1 0.44509502 0.07524531 0.41101548 1.0
C C7 1 0.83438077 0.96956265 0.27069469 1.0
C C8 1 0.00475195 0.45267180 0.10814723 1.0
C C9 1 0.60771268 0.60568130 0.23219512 1.0
C C10 1 0.39228732 0.39431870 0.76780488 1.0
C C11 1 0.99524805 0.54732820 0.89185277 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.41679535,
0.31323103,
0.95604283
],
[
0.3055971900000001,
0.00322749,
0.08526369
],
[
0.45917891,
0.773679,
0.00377295
],
[
0.6363871,
0.46239486,
0.48001923
],
[
0.12807832,
0.31409663,
0.6102201
],
[
0.94640189,
0.41891369,
0.81572204
],
[
0.34863627,
0.46372165,
0.13401187
],
[
0.81898613,
0.35764077,
0.27416062
],
[
0.48611109,
0.84114814,
0.43688012
],
[
0.00719825,
0.99415764,
0.31283223
],
[
0.75848706,
0.78186898,
0.77615434
],
[
0.27909544,
0.93592362,
0.65202418
]
] | [
[
2.428522977863725,
0,
0.6506744334826026
],
[
0.7754186784037531,
4.238529023300488,
1.5765607788543983
],
[
0,
0,
6.66484
]
] | [
true,
true,
true
] |
C-53840-4050-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45068000
_cell_length_b 4.62614000
_cell_length_c 4.54054000
_cell_angle_alpha 94.10602000
_cell_angle_beta 74.36659000
_cell_angle_gamma 122.01314000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.87358440
_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 0.19476622 0.78420273 0.63398164 1
C C1 1 0.83463824 0.10643706 0.99703795 1
C C2 1 0.33811430 0.17603847 0.13011290 1
C C3 1 -0.14631307 -0.02818477 0.69055363 1
C C4 1 0.97685613 0.49742629 0.49366324 1
C C5 1 0.31867378 0.31016193 0.43662103 1
| -154.255976 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74513152
_cell_length_b 2.45068000
_cell_length_c 3.92262727
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.00605488
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 83.74718221
_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 0.53443317 0.50000000 0.35661178 1.0
C C1 1 0.71596133 0.00000000 0.03437745 1.0
C C2 1 0.28403867 0.00000000 0.96562255 1.0
C C3 1 0.56271917 0.00000000 0.16899928 1.0
C C4 1 0.46556683 0.50000000 0.64338822 1.0
C C5 1 0.43728083 0.00000000 0.83100072 1.0
C C6 1 0.03443317 0.00000000 0.35661178 1.0
C C7 1 0.21596133 0.50000000 0.03437745 1.0
C C8 1 0.78403867 0.50000000 0.96562255 1.0
C C9 1 0.06271917 0.50000000 0.16899928 1.0
C C10 1 0.96556683 0.00000000 0.64338822 1.0
C C11 1 0.93728083 0.50000000 0.83100072 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.19476622,
0.78420273,
0.63398164
],
[
0.83463824,
0.10643706,
0.99703795
],
[
0.3381143,
0.17603847,
0.1301129
],
[
0.8536869300000001,
0.97181523,
0.69055363
],
[
0.97685613,
0.49742629,
0.49366324
],
[
0.31867378,
0.31016193,
0.43662103
]
] | [
[
2.360018544228284,
0,
0.6604126992257286
],
[
-2.4538972854122982,
3.907664026850986,
-0.3312420044331525
],
[
0,
0,
4.54054
]
] | [
true,
true,
true
] |
C-101107-3285-59 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52209000
_cell_length_b 7.16695000
_cell_length_c 6.53317000
_cell_angle_alpha 85.61593000
_cell_angle_beta 82.60493000
_cell_angle_gamma 61.60533000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 103.00451488
_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 0.18762362 0.80081909 0.46399629 1
C C1 1 0.62029237 0.89955251 0.35843338 1
C C2 1 0.83992203 0.20280705 0.82010349 1
C C3 1 0.92424643 0.47014292 0.09687761 1
C C4 1 0.67825362 0.20546777 0.48063160 1
C C5 1 -0.12205751 0.81112637 0.14280713 1
C C6 1 0.56162961 0.43068242 0.76689814 1
C C7 1 0.50290680 0.42452623 0.54283347 1
C C8 1 0.29762956 0.14317951 0.35935117 1
C C9 1 0.31908498 0.88418357 0.02928325 1
C C10 1 0.94155519 0.13046268 0.03036735 1
C C11 1 0.57626183 0.77785294 0.81591584 1
C C12 1 0.34024447 0.58186592 0.41122047 1
C C13 1 0.03357431 0.85251525 0.69507772 1
C C14 1 0.90208657 0.53205636 0.86023552 1
C C15 1 0.26396769 0.22408082 0.13512977 1
C C16 1 0.25812644 0.57207033 0.18856481 1
C C17 1 0.78758219 0.08747667 0.68105260 1
| -154.198643 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52209000
_cell_length_b 6.36667844
_cell_length_c 6.53317000
_cell_angle_alpha 87.99061784
_cell_angle_beta 82.60493000
_cell_angle_gamma 81.99974503
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 103.00451488
_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 0.98844271 0.80081909 0.46399629 1.0
C C1 1 0.51984488 0.89955251 0.35843338 1.0
C C2 1 0.04272908 0.20280705 0.82010349 1.0
C C3 1 0.39438935 0.47014292 0.09687761 1.0
C C4 1 0.88372139 0.20546777 0.48063160 1.0
C C5 1 0.68906886 0.81112637 0.14280713 1.0
C C6 1 0.99231203 0.43068242 0.76689814 1.0
C C7 1 0.92743303 0.42452623 0.54283347 1.0
C C8 1 0.44080907 0.14317951 0.35935117 1.0
C C9 1 0.20326855 0.88418357 0.02928325 1.0
C C10 1 0.07201787 0.13046268 0.03036735 1.0
C C11 1 0.35411477 0.77785294 0.81591584 1.0
C C12 1 0.92211039 0.58186592 0.41122047 1.0
C C13 1 0.88608956 0.85251525 0.69507772 1.0
C C14 1 0.43414293 0.53205636 0.86023552 1.0
C C15 1 0.48804851 0.22408082 0.13512977 1.0
C C16 1 0.83019677 0.57207033 0.18856481 1.0
C C17 1 0.87505886 0.08747667 0.68105260 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 | [
[
0.18762362,
0.80081909,
0.46399629
],
[
0.62029237,
0.89955251,
0.35843338
],
[
0.83992203,
0.20280705,
0.82010349
],
[
0.92424643,
0.47014292,
0.09687761
],
[
0.67825362,
0.20546777,
0.4806316
],
[
0.87794249,
0.81112637,
0.14280713
],
[
0.56162961,
0.43068242,
0.76689814
],
[
0.5029068,
0.42452623,
0.54283347
],
[
0.29762956,
0.14317951,
0.35935117
],
[
0.31908498,
0.88418357,
0.02928325
],
[
0.94155519,
0.13046268,
0.03036735
],
[
0.57626183,
0.77785294,
0.81591584
],
[
0.34024447,
0.58186592,
0.41122047
],
[
0.03357431,
0.85251525,
0.69507772
],
[
0.90208657,
0.53205636,
0.86023552
],
[
0.26396769,
0.22408082,
0.13512977
],
[
0.25812644,
0.57207033,
0.18856481
],
[
0.78758219,
0.08747667,
0.6810526
]
] | [
[
2.5011118629380307,
0,
0.3246188798740041
],
[
3.365668739427625,
6.303752970614803,
0.5478546562772915
],
[
0,
0,
6.53317
]
] | [
true,
true,
true
] |
C-90800-1393-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47419000
_cell_length_b 4.80367000
_cell_length_c 4.80480000
_cell_angle_alpha 61.94080000
_cell_angle_beta 75.05895000
_cell_angle_gamma 104.89248000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.63568006
_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 0.18052595 0.63361876 0.29930924 1
C C1 1 0.51348192 0.21662606 0.21626354 1
C C2 1 0.51339038 0.71666994 0.71629134 1
C C3 1 0.17998060 0.82031935 0.48660449 1
C C4 1 0.51408044 0.90399718 0.90297547 1
C C5 1 0.18059811 0.13365963 0.79929175 1
C C6 1 0.51407578 0.40395964 0.40294195 1
C C7 1 0.18010281 0.32034004 -0.01342578 1
| -154.523093 | 194 | 194 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47321311
_cell_length_b 2.47321311
_cell_length_c 4.11931091
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 21.82118255
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33333333 0.66666667 0.56301032 1.0
C C1 1 0.66666667 0.33333333 0.06301032 1.0
C C2 1 0.33333333 0.66666667 0.93698968 1.0
C C3 1 0.66666667 0.33333333 0.43698968 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.18052595,
0.63361876,
0.29930924
],
[
0.51348192,
0.21662606,
0.21626354
],
[
0.51339038,
0.71666994,
0.71629134
],
[
0.1799806,
0.82031935,
0.48660449
],
[
0.51408044,
0.90399718,
0.90297547
],
[
0.18059811,
0.13365963,
0.79929175
],
[
0.51407578,
0.40395964,
0.40294195
],
[
0.18010281,
0.32034004,
0.98657422
]
] | [
[
2.390541611015691,
0,
0.6379082709155796
],
[
-1.8807294716559086,
3.79900728426783,
2.2595676085093928
],
[
0,
0,
4.8048
]
] | [
true,
true,
true
] |
C-172914-2327-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51285000
_cell_length_b 4.19724000
_cell_length_c 5.33372000
_cell_angle_alpha 108.76880000
_cell_angle_beta 117.33861000
_cell_angle_gamma 100.78376000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.67494008
_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 0.63475341 0.00922431 0.62595868 1
C C1 1 0.14579080 0.79046270 -0.08210941 1
C C2 1 0.07284393 0.40869631 0.16307273 1
C C3 1 0.83767625 0.51055812 0.55022255 1
C C4 1 0.56691422 0.69402897 0.36965855 1
C C5 1 0.49352130 0.31205590 0.61459186 1
C C6 1 1.00460741 0.09343318 0.90673850 1
C C7 1 0.64334677 0.84092230 0.15772522 1
C C8 1 0.99598417 0.26163130 0.37488830 1
C C9 1 0.80180832 0.59199799 -0.01766028 1
| -154.139588 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51285000
_cell_length_b 4.19724000
_cell_length_c 4.61223073
_cell_angle_alpha 113.29328142
_cell_angle_beta 93.45597629
_cell_angle_gamma 100.78376000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.67494008
_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 0.54453709 0.40171453 0.35961009 1.0
C C1 1 0.32543161 0.91240805 0.65154200 1.0
C C2 1 0.64356062 0.53935658 0.89672414 1.0
C C3 1 0.26587812 0.82464458 0.28387396 1.0
C C4 1 0.35643938 0.46064342 0.10327586 1.0
C C5 1 0.67456839 0.08759195 0.34845800 1.0
C C6 1 0.45546291 0.59828547 0.64038991 1.0
C C7 1 0.06771027 0.10178307 0.89137663 1.0
C C8 1 0.93228973 0.89821693 0.10862337 1.0
C C9 1 0.73412188 0.17535542 0.71612604 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.63475341,
0.00922431,
0.62595868
],
[
0.1457908,
0.7904627,
0.9178905900000001
],
[
0.07284393,
0.40869631,
0.16307273
],
[
0.83767625,
0.51055812,
0.55022255
],
[
0.56691422,
0.69402897,
0.36965855
],
[
0.4935213,
0.3120559,
0.61459186
],
[
0.0046074099999999785,
0.09343318,
0.9067385
],
[
0.64334677,
0.8409223,
0.15772522
],
[
0.99598417,
0.2616313,
0.3748883
],
[
0.80180832,
0.59199799,
0.98233972
]
] | [
[
3.1204926172729004,
0,
-1.6132702650347592
],
[
-1.5822365647438479,
3.6454906067834307,
-1.3504626268954487
],
[
0,
0,
5.33372
]
] | [
true,
true,
true
] |
C-170908-5383-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48733000
_cell_length_b 4.69569000
_cell_length_c 5.29233000
_cell_angle_alpha 47.49041000
_cell_angle_beta 90.00243000
_cell_angle_gamma 90.00427000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.56632520
_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 0.40885936 0.04496878 0.12167367 1
C C1 1 0.40932734 0.28693423 0.46223394 1
C C2 1 0.40908981 0.39997764 0.11371220 1
C C3 1 -0.09106970 0.55539568 0.65551518 1
C C4 1 0.90932829 0.05650923 0.68743260 1
C C5 1 0.90880944 0.13168047 0.92040788 1
C C6 1 -0.09096920 0.63047969 0.88865719 1
C C7 1 0.40889046 0.64187229 0.45419466 1
| -154.358431 | 10 | 10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05878718
_cell_length_b 2.48733000
_cell_length_c 4.69569000
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.01229599
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.56632533
_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 0.16626049 0.00000000 0.96471225 1.0
C C1 1 0.82570022 0.00000000 0.38218653 1.0
C C2 1 0.17429978 0.00000000 0.61781347 1.0
C C3 1 0.63241899 0.50000000 0.92044384 1.0
C C4 1 0.60050157 0.50000000 0.38741287 1.0
C C5 1 0.36758101 0.50000000 0.07955616 1.0
C C6 1 0.39949843 0.50000000 0.61258713 1.0
C C7 1 0.83373951 0.00000000 0.03528775 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.40885936,
0.04496878,
0.12167367
],
[
0.40932734,
0.28693423,
0.46223394
],
[
0.40908981,
0.39997764,
0.1137122
],
[
0.9089303,
0.55539568,
0.65551518
],
[
0.90932829,
0.05650923,
0.6874326
],
[
0.90880944,
0.13168047,
0.92040788
],
[
0.9090308,
0.63047969,
0.88865719
],
[
0.40889046,
0.64187229,
0.45419466
]
] | [
[
2.4873299977629757,
0,
-0.00010549139831157296
],
[
-0.00021537970699636352,
3.461494781789594,
3.1729416013149363
],
[
0,
0,
5.29233
]
] | [
true,
true,
true
] |
C-56485-2380-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52300000
_cell_length_b 4.45535000
_cell_length_c 5.45119000
_cell_angle_alpha 50.30562000
_cell_angle_beta 99.88805000
_cell_angle_gamma 97.58220000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.42911648
_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 0.15330384 0.74650777 0.80890304 1
C C1 1 0.51315215 0.54253225 0.32123936 1
C C2 1 0.85009994 0.15161152 0.91131971 1
C C3 1 0.02532362 0.31240438 0.09020381 1
C C4 1 0.56404854 0.23305603 0.29040729 1
C C5 1 0.32556170 0.90751449 -0.01204486 1
C C6 1 0.66269479 0.51626919 0.57786021 1
C C7 1 0.61475462 0.82637307 0.60879924 1
| -154.096704 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52300000
_cell_length_b 4.30602205
_cell_length_c 4.45535000
_cell_angle_alpha 103.06927916
_cell_angle_beta 97.58220000
_cell_angle_gamma 94.63849045
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.42911648
_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 0.43600989 0.14065038 0.42359869 1.0
C C1 1 0.07616158 0.62831407 0.11523789 1.0
C C2 1 0.73921379 0.03823372 0.91607827 1.0
C C3 1 0.56399011 0.85934962 0.57640131 1.0
C C4 1 0.02526519 0.65914613 0.45554618 1.0
C C5 1 0.26078621 0.96176628 0.08392173 1.0
C C6 1 0.92383842 0.37168593 0.88476211 1.0
C C7 1 0.97473481 0.34085387 0.54445382 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.15330384,
0.74650777,
0.80890304
],
[
0.51315215,
0.54253225,
0.32123936
],
[
0.85009994,
0.15161152,
0.91131971
],
[
0.02532362,
0.31240438,
0.09020381
],
[
0.56404854,
0.23305603,
0.29040729
],
[
0.3255617,
0.90751449,
0.98795514
],
[
0.66269479,
0.51626919,
0.57786021
],
[
0.61475462,
0.82637307,
0.60879924
]
] | [
[
2.4855212473551767,
0,
-0.4332587321058485
],
[
-0.10071620038744562,
3.42674367483018,
2.8455979435772143
],
[
0,
0,
5.45119
]
] | [
true,
true,
true
] |
C-101121-514-62 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50130000
_cell_length_b 7.29426000
_cell_length_c 8.36104000
_cell_angle_alpha 96.09340000
_cell_angle_beta 107.39054000
_cell_angle_gamma 99.85409000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 141.40600723
_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 0.89869390 0.65487324 0.93640523 1
C C1 1 1.02926705 0.58076285 0.10094741 1
C C2 1 -0.38858405 0.82318661 0.56013254 1
C C3 1 0.71849095 0.84995610 0.15888399 1
C C4 1 0.17988024 0.77081242 0.65509023 1
C C5 1 0.87855090 0.21219730 0.13536617 1
C C6 1 0.66551800 0.51681111 0.76938220 1
C C7 1 0.27402538 0.30426833 0.48149448 1
C C8 1 1.23496898 0.76350938 0.21801936 1
C C9 1 0.36899726 0.69183797 0.38405141 1
C C10 1 0.58128296 0.30696142 0.79133799 1
C C11 1 -0.21997087 0.04682378 0.61821175 1
C C12 1 -0.03636141 1.03035640 0.81175830 1
C C13 1 0.53477305 0.48897705 0.15182176 1
C C14 1 0.48638664 0.78241435 0.96089639 1
C C15 1 0.33617694 0.17142483 0.61217981 1
C C16 1 0.35201875 0.28678394 0.07087091 1
C C17 1 0.85163182 0.43183705 0.49510665 1
C C18 1 0.05034547 0.19646955 0.31599142 1
C C19 1 0.86818399 0.04397979 0.20969947 1
C C20 1 0.42299284 0.91253565 0.82984153 1
C C21 1 0.13678814 0.24419387 0.87885264 1
C C22 1 1.08970023 0.56019133 0.67069082 1
C C23 1 -0.22035916 0.56113927 0.35940260 1
| -154.221589 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.37329300
_cell_length_b 2.50130000
_cell_length_c 7.97885461
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.63105408
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C48
_cell_volume 282.81204645
_cell_formula_units_Z 48
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.46228867 0.50000000 0.93640523 1.0
C C1 1 0.42523347 0.50000000 0.10094741 1.0
C C2 1 0.54644536 0.50000000 0.56013254 1.0
C C3 1 0.55983010 0.00000000 0.15888399 1.0
C C4 1 0.52025826 0.00000000 0.65509023 1.0
C C5 1 0.24095070 0.50000000 0.13536617 1.0
C C6 1 0.39325761 0.50000000 0.76938220 1.0
C C7 1 0.28698621 0.50000000 0.48149448 1.0
C C8 1 0.51660674 0.50000000 0.21801936 1.0
C C9 1 0.48077104 0.50000000 0.38405141 1.0
C C10 1 0.28833276 0.50000000 0.79133799 1.0
C C11 1 0.15826394 0.00000000 0.61821175 1.0
C C12 1 0.15003025 0.00000000 0.81175830 1.0
C C13 1 0.37934058 0.00000000 0.15182176 1.0
C C14 1 0.52605923 0.00000000 0.96089639 1.0
C C15 1 0.22056447 0.50000000 0.61217981 1.0
C C16 1 0.27824402 0.00000000 0.07087091 1.0
C C17 1 0.35077058 0.00000000 0.49510665 1.0
C C18 1 0.23308682 0.50000000 0.31599142 1.0
C C19 1 0.15684195 0.50000000 0.20969947 1.0
C C20 1 0.59111988 0.00000000 0.82984153 1.0
C C21 1 0.25694898 0.00000000 0.87885264 1.0
C C22 1 0.41494772 0.00000000 0.67069082 1.0
C C23 1 0.41542168 0.00000000 0.35940260 1.0
C C24 1 0.96228867 0.00000000 0.93640523 1.0
C C25 1 0.92523347 0.00000000 0.10094741 1.0
C C26 1 0.04644536 0.00000000 0.56013254 1.0
C C27 1 0.05983010 0.50000000 0.15888399 1.0
C C28 1 0.02025826 0.50000000 0.65509023 1.0
C C29 1 0.74095070 0.00000000 0.13536617 1.0
C C30 1 0.89325761 0.00000000 0.76938220 1.0
C C31 1 0.78698621 0.00000000 0.48149448 1.0
C C32 1 0.01660674 0.00000000 0.21801936 1.0
C C33 1 0.98077104 0.00000000 0.38405141 1.0
C C34 1 0.78833276 0.00000000 0.79133799 1.0
C C35 1 0.65826394 0.50000000 0.61821175 1.0
C C36 1 0.65003025 0.50000000 0.81175830 1.0
C C37 1 0.87934058 0.50000000 0.15182176 1.0
C C38 1 0.02605923 0.50000000 0.96089639 1.0
C C39 1 0.72056447 0.00000000 0.61217981 1.0
C C40 1 0.77824402 0.50000000 0.07087091 1.0
C C41 1 0.85077058 0.50000000 0.49510665 1.0
C C42 1 0.73308682 0.00000000 0.31599142 1.0
C C43 1 0.65684195 0.00000000 0.20969947 1.0
C C44 1 0.09111988 0.50000000 0.82984153 1.0
C C45 1 0.75694898 0.50000000 0.87885264 1.0
C C46 1 0.91494772 0.50000000 0.67069082 1.0
C C47 1 0.91542169 0.50000000 0.35940260 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | [
[
0.8986939,
0.65487324,
0.93640523
],
[
0.029267050000000072,
0.58076285,
0.10094741
],
[
0.61141595,
0.82318661,
0.56013254
],
[
0.71849095,
0.8499561,
0.15888399
],
[
0.17988024,
0.77081242,
0.65509023
],
[
0.8785509,
0.2121973,
0.13536617
],
[
0.665518,
0.51681111,
0.7693822
],
[
0.27402538,
0.30426833,
0.48149448
],
[
0.2349689800000001,
0.76350938,
0.21801936
],
[
0.36899726,
0.69183797,
0.38405141
],
[
0.58128296,
0.30696142,
0.79133799
],
[
0.78002913,
0.04682378,
0.61821175
],
[
0.96363859,
0.03035640000000006,
0.8117583
],
[
0.53477305,
0.48897705,
0.15182176
],
[
0.48638664,
0.78241435,
0.96089639
],
[
0.33617694,
0.17142483,
0.61217981
],
[
0.35201875,
0.28678394,
0.07087091
],
[
0.85163182,
0.43183705,
0.49510665
],
[
0.05034547,
0.19646955,
0.31599142
],
[
0.86818399,
0.04397979,
0.20969947
],
[
0.42299284,
0.91253565,
0.82984153
],
[
0.13678814,
0.24419387,
0.87885264
],
[
0.08970023000000005,
0.56019133,
0.67069082
],
[
0.77964084,
0.56113927,
0.3594026
]
] | [
[
2.3869648005479074,
0,
-0.7475966365262015
],
[
-1.5506375564420143,
7.085353842169865,
-0.774282278888181
],
[
0,
0,
8.36104
]
] | [
true,
true,
true
] |
C-57120-3338-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46412000
_cell_length_b 5.61488000
_cell_length_c 6.76744000
_cell_angle_alpha 91.87963000
_cell_angle_beta 82.66266000
_cell_angle_gamma 97.02290000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.15502514
_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 0.71568610 0.62759644 0.91293438 1
C C1 1 0.16067430 0.50952771 0.00676342 1
C C2 1 0.24667311 0.25817334 0.06688969 1
C C3 1 0.59068123 0.77747699 0.23369407 1
C C4 1 0.59076567 0.92322576 0.42344280 1
C C5 1 0.25393626 1.02522386 0.96356025 1
C C6 1 0.16284426 0.07970581 0.42664316 1
C C7 1 0.04170655 0.62580660 0.22241305 1
C C8 1 0.29062503 0.27457484 0.28219401 1
C C9 1 0.22448453 0.23742537 0.61688651 1
C C10 1 0.37925708 0.80258924 0.63088638 1
C C11 1 0.69830572 0.87855772 0.02202949 1
C C12 1 0.29382779 1.03586175 0.74810195 1
C C13 1 0.77408775 0.40281782 0.58174756 1
C C14 1 -0.15638379 0.41896300 0.35247410 1
C C15 1 0.80342750 0.64987875 0.68615318 1
| -154.077915 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46412000
_cell_length_b 5.61488000
_cell_length_c 6.76744000
_cell_angle_alpha 88.12037000
_cell_angle_beta 82.66266000
_cell_angle_gamma 82.97710000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.15502514
_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 0.28431390 0.62759644 0.08706562 1.0
C C1 1 0.83932570 0.50952771 0.99323658 1.0
C C2 1 0.75332689 0.25817334 0.93311031 1.0
C C3 1 0.40931877 0.77747699 0.76630593 1.0
C C4 1 0.40923433 0.92322576 0.57655720 1.0
C C5 1 0.74606374 0.02522386 0.03643975 1.0
C C6 1 0.83715574 0.07970581 0.57335684 1.0
C C7 1 0.95829345 0.62580660 0.77758695 1.0
C C8 1 0.70937497 0.27457484 0.71780599 1.0
C C9 1 0.77551547 0.23742537 0.38311349 1.0
C C10 1 0.62074292 0.80258924 0.36911362 1.0
C C11 1 0.30169428 0.87855772 0.97797051 1.0
C C12 1 0.70617221 0.03586175 0.25189805 1.0
C C13 1 0.22591225 0.40281782 0.41825244 1.0
C C14 1 0.15638379 0.41896300 0.64752590 1.0
C C15 1 0.19657250 0.64987875 0.31384682 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | [
[
0.7156861,
0.62759644,
0.91293438
],
[
0.1606743,
0.50952771,
0.00676342
],
[
0.24667311,
0.25817334,
0.06688969
],
[
0.59068123,
0.77747699,
0.23369407
],
[
0.59076567,
0.92322576,
0.4234428
],
[
0.25393626,
0.025223860000000098,
0.96356025
],
[
0.16284426,
0.07970581,
0.42664316
],
[
0.04170655,
0.6258066,
0.22241305
],
[
0.29062503,
0.27457484,
0.28219401
],
[
0.22448453,
0.23742537,
0.61688651
],
[
0.37925708,
0.80258924,
0.63088638
],
[
0.69830572,
0.87855772,
0.02202949
],
[
0.29382779,
0.035861750000000026,
0.74810195
],
[
0.77408775,
0.40281782,
0.58174756
],
[
0.84361621,
0.418963,
0.3524741
],
[
0.8034275,
0.64987875,
0.68615318
]
] | [
[
2.443942364126585,
0,
0.314695241825099
],
[
-0.6684626924511489,
5.5719042957828995,
-0.18416721162310934
],
[
0,
0,
6.76744
]
] | [
true,
true,
true
] |
C-40102-7970-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47543000
_cell_length_b 3.72279000
_cell_length_c 4.24867000
_cell_angle_alpha 64.01331000
_cell_angle_beta 89.98737000
_cell_angle_gamma 89.95450000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.19503701
_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 0.50350833 0.30637208 0.32173479 1
C C1 1 0.50323864 0.74138836 1.04376953 1
C C2 1 0.50290160 0.89825686 0.32156855 1
C C3 1 1.00344581 0.28685977 0.54452903 1
C C4 1 0.00322754 0.69486748 0.54462582 1
C C5 1 1.00325887 0.85208734 0.82239287 1
| -154.286586 | 63 | 63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72279000
_cell_length_b 7.63822373
_cell_length_c 2.47543000
_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 70.39009703
_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 0.79599614 0.30575230 0.25000000 1.0
C C1 1 0.50000000 0.44473493 0.25000000 1.0
C C2 1 0.20400386 0.30575230 0.25000000 1.0
C C3 1 0.70400386 0.19424770 0.75000000 1.0
C C4 1 0.29599614 0.19424770 0.75000000 1.0
C C5 1 0.00000000 0.05526507 0.75000000 1.0
C C6 1 0.29599614 0.80575230 0.25000000 1.0
C C7 1 0.00000000 0.94473493 0.25000000 1.0
C C8 1 0.70400386 0.80575230 0.25000000 1.0
C C9 1 0.20400386 0.69424770 0.75000000 1.0
C C10 1 0.79599614 0.69424770 0.75000000 1.0
C C11 1 0.50000000 0.55526507 0.75000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.50350833,
0.30637208,
0.32173479
],
[
0.50323864,
0.74138836,
0.043769530000000056
],
[
0.5029016,
0.89825686,
0.32156855
],
[
0.0034458100000001046,
0.28685977,
0.54452903
],
[
0.00322754,
0.69486748,
0.54462582
],
[
0.003258870000000025,
0.85208734,
0.82239287
]
] | [
[
2.475429939857415,
0,
0.0005456716168715451
],
[
0.002596788946625466,
3.346399500383832,
1.6311863856156967
],
[
0,
0,
4.24867
]
] | [
true,
true,
true
] |
C-137399-7235-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47956000
_cell_length_b 6.91585000
_cell_length_c 6.73020000
_cell_angle_alpha 101.72383000
_cell_angle_beta 111.61293000
_cell_angle_gamma 90.03826000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 104.69660628
_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 0.61904604 0.82618793 0.71413476 1
C C1 1 -0.13805797 0.58374411 0.45760914 1
C C2 1 0.41794507 0.06396122 0.01602349 1
C C3 1 0.45315580 0.69688396 0.04982593 1
C C4 1 0.88480080 0.57259054 0.98205273 1
C C5 1 0.34544740 0.87633015 0.44183878 1
C C6 1 0.50175404 0.61448792 0.59754404 1
C C7 1 0.26643769 0.86651623 0.86144773 1
C C8 1 0.75760867 0.37010951 0.35426577 1
C C9 1 0.64005615 0.46946535 0.73790111 1
C C10 1 0.73720264 0.76200335 0.33460920 1
C C11 1 0.30919484 0.08245035 0.40871227 1
C C12 1 0.32377051 0.26309260 0.92178344 1
C C13 1 1.13363368 0.31968724 0.23086175 1
C C14 1 0.06262479 1.09877910 0.16163895 1
C C15 1 0.93091192 0.37028691 0.02761571 1
C C16 1 0.89089143 0.20615201 0.49029472 1
C C17 1 1.11379892 0.33300462 0.71140927 1
| -154.176183 | 6 | 6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25702246
_cell_length_b 2.47956000
_cell_length_c 6.91585000
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.64005494
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 104.69662976
_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 0.71413476 0.50000000 0.82618793 1.0
C C1 1 0.45760914 0.00000000 0.58374411 1.0
C C2 1 0.01602349 0.00000000 0.06396122 1.0
C C3 1 0.04982593 0.00000000 0.69688396 1.0
C C4 1 0.98205273 0.50000000 0.57259054 1.0
C C5 1 0.44183878 0.50000000 0.87633015 1.0
C C6 1 0.59754404 0.50000000 0.61448792 1.0
C C7 1 0.86144773 0.00000000 0.86651623 1.0
C C8 1 0.35426577 0.00000000 0.37010951 1.0
C C9 1 0.73790111 0.50000000 0.46946535 1.0
C C10 1 0.33460920 0.00000000 0.76200335 1.0
C C11 1 0.40871227 0.50000000 0.08245035 1.0
C C12 1 0.92178344 0.00000000 0.26309260 1.0
C C13 1 0.23086175 0.50000000 0.31968724 1.0
C C14 1 0.16163895 0.50000000 0.09877910 1.0
C C15 1 0.02761571 0.50000000 0.37028691 1.0
C C16 1 0.49029472 0.00000000 0.20615201 1.0
C C17 1 0.71140927 0.00000000 0.33300462 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 | [
[
0.61904604,
0.82618793,
0.71413476
],
[
0.86194203,
0.58374411,
0.45760914
],
[
0.41794507,
0.06396122,
0.01602349
],
[
0.4531558,
0.69688396,
0.04982593
],
[
0.8848008,
0.57259054,
0.98205273
],
[
0.3454474,
0.87633015,
0.44183878
],
[
0.50175404,
0.61448792,
0.59754404
],
[
0.26643769,
0.86651623,
0.86144773
],
[
0.75760867,
0.37010951,
0.35426577
],
[
0.64005615,
0.46946535,
0.73790111
],
[
0.73720264,
0.76200335,
0.3346092
],
[
0.30919484,
0.08245035,
0.40871227
],
[
0.32377051,
0.2630926,
0.92178344
],
[
0.13363367999999998,
0.31968724,
0.23086175
],
[
0.06262479,
0.09877910000000001,
0.16163895
],
[
0.93091192,
0.37028691,
0.02761571
],
[
0.89089143,
0.20615201,
0.49029472
],
[
0.11379892000000003,
0.33300462,
0.71140927
]
] | [
[
2.3052305350437714,
0,
-0.9133071629533019
],
[
-0.5617172490622108,
6.748236125710879,
-1.4052630167540179
],
[
0,
0,
6.7302
]
] | [
true,
true,
true
] |
C-170908-5383-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49919000
_cell_length_b 4.26059000
_cell_length_c 5.15198000
_cell_angle_alpha 61.00097000
_cell_angle_beta 89.86721000
_cell_angle_gamma 89.99839000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.98052700
_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 0.33744307 0.01413346 0.59482877 1
C C1 1 0.83736854 0.80353944 0.62133959 1
C C2 1 0.33556749 0.58785074 0.08712280 1
C C3 1 0.83601347 0.50869536 0.96147973 1
C C4 1 -0.16302231 0.50213716 0.54119295 1
C C5 1 0.83568906 0.20719162 0.88097071 1
C C6 1 0.33549336 0.99695613 0.90680593 1
C C7 1 0.33742671 0.42306489 0.41571462 1
| -154.234978 | 10 | 10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26059000
_cell_length_b 2.49919000
_cell_length_c 4.83865402
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.36724564
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.98069349
_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 0.85260009 0.50000000 0.84401142 1.0
C C1 1 0.66851689 0.00000000 0.87052224 1.0
C C2 1 0.91861140 0.50000000 0.33630545 1.0
C C3 1 0.71381294 0.00000000 0.21066238 1.0
C C4 1 0.28618706 0.00000000 0.78933762 1.0
C C5 1 0.33148311 0.00000000 0.12947776 1.0
C C6 1 0.14739991 0.50000000 0.15598858 1.0
C C7 1 0.08138860 0.50000000 0.66369455 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.33744307,
0.01413346,
0.59482877
],
[
0.83736854,
0.80353944,
0.62133959
],
[
0.33556749,
0.58785074,
0.0871228
],
[
0.83601347,
0.50869536,
0.96147973
],
[
0.83697769,
0.50213716,
0.54119295
],
[
0.83568906,
0.20719162,
0.88097071
],
[
0.33549336,
0.99695613,
0.90680593
],
[
0.33742671,
0.42306489,
0.41571462
]
] | [
[
2.499183287959607,
0,
0.00579217432458324
],
[
-0.0046673638897255275,
3.726428024116011,
2.0655119328866536
],
[
0,
0,
5.15198
]
] | [
true,
true,
true
] |
C-34631-1494-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50848000
_cell_length_b 3.41731000
_cell_length_c 6.35741000
_cell_angle_alpha 97.96410000
_cell_angle_beta 90.00822000
_cell_angle_gamma 111.56014000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.11825259
_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 0.50757672 0.01424377 0.32416026 1
C C1 1 0.61245390 0.22319621 0.92748189 1
C C2 1 0.34334324 0.68575234 0.48791949 1
C C3 1 0.84413582 0.68735128 0.98775941 1
C C4 1 0.44803673 0.89476418 0.09192530 1
C C5 1 1.00813966 1.01539297 0.82410736 1
C C6 1 0.94747039 -0.10644121 0.59198878 1
C C7 1 0.11166893 0.22155066 0.42765432 1
| -154.124619 | 74 | 74 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50848000
_cell_length_b 4.14655846
_cell_length_c 4.81834122
_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 50.11826033
_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 0.14619516 0.91413328 1.0
C C1 1 0.00000000 0.35380484 0.91413328 1.0
C C2 1 0.00000000 0.64619516 0.08586672 1.0
C C3 1 0.00000000 0.35380484 0.58586672 1.0
C C4 1 0.00000000 0.64619516 0.41413328 1.0
C C5 1 0.50000000 0.85380484 0.41413328 1.0
C C6 1 0.50000000 0.14619516 0.58586672 1.0
C C7 1 0.50000000 0.85380484 0.08586672 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.50757672,
0.01424377,
0.32416026
],
[
0.6124539,
0.22319621,
0.92748189
],
[
0.34334324,
0.68575234,
0.48791949
],
[
0.84413582,
0.68735128,
0.98775941
],
[
0.44803673,
0.89476418,
0.0919253
],
[
0.008139660000000104,
0.01539296999999995,
0.82410736
],
[
0.94747039,
0.89355879,
0.59198878
],
[
0.11166893,
0.22155066,
0.42765432
]
] | [
[
2.5084799741845907,
0,
-0.000359881752277067
],
[
-1.2558529174872524,
3.1427154574055844,
-0.4734771795163577
],
[
0,
0,
6.35741
]
] | [
true,
true,
true
] |
C-57137-3912-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42896000
_cell_length_b 4.15630000
_cell_length_c 6.21083000
_cell_angle_alpha 72.45216000
_cell_angle_beta 78.78253000
_cell_angle_gamma 89.93005000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.53079499
_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 0.21946586 0.08696189 0.78445953 1
C C1 1 1.02395241 0.29547352 0.17849062 1
C C2 1 -0.11906257 0.62362701 0.46386899 1
C C3 1 0.67028963 1.13288772 0.88371722 1
C C4 1 0.36740002 0.76632311 0.49244968 1
C C5 1 0.57287382 0.25061376 0.07901875 1
C C6 1 0.90046403 0.29142125 0.42317819 1
C C7 1 0.34420969 0.09443394 0.53859512 1
| -154.24644 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.18436164
_cell_length_b 2.42896000
_cell_length_c 4.15630000
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.88639099
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 117.06180451
_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 0.90224327 0.00000000 0.10425582 1.0
C C1 1 0.59775673 0.50000000 0.89574418 1.0
C C2 1 0.74194800 0.50000000 0.56759070 1.0
C C3 1 0.95187212 0.50000000 0.05832998 1.0
C C4 1 0.75805200 0.00000000 0.43240930 1.0
C C5 1 0.54812788 0.00000000 0.94167002 1.0
C C6 1 0.72160260 0.50000000 0.89979646 1.0
C C7 1 0.77839740 0.00000000 0.10020354 1.0
C C8 1 0.40224327 0.50000000 0.10425582 1.0
C C9 1 0.09775673 0.00000000 0.89574418 1.0
C C10 1 0.24194800 0.00000000 0.56759070 1.0
C C11 1 0.45187212 0.00000000 0.05832998 1.0
C C12 1 0.25805200 0.50000000 0.43240930 1.0
C C13 1 0.04812788 0.50000000 0.94167002 1.0
C C14 1 0.22160260 0.00000000 0.89979646 1.0
C C15 1 0.27839740 0.50000000 0.10020354 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.21946586,
0.08696189,
0.78445953
],
[
0.023952409999999924,
0.29547352,
0.17849062
],
[
0.88093743,
0.62362701,
0.46386899
],
[
0.67028963,
0.13288772000000004,
0.88371722
],
[
0.36740002,
0.76632311,
0.49244968
],
[
0.57287382,
0.25061376,
0.07901875
],
[
0.90046403,
0.29142125,
0.42317819
],
[
0.34420969,
0.09443394,
0.53859512
]
] | [
[
2.382556871124738,
0,
0.4725139547741416
],
[
-0.24335100003841925,
3.9554099787672556,
1.2531328264189396
],
[
0,
0,
6.21083
]
] | [
true,
true,
true
] |
C-130540-5836-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79550000
_cell_length_b 4.32512000
_cell_length_c 5.87344000
_cell_angle_alpha 53.98316000
_cell_angle_beta 54.65257000
_cell_angle_gamma 56.40810000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.34055150
_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 -0.36530746 0.17054666 0.36044383 1
C C1 1 0.29092167 0.82558182 1.05072401 1
C C2 1 0.01538881 0.78808714 0.36046205 1
C C3 1 0.67266220 0.44331191 0.05057870 1
C C4 1 1.07618253 0.22971487 0.86062273 1
C C5 1 0.23114635 0.38404709 0.55047449 1
| -154.127122 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79550000
_cell_length_b 3.62523889
_cell_length_c 4.82995570
_cell_angle_alpha 67.93243173
_cell_angle_beta 77.99030677
_cell_angle_gamma 83.62508051
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.34055150
_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 0.50043489 0.51854994 0.84506744 1.0
C C1 1 0.49889042 0.86386528 0.15478726 1.0
C C2 1 0.50110958 0.13613472 0.84521274 1.0
C C3 1 0.49956511 0.48145006 0.15493256 1.0
C C4 1 0.49959779 0.07789705 0.34488854 1.0
C C5 1 0.50040221 0.92210295 0.65511146 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.6346925400000001,
0.17054666,
0.36044383
],
[
0.29092167,
0.82558182,
0.05072400999999993
],
[
0.01538881,
0.78808714,
0.36046205
],
[
0.6726622,
0.44331191,
0.0505787
],
[
0.07618253000000008,
0.22971487,
0.86062273
],
[
0.23114635,
0.38404709,
0.55047449
]
] | [
[
2.2801746069468467,
0,
1.6172890934631303
],
[
1.1298960077153062,
3.3108571953435306,
2.543270071815218
],
[
0,
0,
5.87344
]
] | [
true,
true,
true
] |
C-176635-5996-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46200000
_cell_length_b 6.13055000
_cell_length_c 6.63125000
_cell_angle_alpha 115.23306000
_cell_angle_beta 79.28260000
_cell_angle_gamma 101.58422000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 88.12306028
_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 1.13093586 1.11942814 0.69341410 1
C C1 1 0.26810483 0.20997852 0.51109452 1
C C2 1 0.93626731 0.37878741 0.34147755 1
C C3 1 0.46561653 0.73023018 0.62729621 1
C C4 1 0.79863809 0.12839844 0.36603793 1
C C5 1 0.36988800 0.78515799 0.87303125 1
C C6 1 0.14199845 0.75434120 0.29542453 1
C C7 1 0.59522632 0.38303247 0.02860013 1
C C8 1 0.07155233 0.47024743 0.16052257 1
C C9 1 0.05161179 0.83411461 0.55899430 1
C C10 1 0.61015264 0.20756523 0.82501111 1
C C11 1 0.82265597 0.80148664 0.98103896 1
C C12 1 0.40280257 0.45923303 0.48599007 1
C C13 1 0.72752761 0.85733892 0.22697637 1
| -154.208051 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.01134865
_cell_length_b 2.46200000
_cell_length_c 6.84807175
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.50589999
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C28
_cell_volume 176.24613207
_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 0.02969177 0.50000000 0.73355423 1.0
C C1 1 0.16612675 0.50000000 0.91587381 1.0
C C2 1 0.33387325 0.00000000 0.08412619 1.0
C C3 1 0.36815173 0.50000000 0.79967213 1.0
C C4 1 0.19786500 0.00000000 0.06093040 1.0
C C5 1 0.27274812 0.50000000 0.55393708 1.0
C C6 1 0.54614308 0.00000000 0.13154380 1.0
C C7 1 0.49390092 0.50000000 0.39836820 1.0
C C8 1 0.47030823 0.00000000 0.26644577 1.0
C C9 1 0.45385692 0.00000000 0.86845620 1.0
C C10 1 0.00609908 0.00000000 0.60163180 1.0
C C11 1 0.22725188 0.00000000 0.44606292 1.0
C C12 1 0.30213500 0.50000000 0.93906960 1.0
C C13 1 0.63184827 0.50000000 0.20032787 1.0
C C14 1 0.52969176 0.00000000 0.73355423 1.0
C C15 1 0.66612675 0.00000000 0.91587381 1.0
C C16 1 0.83387325 0.50000000 0.08412619 1.0
C C17 1 0.86815173 0.00000000 0.79967213 1.0
C C18 1 0.69786500 0.50000000 0.06093040 1.0
C C19 1 0.77274812 0.00000000 0.55393708 1.0
C C20 1 0.04614308 0.50000000 0.13154380 1.0
C C21 1 0.99390092 0.00000000 0.39836820 1.0
C C22 1 0.97030824 0.50000000 0.26644577 1.0
C C23 1 0.95385692 0.50000000 0.86845620 1.0
C C24 1 0.50609908 0.50000000 0.60163180 1.0
C C25 1 0.72725188 0.50000000 0.44606292 1.0
C C26 1 0.80213500 0.00000000 0.93906960 1.0
C C27 1 0.13184827 0.00000000 0.20032787 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.1309358599999999,
0.1194281399999999,
0.6934141
],
[
0.26810483,
0.20997852,
0.51109452
],
[
0.93626731,
0.37878741,
0.34147755
],
[
0.46561653,
0.73023018,
0.62729621
],
[
0.79863809,
0.12839844,
0.36603793
],
[
0.369888,
0.78515799,
0.87303125
],
[
0.14199845,
0.7543412,
0.29542453
],
[
0.59522632,
0.38303247,
0.02860013
],
[
0.07155233,
0.47024743,
0.16052257
],
[
0.05161179,
0.83411461,
0.5589943
],
[
0.61015264,
0.20756523,
0.82501111
],
[
0.82265597,
0.80148664,
0.98103896
],
[
0.40280257,
0.45923303,
0.48599007
],
[
0.72752761,
0.85733892,
0.22697637
]
] | [
[
2.419053774672682,
0,
0.45784586406546274
],
[
-0.7582789917974471,
5.493493901400468,
-2.613461503136124
],
[
0,
0,
6.63125
]
] | [
true,
true,
true
] |
C-40140-2962-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48065000
_cell_length_b 5.03939000
_cell_length_c 5.04076000
_cell_angle_alpha 65.65293000
_cell_angle_beta 89.98686000
_cell_angle_gamma 89.99052000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.41016372
_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 0.76752184 -0.06023297 0.34796459 1
C C1 1 0.26761074 0.33014340 0.01379136 1
C C2 1 0.76821825 0.05851650 0.75941879 1
C C3 1 0.26797785 0.52185599 0.46394321 1
C C4 1 0.76730744 0.79798079 0.67444275 1
C C5 1 -0.23251511 0.26595121 0.20671037 1
C C6 1 0.26741957 0.60530384 0.73816326 1
C C7 1 0.76810202 0.35051143 0.46681699 1
C C8 1 0.26769255 0.83783235 0.24675831 1
C C9 1 0.26817254 1.05590465 0.93071217 1
| -154.339666 | 38 | 38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46441326
_cell_length_b 8.47051436
_cell_length_c 2.48065000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 114.82033591
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.34796459 0.50000000 1.0
C C1 1 0.86227480 0.87606616 0.00000000 1.0
C C2 1 0.35364764 0.11306643 0.50000000 1.0
C C3 1 0.73305517 0.19699838 0.00000000 1.0
C C4 1 0.76586780 0.44031055 0.50000000 1.0
C C5 1 0.73413220 0.94031055 0.50000000 1.0
C C6 1 0.63772520 0.37606616 0.00000000 1.0
C C7 1 0.64635237 0.11306643 0.50000000 1.0
C C8 1 0.00000000 0.24639411 0.00000000 1.0
C C9 1 0.26694483 0.19699838 0.00000000 1.0
C C10 1 0.50000000 0.84796459 0.50000000 1.0
C C11 1 0.36227480 0.37606616 0.00000000 1.0
C C12 1 0.85364763 0.61306643 0.50000000 1.0
C C13 1 0.23305517 0.69699838 0.00000000 1.0
C C14 1 0.26586780 0.94031055 0.50000000 1.0
C C15 1 0.23413220 0.44031055 0.50000000 1.0
C C16 1 0.13772520 0.87606616 0.00000000 1.0
C C17 1 0.14635237 0.61306643 0.50000000 1.0
C C18 1 0.50000000 0.74639411 0.00000000 1.0
C C19 1 0.76694483 0.69699838 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.76752184,
0.9397670300000001,
0.34796459
],
[
0.26761074,
0.3301434,
0.01379136
],
[
0.76821825,
0.0585165,
0.75941879
],
[
0.26797785,
0.52185599,
0.46394321
],
[
0.76730744,
0.79798079,
0.67444275
],
[
0.76748489,
0.26595121,
0.20671037
],
[
0.26741957,
0.60530384,
0.73816326
],
[
0.76810202,
0.35051143,
0.46681699
],
[
0.26769255,
0.83783235,
0.24675831
],
[
0.26817254,
0.05590465,
0.93071217
]
] | [
[
2.4806499347649558,
0,
0.0005689029975910073
],
[
0.0003573449981465812,
4.591211328350947,
2.0775538459511695
],
[
0,
0,
5.04076
]
] | [
true,
true,
true
] |
C-193930-7354-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67864000
_cell_length_b 4.32591000
_cell_length_c 4.80187000
_cell_angle_alpha 110.23289000
_cell_angle_beta 87.00398000
_cell_angle_gamma 123.06429000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.09040570
_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 0.12576278 0.43789075 0.55690530 1
C C1 1 0.74336212 0.05498030 0.55655009 1
C C2 1 0.33741377 0.65088210 0.36443145 1
C C3 1 0.39362590 0.70759701 0.86359239 1
C C4 1 0.77543981 0.09044691 0.86369010 1
C C5 1 1.18100062 0.49470243 0.05602378 1
| -154.081883 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67864000
_cell_length_b 3.63933214
_cell_length_c 4.82488201
_cell_angle_alpha 67.45244267
_cell_angle_beta 83.22148632
_cell_angle_gamma 84.97910021
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.09040570
_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 0.50092157 0.01849042 0.84665645 1.0
C C1 1 0.50143136 0.63593518 0.84630124 1.0
C C2 1 0.49958121 0.42395562 0.65418260 1.0
C C3 1 0.49907843 0.98150958 0.15334355 1.0
C C4 1 0.49856864 0.36406482 0.15369876 1.0
C C5 1 0.50041879 0.57604438 0.34581740 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.12576278,
0.43789075,
0.5569053
],
[
0.74336212,
0.0549803,
0.55655009
],
[
0.33741377,
0.6508821,
0.36443145
],
[
0.3936259,
0.70759701,
0.86359239
],
[
0.77543981,
0.09044691,
0.8636901
],
[
0.18100062000000006,
0.49470243,
0.05602378
]
] | [
[
2.6749787486374874,
0,
0.14000337116591863
],
[
-2.2850582398543593,
3.3546703370894617,
-1.496059189345721
],
[
0,
0,
4.80187
]
] | [
true,
true,
true
] |
C-107760-8155-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53149000
_cell_length_b 4.80116000
_cell_length_c 4.15929000
_cell_angle_alpha 89.98522000
_cell_angle_beta 90.21181000
_cell_angle_gamma 74.02886000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.60070309
_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 0.41848262 -0.08382542 0.87278110 1
C C1 1 0.00419173 0.75269761 0.00313671 1
C C2 1 0.27153929 0.20562610 1.02149245 1
C C3 1 1.14958284 0.46280957 0.52147512 1
C C4 1 0.27168201 0.20551870 0.35432110 1
C C5 1 0.14899908 0.46312584 0.85414639 1
C C6 1 1.00377368 0.75251736 0.37268268 1
C C7 1 0.41815605 0.91589954 0.50307854 1
| -154.263 | 63 | 63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53149000
_cell_length_b 9.23233713
_cell_length_c 4.15929000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.20913376
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.50000000 0.79285455 0.93482219 1.0
C C1 1 0.00000000 0.70714545 0.06517781 1.0
C C2 1 0.00000000 0.43758031 0.08353354 1.0
C C3 1 0.00000000 0.56241969 0.58353354 1.0
C C4 1 0.00000000 0.43758031 0.41646646 1.0
C C5 1 0.00000000 0.56241969 0.91646646 1.0
C C6 1 0.00000000 0.70714545 0.43482219 1.0
C C7 1 0.50000000 0.79285455 0.56517781 1.0
C C8 1 0.00000000 0.29285455 0.93482219 1.0
C C9 1 0.50000000 0.20714545 0.06517781 1.0
C C10 1 0.50000000 0.93758031 0.08353354 1.0
C C11 1 0.50000000 0.06241969 0.58353354 1.0
C C12 1 0.50000000 0.93758031 0.41646646 1.0
C C13 1 0.50000000 0.06241969 0.91646646 1.0
C C14 1 0.50000000 0.20714545 0.43482219 1.0
C C15 1 0.00000000 0.29285455 0.56517781 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.41848262,
0.91617458,
0.8727811
],
[
0.00419173,
0.75269761,
0.00313671
],
[
0.27153929,
0.2056261,
0.021492449999999996
],
[
0.1495828400000001,
0.46280957,
0.52147512
],
[
0.27168201,
0.2055187,
0.3543211
],
[
0.14899908,
0.46312584,
0.85414639
],
[
0.0037736799999998905,
0.75251736,
0.37268268
],
[
0.41815605,
0.91589954,
0.50307854
]
] | [
[
2.531472702100023,
0,
-0.009358345067765842
],
[
1.3210678138540968,
4.6158331472121725,
0.0012385056040085838
],
[
0,
0,
4.15929
]
] | [
true,
true,
true
] |
C-170333-3244-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51487000
_cell_length_b 4.23118000
_cell_length_c 6.14243000
_cell_angle_alpha 90.02993000
_cell_angle_beta 114.41280000
_cell_angle_gamma 90.00272000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.51695451
_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 0.08981602 0.08396889 0.75411582 1
C C1 1 -0.14530309 0.23747918 0.51663112 1
C C2 1 0.97127935 0.08124540 0.13148034 1
C C3 1 0.63012365 1.07931714 0.28843933 1
C C4 1 0.97107838 0.71678930 0.13143990 1
C C5 1 0.08973183 0.71385947 0.75407853 1
C C6 1 0.72390527 0.58127853 0.88607517 1
C C7 1 0.85461928 0.55954350 0.51652670 1
C C8 1 0.72402972 0.21672153 0.88618809 1
C C9 1 0.62988810 0.71815645 0.28837240 1
| -154.136592 | 25 | 25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51487000
_cell_length_b 4.23118000
_cell_length_c 5.59329445
_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 59.51750595
_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 0.68505471 0.75411582 1.0
C C1 1 0.00000000 0.83856500 0.51663112 1.0
C C2 1 0.50000000 0.68233122 0.13148034 1.0
C C3 1 0.00000000 0.68040296 0.28843933 1.0
C C4 1 0.50000000 0.31766878 0.13148034 1.0
C C5 1 0.00000000 0.31494529 0.75411582 1.0
C C6 1 0.50000000 0.18236435 0.88607517 1.0
C C7 1 0.00000000 0.16143500 0.51663112 1.0
C C8 1 0.50000000 0.81763565 0.88607517 1.0
C C9 1 0.00000000 0.31959704 0.28843933 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.08981602,
0.08396889,
0.75411582
],
[
0.85469691,
0.23747918,
0.51663112
],
[
0.97127935,
0.0812454,
0.13148034
],
[
0.63012365,
0.0793171399999999,
0.28843933
],
[
0.97107838,
0.7167893,
0.1314399
],
[
0.08973183,
0.71385947,
0.75407853
],
[
0.72390527,
0.58127853,
0.88607517
],
[
0.85461928,
0.5595435,
0.5165267
],
[
0.72402972,
0.21672153,
0.88618809
],
[
0.6298881,
0.71815645,
0.2883724
]
] | [
[
2.2900188675347466,
0,
-1.0394155584918274
],
[
-0.001223808133933067,
4.231179245718013,
-0.0022102712052564067
],
[
0,
0,
6.14243
]
] | [
true,
true,
true
] |
C-134173-4385-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48729000
_cell_length_b 2.48740000
_cell_length_c 8.24344000
_cell_angle_alpha 81.30914000
_cell_angle_beta 89.98547000
_cell_angle_gamma 59.97544000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.48088697
_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 0.69318862 -0.02844229 0.76313741 1
C C1 1 0.50522242 0.34724372 0.20067471 1
C C2 1 0.75549423 0.84745554 0.95065731 1
C C3 1 0.25521050 0.84709713 0.45085059 1
C C4 1 0.19291450 -0.02861374 0.26311671 1
C C5 1 0.44316310 0.47167627 1.01302092 1
C C6 1 -0.05706957 0.47131862 0.51323609 1
C C7 1 1.00548410 1.34725855 0.70082866 1
| -154.540623 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51641014
_cell_length_b 3.51641014
_cell_length_c 3.51641014
_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 43.48090452
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.50000000 0.00000000 1.0
C C1 1 0.75000000 0.25000000 0.25000000 1.0
C C2 1 0.00000000 0.00000000 0.50000000 1.0
C C3 1 0.75000000 0.75000000 0.75000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
C C5 1 0.25000000 0.25000000 0.75000000 1.0
C C6 1 0.50000000 0.00000000 0.00000000 1.0
C C7 1 0.25000000 0.75000000 0.25000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.69318862,
0.97155771,
0.76313741
],
[
0.50522242,
0.34724372,
0.20067471
],
[
0.75549423,
0.84745554,
0.95065731
],
[
0.2552105,
0.84709713,
0.45085059
],
[
0.1929145,
0.9713862600000001,
0.26311671
],
[
0.4431631,
0.47167627,
0.013020919999999991
],
[
0.94293043,
0.47131862,
0.51323609
],
[
0.005484100000000103,
0.34725855000000005,
0.70082866
]
] | [
[
2.4872899200198173,
0,
0.0006307676345401643
],
[
1.244527993798903,
2.120623176791078,
0.3758539273539577
],
[
0,
0,
8.24344
]
] | [
true,
true,
true
] |
C-40126-7915-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46146000
_cell_length_b 3.39656000
_cell_length_c 6.06423000
_cell_angle_alpha 109.99007000
_cell_angle_beta 101.68499000
_cell_angle_gamma 111.30111000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.18408719
_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 0.36976520 0.83817022 0.30471921 1
C C1 1 0.46559027 0.35393369 0.98232237 1
C C2 1 0.22289492 1.14378646 0.70682353 1
C C3 1 0.83923151 0.90339935 0.17842372 1
C C4 1 0.61184681 0.04696227 0.58021676 1
C C5 1 -0.00355532 0.28971631 0.10903881 1
| -154.162655 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32904561
_cell_length_b 2.46146000
_cell_length_c 5.30725411
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.97802945
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.36821486
_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 0.29088905 0.00000000 0.83880158 1.0
C C1 1 0.20911095 0.50000000 0.16119842 1.0
C C2 1 0.24264501 0.50000000 0.43669726 1.0
C C3 1 0.38665136 0.50000000 0.96509707 1.0
C C4 1 0.25735499 0.00000000 0.56330274 1.0
C C5 1 0.11334864 0.00000000 0.03490293 1.0
C C6 1 0.79088905 0.50000000 0.83880158 1.0
C C7 1 0.70911095 0.00000000 0.16119842 1.0
C C8 1 0.74264501 0.00000000 0.43669726 1.0
C C9 1 0.88665136 0.00000000 0.96509707 1.0
C C10 1 0.75735499 0.50000000 0.56330274 1.0
C C11 1 0.61334864 0.50000000 0.03490293 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.3697652,
0.83817022,
0.30471921
],
[
0.46559027,
0.35393369,
0.98232237
],
[
0.22289492,
0.14378646000000006,
0.70682353
],
[
0.83923151,
0.90339935,
0.17842372
],
[
0.61184681,
0.04696227,
0.58021676
],
[
0.99644468,
0.28971631,
0.10903881
]
] | [
[
2.4104484617413537,
0,
-0.49852135850808155
],
[
-1.5001208708698894,
2.8174481340226536,
-1.1611387593534335
],
[
0,
0,
6.06423
]
] | [
true,
true,
true
] |
C-130534-5496-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43944000
_cell_length_b 4.22629000
_cell_length_c 6.52853000
_cell_angle_alpha 90.01494000
_cell_angle_beta 79.24906000
_cell_angle_gamma 89.98962000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.12628011
_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 0.67109927 0.34260006 0.24405679 1
C C1 1 -0.00125163 0.38423093 0.57892890 1
C C2 1 0.68442212 0.99139024 0.22957451 1
C C3 1 -0.11618574 0.33780241 0.80901686 1
C C4 1 0.33809772 0.49085359 0.90228184 1
C C5 1 0.21773263 0.49447603 0.14981050 1
C C6 1 1.19075215 0.83451634 0.21505395 1
C C7 1 0.55015678 0.38617996 0.47510487 1
C C8 1 0.87605869 -0.01322228 0.82374749 1
C C9 1 0.37145290 0.82952882 0.83514620 1
| -154.255122 | 35 | 35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43944000
_cell_length_b 12.82787439
_cell_length_c 4.22629000
_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 132.25257406
_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 0.88883753 0.34260006 1.0
C C1 1 0.00000000 0.72140147 0.38423093 1.0
C C2 1 0.50000000 0.89607867 0.99139024 1.0
C C3 1 0.00000000 0.61116247 0.34260006 1.0
C C4 1 0.50000000 0.55972500 0.49085359 1.0
C C5 1 0.00000000 0.94027500 0.49085359 1.0
C C6 1 0.00000000 0.90333895 0.83451634 1.0
C C7 1 0.50000000 0.77859853 0.38423093 1.0
C C8 1 0.00000000 0.60392133 0.99139024 1.0
C C9 1 0.50000000 0.59666105 0.83451634 1.0
C C10 1 0.00000000 0.38883753 0.34260006 1.0
C C11 1 0.50000000 0.22140147 0.38423093 1.0
C C12 1 0.00000000 0.39607867 0.99139024 1.0
C C13 1 0.50000000 0.11116247 0.34260006 1.0
C C14 1 0.00000000 0.05972500 0.49085359 1.0
C C15 1 0.50000000 0.44027500 0.49085359 1.0
C C16 1 0.50000000 0.40333895 0.83451634 1.0
C C17 1 0.00000000 0.27859853 0.38423093 1.0
C C18 1 0.50000000 0.10392133 0.99139024 1.0
C C19 1 0.00000000 0.09666105 0.83451634 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.67109927,
0.34260006,
0.24405679
],
[
0.99874837,
0.38423093,
0.5789289
],
[
0.68442212,
0.99139024,
0.22957451
],
[
0.88381426,
0.33780241,
0.80901686
],
[
0.33809772,
0.49085359,
0.90228184
],
[
0.21773263,
0.49447603,
0.1498105
],
[
0.19075215,
0.83451634,
0.21505395
],
[
0.55015678,
0.38617996,
0.47510487
],
[
0.87605869,
0.98677772,
0.82374749
],
[
0.3714529,
0.82952882,
0.8351462
]
] | [
[
2.396621332898894,
0,
0.45505351365957847
],
[
0.0009885786859689183,
4.226289740703603,
-0.001102014361635051
],
[
0,
0,
6.52853
]
] | [
true,
true,
true
] |
C-142757-9743-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43115000
_cell_length_b 4.65586000
_cell_length_c 5.81552000
_cell_angle_alpha 114.04433000
_cell_angle_beta 90.19185000
_cell_angle_gamma 104.93033000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.64587149
_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 0.95258485 0.30035966 0.11543291 1
C C1 1 0.11901487 0.63358641 0.28149606 1
C C2 1 0.36904581 0.13378971 1.03095373 1
C C3 1 0.45257477 0.30028300 0.61558569 1
C C4 1 0.70257417 0.80057199 0.36462406 1
C C5 1 0.86904391 0.13370540 0.53107043 1
C C6 1 0.61902244 0.63345683 0.78192361 1
C C7 1 0.20256248 0.80046139 0.86507301 1
| -154.454519 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42795019
_cell_length_b 2.42795019
_cell_length_c 8.46896680
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.23551212
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.83353004 1.0
C C1 1 0.33333333 0.66666667 0.83313663 1.0
C C2 1 0.66666667 0.33333333 0.16686337 1.0
C C3 1 0.00000000 0.00000000 0.16646996 1.0
C C4 1 0.33333333 0.66666667 0.50019670 1.0
C C5 1 0.66666667 0.33333333 0.49980330 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.95258485,
0.30035966,
0.11543291
],
[
0.11901487,
0.63358641,
0.28149606
],
[
0.36904581,
0.13378971,
0.030953730000000013
],
[
0.45257477,
0.300283,
0.61558569
],
[
0.70257417,
0.80057199,
0.36462406
],
[
0.86904391,
0.1337054,
0.53107043
],
[
0.61902244,
0.63345683,
0.78192361
],
[
0.20256248,
0.80046139,
0.86507301
]
] | [
[
2.4311363711347984,
0,
-0.008140481897575737
],
[
-1.2059145539465108,
4.077278103982106,
-1.8969991278248044
],
[
0,
0,
5.81552
]
] | [
true,
true,
true
] |
C-126181-8319-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48185000
_cell_length_b 3.68980000
_cell_length_c 4.84124000
_cell_angle_alpha 57.44446000
_cell_angle_beta 75.06571000
_cell_angle_gamma 70.30740000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01882245
_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 0.30683545 0.28796723 0.93374466 1
C C1 1 0.85491165 0.70353838 0.42954913 1
C C2 1 0.72851930 0.57544811 0.80294164 1
C C3 1 0.53179017 0.04849399 0.72704753 1
C C4 1 0.27656275 0.99100240 0.29875542 1
C C5 1 1.05161508 0.23067889 0.50546342 1
| -154.313755 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94799898
_cell_length_b 2.48185000
_cell_length_c 4.22223178
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.85530321
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.03771710
_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 0.01888661 0.50000000 0.18250538 1.0
C C1 1 0.06319880 0.00000000 0.68670091 1.0
C C2 1 0.93680120 0.00000000 0.31329909 1.0
C C3 1 0.74197180 0.00000000 0.38920251 1.0
C C4 1 0.98111339 0.50000000 0.81749462 1.0
C C5 1 0.75802820 0.50000000 0.61079749 1.0
C C6 1 0.51888661 0.00000000 0.18250538 1.0
C C7 1 0.56319880 0.50000000 0.68670091 1.0
C C8 1 0.43680120 0.50000000 0.31329909 1.0
C C9 1 0.24197180 0.50000000 0.38920251 1.0
C C10 1 0.48111339 0.00000000 0.81749462 1.0
C C11 1 0.25802820 0.00000000 0.61079749 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.30683545,
0.28796723,
0.93374466
],
[
0.85491165,
0.70353838,
0.42954913
],
[
0.7285193,
0.57544811,
0.80294164
],
[
0.53179017,
0.04849399,
0.72704753
],
[
0.27656275,
0.9910024,
0.29875542
],
[
0.051615079999999924,
0.23067889,
0.50546342
]
] | [
[
2.398018118177196,
0,
0.6396002872059245
],
[
0.7572470307589646,
3.016424540373029,
1.9855437458394345
],
[
0,
0,
4.84124
]
] | [
true,
true,
true
] |
C-53804-8031-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45040000
_cell_length_b 5.96605000
_cell_length_c 5.47797000
_cell_angle_alpha 56.68404000
_cell_angle_beta 63.47186000
_cell_angle_gamma 65.90344000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.43683306
_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 0.53695555 0.52900441 0.89174584 1
C C1 1 1.04955947 0.35800267 0.04869974 1
C C2 1 0.72339397 0.68478162 0.54827052 1
C C3 1 0.20170967 0.73436491 0.02291110 1
C C4 1 -0.20324805 1.06687814 0.59482230 1
C C5 1 0.06679110 0.52991252 0.35957928 1
C C6 1 0.12794517 0.87826735 0.45177237 1
C C7 1 0.60911439 0.92278883 0.92890710 1
C C8 1 0.72207366 0.35865860 0.37442693 1
C C9 1 0.27332848 0.06622475 0.12014301 1
| -154.213998 | 38 | 38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90122395
_cell_length_b 9.73143535
_cell_length_c 2.45040000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 116.87414126
_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 0.76608328 0.34533303 0.50000000 1.0
C C1 1 0.83753631 0.43083390 0.00000000 1.0
C C2 1 0.50000000 0.26744443 0.50000000 1.0
C C3 1 0.00000000 0.24265278 0.50000000 1.0
C C4 1 0.23809661 0.57639617 0.00000000 1.0
C C5 1 0.23391672 0.34533303 0.50000000 1.0
C C6 1 0.50000000 0.17070156 0.00000000 1.0
C C7 1 0.00000000 0.14844082 0.00000000 1.0
C C8 1 0.16246369 0.43083390 0.00000000 1.0
C C9 1 0.76190339 0.57639617 0.00000000 1.0
C C10 1 0.26608328 0.84533303 0.50000000 1.0
C C11 1 0.33753631 0.93083390 0.00000000 1.0
C C12 1 0.00000000 0.76744443 0.50000000 1.0
C C13 1 0.50000000 0.74265278 0.50000000 1.0
C C14 1 0.73809661 0.07639617 0.00000000 1.0
C C15 1 0.73391672 0.84533303 0.50000000 1.0
C C16 1 0.00000000 0.67070156 0.00000000 1.0
C C17 1 0.50000000 0.64844082 0.00000000 1.0
C C18 1 0.66246369 0.93083390 0.00000000 1.0
C C19 1 0.26190339 0.07639617 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.53695555,
0.52900441,
0.89174584
],
[
0.04955946999999994,
0.35800267,
0.04869974
],
[
0.72339397,
0.68478162,
0.54827052
],
[
0.20170967,
0.73436491,
0.0229111
],
[
0.79675195,
0.06687814000000003,
0.5948223
],
[
0.0667911,
0.52991252,
0.35957928
],
[
0.12794517,
0.87826735,
0.45177237
],
[
0.60911439,
0.92278883,
0.9289071
],
[
0.72207366,
0.3586586,
0.37442693
],
[
0.27332848,
0.06622475,
0.12014301
]
] | [
[
2.1924099055972768,
0,
1.0944400238656022
],
[
1.086617688183852,
4.86569930558953,
3.276886459707071
],
[
0,
0,
5.47797
]
] | [
true,
true,
true
] |
C-170920-9068-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42990000
_cell_length_b 4.71905000
_cell_length_c 6.14817000
_cell_angle_alpha 106.38349000
_cell_angle_beta 90.05837000
_cell_angle_gamma 120.90488000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.11555720
_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 0.28045206 0.36224959 0.49989269 1
C C1 1 0.94806068 1.02961356 0.33261601 1
C C2 1 -0.05175677 0.02979384 0.83231977 1
C C3 1 0.94813970 0.52969639 1.08264660 1
C C4 1 0.28065596 0.36243751 0.99959005 1
C C5 1 0.28060030 0.86238582 0.24971386 1
C C6 1 0.28066888 0.86248309 0.74957817 1
C C7 1 0.94804658 0.52959799 0.58279026 1
| -154.440107 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42643218
_cell_length_b 2.42643218
_cell_length_c 8.40194224
_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 42.83972136
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33333333 0.66666667 0.00043079 1.0
C C1 1 0.66666667 0.33333333 0.99956921 1.0
C C2 1 0.00000000 0.00000000 0.33376412 1.0
C C3 1 0.33333333 0.66666667 0.33290254 1.0
C C4 1 0.66666667 0.33333333 0.66709746 1.0
C C5 1 0.00000000 0.00000000 0.66623588 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.28045206,
0.36224959,
0.49989269
],
[
0.94806068,
0.02961356000000004,
0.33261601
],
[
0.94824323,
0.02979384,
0.83231977
],
[
0.9481397,
0.52969639,
0.0826465999999999
],
[
0.28065596,
0.36243751,
0.99959005
],
[
0.2806003,
0.86238582,
0.24971386
],
[
0.28066888,
0.86248309,
0.74957817
],
[
0.94804658,
0.52959799,
0.58279026
]
] | [
[
2.4298987390656097,
0,
-0.002475457000005196
],
[
-2.425129012942467,
3.8231415236347233,
-1.3310789095108757
],
[
0,
0,
6.14817
]
] | [
true,
true,
true
] |
C-76030-274-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47113000
_cell_length_b 2.54101000
_cell_length_c 8.47187000
_cell_angle_alpha 73.28000000
_cell_angle_beta 73.04573000
_cell_angle_gamma 89.98193000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.52973372
_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 -0.02664515 1.20510258 0.17821050 1
C C1 1 0.74564749 0.48333296 0.90898791 1
C C2 1 0.46707619 0.19681725 0.68816808 1
C C3 1 0.79959678 1.01999521 0.35539229 1
C C4 1 0.34996362 0.58456715 0.80573096 1
C C5 1 0.56506394 0.29974444 0.08629249 1
C C6 1 0.07916974 0.30494730 0.57617218 1
C C7 1 0.19747540 -0.08296049 0.45861890 1
| -154.255125 | 51 | 51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47113000
_cell_length_b 2.54101000
_cell_length_c 7.72939758
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.53417080
_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 0.50000000 0.54595900 1.0
C C1 1 0.75000000 0.50000000 0.27673641 1.0
C C2 1 0.25000000 0.00000000 0.05591658 1.0
C C3 1 0.25000000 0.50000000 0.72326358 1.0
C C4 1 0.25000000 0.50000000 0.17347946 1.0
C C5 1 0.75000000 0.50000000 0.45404100 1.0
C C6 1 0.75000000 0.00000000 0.94408342 1.0
C C7 1 0.75000000 0.50000000 0.82652054 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.97335485,
0.20510257999999992,
0.1782105
],
[
0.74564749,
0.48333296,
0.90898791
],
[
0.46707619,
0.19681725,
0.68816808
],
[
0.79959678,
0.01999521000000004,
0.35539229
],
[
0.34996362,
0.58456715,
0.80573096
],
[
0.56506394,
0.29974444,
0.08629249
],
[
0.07916974,
0.3049473,
0.57617218
],
[
0.1974754,
0.91703951,
0.4586189
]
] | [
[
2.3637292651365516,
0,
0.720602135742754
],
[
-0.22202432647159964,
2.423432307000959,
0.7310354792613308
],
[
0,
0,
8.47187
]
] | [
true,
true,
true
] |
C-152591-5216-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43008000
_cell_length_b 2.42987000
_cell_length_c 8.47326000
_cell_angle_alpha 84.99956000
_cell_angle_beta 98.32270000
_cell_angle_gamma 120.02618000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.85563162
_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 0.05253113 1.02320314 0.50652595 1
C C1 1 0.89175232 0.02827361 0.18163147 1
C C2 1 0.38630442 0.69051244 0.50687714 1
C C3 1 0.05662864 0.69503744 0.85007720 1
C C4 1 0.55869318 0.36199665 0.18164440 1
C C5 1 0.72328491 1.02778682 0.85054394 1
| -154.455358 | 42 | 42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43008000
_cell_length_b 4.20754793
_cell_length_c 16.76806368
_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 171.44805312
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.50000000 0.31257485 0.33537689 1.0
C C1 1 0.50000000 0.31511008 0.50000000 1.0
C C2 1 0.50000000 0.64622950 0.33520129 1.0
C C3 1 0.50000000 0.14622950 0.16479871 1.0
C C4 1 0.00000000 0.48197160 0.50000000 1.0
C C5 1 0.00000000 0.31257485 0.16462311 1.0
C C6 1 0.50000000 0.81257485 0.83537689 1.0
C C7 1 0.50000000 0.81511008 0.00000000 1.0
C C8 1 0.50000000 0.14622950 0.83520129 1.0
C C9 1 0.50000000 0.64622950 0.66479871 1.0
C C10 1 0.00000000 0.98197160 0.00000000 1.0
C C11 1 0.00000000 0.81257485 0.66462311 1.0
C C12 1 0.00000000 0.81257485 0.33537689 1.0
C C13 1 0.00000000 0.81511008 0.50000000 1.0
C C14 1 0.00000000 0.14622950 0.33520129 1.0
C C15 1 0.00000000 0.64622950 0.16479871 1.0
C C16 1 0.50000000 0.98197160 0.50000000 1.0
C C17 1 0.50000000 0.81257485 0.16462311 1.0
C C18 1 0.00000000 0.31257485 0.83537689 1.0
C C19 1 0.00000000 0.31511008 0.00000000 1.0
C C20 1 0.00000000 0.64622950 0.83520129 1.0
C C21 1 0.00000000 0.14622950 0.66479871 1.0
C C22 1 0.50000000 0.48197160 0.00000000 1.0
C C23 1 0.50000000 0.31257485 0.66462311 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.05253113,
0.0232031399999999,
0.50652595
],
[
0.89175232,
0.02827361,
0.18163147
],
[
0.38630442,
0.69051244,
0.50687714
],
[
0.05662864,
0.69503744,
0.8500772
],
[
0.55869318,
0.36199665,
0.1816444
],
[
0.72328491,
0.02778681999999999,
0.85054394
]
] | [
[
2.4044876585630393,
0,
-0.3517497778507219
],
[
-1.1978545259868767,
2.103462699250931,
0.21179571367887143
],
[
0,
0,
8.47326
]
] | [
true,
true,
true
] |
C-28256-8272-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46118000
_cell_length_b 4.22086000
_cell_length_c 5.56647000
_cell_angle_alpha 98.92299000
_cell_angle_beta 90.53700000
_cell_angle_gamma 90.68285000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.11856811
_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 1.04118294 0.29005793 0.37852255 1
C C1 1 1.12362462 -0.07360965 0.38634214 1
C C2 1 0.38149855 0.29325200 0.96659747 1
C C3 1 0.76013371 0.79010464 -0.01262135 1
C C4 1 0.26914258 0.94388061 0.89058282 1
C C5 1 0.52259198 0.39705096 0.24399567 1
C C6 1 0.62971816 0.76779625 0.25281485 1
C C7 1 1.15000491 0.81770729 0.62702349 1
C C8 1 -0.00036262 0.49253922 0.61794959 1
C C9 1 0.87064257 0.44511513 0.87044129 1
| -154.071221 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46118000
_cell_length_b 4.22086000
_cell_length_c 5.56647000
_cell_angle_alpha 98.92299000
_cell_angle_beta 90.53700000
_cell_angle_gamma 90.68285000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.11856811
_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 0.04118294 0.29005793 0.37852255 1.0
C C1 1 0.12362462 0.92639035 0.38634214 1.0
C C2 1 0.38149855 0.29325200 0.96659747 1.0
C C3 1 0.76013371 0.79010464 0.98737865 1.0
C C4 1 0.26914258 0.94388061 0.89058282 1.0
C C5 1 0.52259198 0.39705096 0.24399567 1.0
C C6 1 0.62971816 0.76779625 0.25281485 1.0
C C7 1 0.15000491 0.81770729 0.62702349 1.0
C C8 1 0.99963738 0.49253922 0.61794959 1.0
C C9 1 0.87064257 0.44511513 0.87044129 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.04118293999999989,
0.29005793,
0.37852255
],
[
0.12362461999999996,
0.92639035,
0.38634214
],
[
0.38149855,
0.293252,
0.96659747
],
[
0.76013371,
0.79010464,
0.98737865
],
[
0.26914258,
0.94388061,
0.89058282
],
[
0.52259198,
0.39705096,
0.24399567
],
[
0.62971816,
0.76779625,
0.25281485
],
[
0.15000491000000005,
0.81770729,
0.62702349
],
[
0.99963738,
0.49253922,
0.61794959
],
[
0.87064257,
0.44511513,
0.87044129
]
] | [
[
2.46107190303289,
0,
-0.023066870227055458
],
[
-0.05644129944119003,
4.169395915247982,
-0.6546840621481739
],
[
0,
0,
5.56647
]
] | [
true,
true,
true
] |
C-142755-3271-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48816000
_cell_length_b 4.30407000
_cell_length_c 4.30482000
_cell_angle_alpha 99.59288000
_cell_angle_beta 73.20169000
_cell_angle_gamma 90.01925000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.46098428
_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 -0.15738218 0.53756442 0.12293457 1
C C1 1 1.15400803 0.10024711 0.49803453 1
C C2 1 0.65397347 0.60024604 0.49800683 1
C C3 1 0.59246384 0.28743524 0.62297239 1
C C4 1 1.09244081 0.78741949 0.62287375 1
C C5 1 0.40415049 0.35039097 -0.00193235 1
C C6 1 0.34258326 1.03756336 0.12290687 1
C C7 1 -0.09587254 0.85037523 0.99796901 1
| -154.542918 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51587420
_cell_length_b 3.51587420
_cell_length_c 3.51587420
_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 43.46102690
_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 0.75000000 1.0
C C1 1 0.00000000 0.50000000 0.00000000 1.0
C C2 1 0.25000000 0.75000000 0.25000000 1.0
C C3 1 0.00000000 0.00000000 0.50000000 1.0
C C4 1 0.75000000 0.25000000 0.25000000 1.0
C C5 1 0.50000000 0.50000000 0.50000000 1.0
C C6 1 0.75000000 0.75000000 0.75000000 1.0
C C7 1 0.50000000 0.00000000 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.84261782,
0.53756442,
0.12293457
],
[
0.15400802999999996,
0.10024711,
0.49803453
],
[
0.65397347,
0.60024604,
0.49800683
],
[
0.59246384,
0.28743524,
0.62297239
],
[
0.09244081000000004,
0.78741949,
0.62287375
],
[
0.40415049,
0.35039097,
0.99806765
],
[
0.34258326,
0.037563360000000046,
0.12290687
],
[
0.90412746,
0.85037523,
0.99796901
]
] | [
[
2.381985292254863,
0,
0.719087097006694
],
[
0.21501904713496828,
4.238434591540406,
-0.7172569884657002
],
[
0,
0,
4.30482
]
] | [
true,
true,
true
] |
C-176663-4376-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41346000
_cell_length_b 3.57933000
_cell_length_c 8.92088000
_cell_angle_alpha 89.26546000
_cell_angle_beta 74.36503000
_cell_angle_gamma 70.16975000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.54819047
_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 1.13917810 0.49390957 0.43843972 1
C C1 1 0.31934578 0.65057919 0.18162685 1
C C2 1 1.00373450 0.24852532 0.69852614 1
C C3 1 0.90776554 0.92190800 0.45681279 1
C C4 1 0.53073838 0.56839152 0.01295508 1
C C5 1 1.22456673 0.14225614 0.52931859 1
C C6 1 0.14578221 0.49194129 0.93501639 1
C C7 1 0.39372245 0.30860030 0.27724675 1
C C8 1 0.03235789 1.03095516 0.27898917 1
C C9 1 0.38821103 0.32764061 0.77473714 1
| -154.104826 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73418104
_cell_length_b 2.41346000
_cell_length_c 8.59079681
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.97806938
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 139.09678042
_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 0.57761782 0.00000000 0.56156028 1.0
C C1 1 0.49928301 0.00000000 0.81837315 1.0
C C2 1 0.70030994 0.00000000 0.30147386 1.0
C C3 1 0.36361860 0.00000000 0.54318721 1.0
C C4 1 0.54037684 0.00000000 0.98704492 1.0
C C5 1 0.75344453 0.00000000 0.47068141 1.0
C C6 1 0.57860196 0.50000000 0.06498361 1.0
C C7 1 0.67027245 0.00000000 0.72275325 1.0
C C8 1 0.80909502 0.50000000 0.72101083 1.0
C C9 1 0.66075230 0.50000000 0.22526286 1.0
C C10 1 0.07761782 0.50000000 0.56156028 1.0
C C11 1 0.99928301 0.50000000 0.81837315 1.0
C C12 1 0.20030994 0.50000000 0.30147386 1.0
C C13 1 0.86361861 0.50000000 0.54318721 1.0
C C14 1 0.04037684 0.50000000 0.98704492 1.0
C C15 1 0.25344453 0.50000000 0.47068141 1.0
C C16 1 0.07860196 0.00000000 0.06498361 1.0
C C17 1 0.17027245 0.50000000 0.72275325 1.0
C C18 1 0.30909502 0.00000000 0.72101083 1.0
C C19 1 0.16075230 0.00000000 0.22526286 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.13917810000000008,
0.49390957,
0.43843972
],
[
0.31934578,
0.65057919,
0.18162685
],
[
0.003734499999999974,
0.24852532,
0.69852614
],
[
0.90776554,
0.921908,
0.45681279
],
[
0.53073838,
0.56839152,
0.01295508
],
[
0.22456673000000005,
0.14225614,
0.52931859
],
[
0.14578221,
0.49194129,
0.93501639
],
[
0.39372245,
0.3086003,
0.27724675
],
[
0.03235789,
0.03095515999999998,
0.27898917
],
[
0.38821103,
0.32764061,
0.77473714
]
] | [
[
2.3241577671764304,
0,
0.6504458815869861
],
[
1.2480458383969677,
3.35438210186284,
0.04588626005946712
],
[
0,
0,
8.92088
]
] | [
true,
true,
true
] |
C-102875-8418-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44122000
_cell_length_b 7.97007000
_cell_length_c 5.72520000
_cell_angle_alpha 88.78524000
_cell_angle_beta 89.92421000
_cell_angle_gamma 98.82870000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 110.04771532
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.01784208 0.22079911 0.85144431 1
C C1 1 0.53665907 0.25904763 0.98700876 1
C C2 1 0.23168645 0.66629316 0.08893221 1
C C3 1 0.51374565 0.21420224 0.49552432 1
C C4 1 0.92673497 0.04204920 0.77149458 1
C C5 1 0.60774992 0.40578948 1.13819116 1
C C6 1 0.33149049 0.85255722 0.52262735 1
C C7 1 0.69437062 0.58013911 0.56213616 1
C C8 1 0.78672409 0.76311886 0.53159649 1
C C9 1 0.69124077 0.58373973 0.11550251 1
C C10 1 1.05632576 0.30374971 0.60602806 1
C C11 1 0.31794616 0.83752338 0.01594529 1
C C12 1 0.85644437 0.91090760 -0.04658601 1
C C13 1 0.42187632 1.03137905 0.61329660 1
C C14 1 0.14856187 0.49124425 0.58154915 1
C C15 1 0.53539170 0.25472839 0.24874787 1
| -154.069986 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.75127614
_cell_length_b 2.44122000
_cell_length_c 5.72520000
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.24107674
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C32
_cell_volume 220.09563780
_cell_formula_units_Z 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.20295703 0.00000000 0.14855569 1.0
C C1 1 0.22208129 0.50000000 0.01299124 1.0
C C2 1 0.42570405 0.00000000 0.91106779 1.0
C C3 1 0.19965859 0.50000000 0.50447568 1.0
C C4 1 0.11358207 0.00000000 0.22850542 1.0
C C5 1 0.29545221 0.50000000 0.86180884 1.0
C C6 1 0.51883608 0.00000000 0.47737265 1.0
C C7 1 0.38262703 0.50000000 0.43786384 1.0
C C8 1 0.47411690 0.50000000 0.46840351 1.0
C C9 1 0.38442734 0.50000000 0.88449749 1.0
C C10 1 0.24443233 0.00000000 0.39397194 1.0
C C11 1 0.51131916 0.00000000 0.98405471 1.0
C C12 1 0.54801127 0.50000000 0.04658601 1.0
C C13 1 0.10824700 0.50000000 0.38670340 1.0
C C14 1 0.33817960 0.00000000 0.41845085 1.0
C C15 1 0.21992167 0.50000000 0.75125213 1.0
C C16 1 0.70295703 0.50000000 0.14855569 1.0
C C17 1 0.72208129 0.00000000 0.01299124 1.0
C C18 1 0.92570405 0.50000000 0.91106779 1.0
C C19 1 0.69965859 0.00000000 0.50447568 1.0
C C20 1 0.61358207 0.50000000 0.22850542 1.0
C C21 1 0.79545221 0.00000000 0.86180884 1.0
C C22 1 0.01883608 0.50000000 0.47737265 1.0
C C23 1 0.88262703 0.00000000 0.43786384 1.0
C C24 1 0.97411690 0.00000000 0.46840351 1.0
C C25 1 0.88442734 0.00000000 0.88449749 1.0
C C26 1 0.74443233 0.50000000 0.39397194 1.0
C C27 1 0.01131916 0.50000000 0.98405471 1.0
C C28 1 0.04801127 0.00000000 0.04658601 1.0
C C29 1 0.60824700 0.00000000 0.38670340 1.0
C C30 1 0.83817960 0.50000000 0.41845085 1.0
C C31 1 0.71992167 0.00000000 0.75125213 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | [
[
0.017842080000000093,
0.22079911,
0.85144431
],
[
0.53665907,
0.25904763,
0.98700876
],
[
0.23168645,
0.66629316,
0.08893221
],
[
0.51374565,
0.21420224,
0.49552432
],
[
0.92673497,
0.0420492,
0.77149458
],
[
0.60774992,
0.40578948,
0.1381911600000001
],
[
0.33149049,
0.85255722,
0.52262735
],
[
0.69437062,
0.58013911,
0.56213616
],
[
0.78672409,
0.76311886,
0.53159649
],
[
0.69124077,
0.58373973,
0.11550251
],
[
0.05632576,
0.30374971,
0.60602806
],
[
0.31794616,
0.83752338,
0.01594529
],
[
0.85644437,
0.9109076,
0.95341399
],
[
0.42187632,
0.031379049999999964,
0.6132966
],
[
0.14856187,
0.49124425,
0.58154915
],
[
0.5353917,
0.25472839,
0.24874787
]
] | [
[
2.441217864225438,
0,
0.0032292083538366066
],
[
-1.2234775342226303,
7.8737900191281245,
0.1689652710790879
],
[
0,
0,
5.7252
]
] | [
true,
true,
true
] |
C-92154-4888-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47928000
_cell_length_b 3.87923000
_cell_length_c 6.40334000
_cell_angle_alpha 107.58801000
_cell_angle_beta 101.16582000
_cell_angle_gamma 89.99590000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.48267339
_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 0.40277062 0.98953273 0.18383313 1
C C1 1 0.74860229 0.64240632 0.87301784 1
C C2 1 -0.02676637 0.06157969 0.32481240 1
C C3 1 0.06349869 -0.14708638 0.50432469 1
C C4 1 0.31348775 0.19796212 1.00471818 1
C C5 1 0.62978192 0.02531933 0.63586026 1
C C6 1 0.62987464 0.40801798 0.63598225 1
C C7 1 0.31405070 0.60148756 1.00510558 1
C C8 1 0.74825830 1.02532760 0.87291819 1
C C9 1 1.06336566 0.44947795 0.50417548 1
| -154.296113 | 74 | 74 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47928000
_cell_length_b 3.87923000
_cell_length_c 11.95352485
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 114.96538428
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.75000000 0.21397652 1.0
C C1 1 0.00000000 0.05828123 0.55856887 1.0
C C2 1 0.50000000 0.75000000 0.28602348 1.0
C C3 1 0.50000000 0.45313511 0.37422230 1.0
C C4 1 0.00000000 0.04686489 0.12577770 1.0
C C5 1 0.00000000 0.55828123 0.44143113 1.0
C C6 1 0.00000000 0.94171877 0.44143113 1.0
C C7 1 0.00000000 0.45313511 0.12577770 1.0
C C8 1 0.00000000 0.44171877 0.55856887 1.0
C C9 1 0.50000000 0.04686489 0.37422230 1.0
C C10 1 0.50000000 0.25000000 0.71397652 1.0
C C11 1 0.50000000 0.55828123 0.05856887 1.0
C C12 1 0.00000000 0.25000000 0.78602348 1.0
C C13 1 0.00000000 0.95313511 0.87422230 1.0
C C14 1 0.50000000 0.54686489 0.62577770 1.0
C C15 1 0.50000000 0.05828123 0.94143113 1.0
C C16 1 0.50000000 0.44171877 0.94143113 1.0
C C17 1 0.50000000 0.95313511 0.62577770 1.0
C C18 1 0.50000000 0.94171877 0.05856887 1.0
C C19 1 0.00000000 0.54686489 0.87422230 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.40277062,
0.98953273,
0.18383313
],
[
0.74860229,
0.64240632,
0.87301784
],
[
0.97323363,
0.06157969,
0.3248124
],
[
0.06349869,
0.85291362,
0.50432469
],
[
0.31348775,
0.19796212,
0.004718180000000016
],
[
0.62978192,
0.02531933,
0.63586026
],
[
0.62987464,
0.40801798,
0.63598225
],
[
0.3140507,
0.60148756,
0.005105579999999943
],
[
0.7482583,
0.025327600000000006,
0.87291819
],
[
0.0633656600000001,
0.44947795,
0.50417548
]
] | [
[
2.4323493419032984,
0,
-0.4801104012022572
],
[
-0.23109002951087604,
3.69066346649234,
-1.1721885378467953
],
[
0,
0,
6.40334
]
] | [
true,
true,
true
] |
C-177284-4704-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81522000
_cell_length_b 3.82041000
_cell_length_c 4.11676000
_cell_angle_alpha 111.45977000
_cell_angle_beta 99.19160000
_cell_angle_gamma 86.58679000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.57715367
_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 0.61276075 -0.07372706 0.20813906 1
C C1 1 0.85223573 0.65041883 0.14985576 1
C C2 1 0.36187189 0.78726296 0.31441550 1
C C3 1 0.41155662 0.41603044 0.31322640 1
C C4 1 0.76465638 0.27192377 0.85138747 1
C C5 1 0.16050232 0.27639930 0.41841799 1
C C6 1 0.26960557 0.05399870 0.66326459 1
C C7 1 0.01183016 0.93059958 0.77482794 1
C C8 1 0.08661096 0.88256404 1.12258690 1
C C9 1 0.68786654 0.32044944 0.50394840 1
C C10 1 0.50598562 0.14976394 -0.03539408 1
C C11 1 0.92250387 0.55268407 0.47585746 1
| -154.142927 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82041000
_cell_length_b 4.11676000
_cell_length_c 4.81522000
_cell_angle_alpha 80.80840000
_cell_angle_beta 86.58679000
_cell_angle_gamma 68.54023000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.57715367
_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 0.67506318 0.89486053 0.27387079 1.0
C C1 1 0.95091729 0.83657723 0.03439581 1.0
C C2 1 0.81407316 0.00113697 0.52475965 1.0
C C3 1 0.18592684 0.99886303 0.47524035 1.0
C C4 1 0.32941235 0.53810895 0.12197516 1.0
C C5 1 0.32493682 0.10513947 0.72612921 1.0
C C6 1 0.54733742 0.34998606 0.61702597 1.0
C C7 1 0.67058765 0.46189105 0.87802484 1.0
C C8 1 0.71877208 0.80930837 0.80002058 1.0
C C9 1 0.28122792 0.19069163 0.19997942 1.0
C C10 1 0.45266258 0.65001394 0.38297403 1.0
C C11 1 0.04908271 0.16342277 0.96560419 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.61276075,
0.92627294,
0.20813906
],
[
0.85223573,
0.65041883,
0.14985576
],
[
0.36187189,
0.78726296,
0.3144155
],
[
0.41155662,
0.41603044,
0.3132264
],
[
0.76465638,
0.27192377,
0.85138747
],
[
0.16050232,
0.2763993,
0.41841799
],
[
0.26960557,
0.0539987,
0.66326459
],
[
0.01183016,
0.93059958,
0.77482794
],
[
0.08661096,
0.88256404,
0.12258689999999994
],
[
0.68786654,
0.32044944,
0.5039484
],
[
0.50598562,
0.14976394,
0.96460592
],
[
0.92250387,
0.55268407,
0.47585746
]
] | [
[
4.753391103045676,
0,
-0.7691662173329085
],
[
0.004246596871538712,
3.5555563028273,
-1.3976887750640596
],
[
0,
0,
4.11676
]
] | [
true,
true,
true
] |
C-28230-7089-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51370000
_cell_length_b 4.18689000
_cell_length_c 4.18657000
_cell_angle_alpha 109.78722000
_cell_angle_beta 107.46476000
_cell_angle_gamma 107.43592000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.37756946
_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 0.64461590 0.22628991 0.34883206 1
C C1 1 0.79440322 0.18232673 0.69326897 1
C C2 1 0.12596872 0.51333324 1.02400394 1
C C3 1 0.27605013 0.46942155 0.36838331 1
C C4 1 0.27651579 0.85775047 -0.01988196 1
C C5 1 0.64425084 0.83781331 0.73702217 1
| -154.232316 | 71 | 71 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51370000
_cell_length_b 4.10904576
_cell_length_c 6.85020692
_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 70.75515918
_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 0.68426972 0.80583554 1.0
C C1 1 0.00000000 0.83450659 0.00000000 1.0
C C2 1 0.00000000 0.16549341 0.00000000 1.0
C C3 1 0.00000000 0.31573028 0.19416446 1.0
C C4 1 0.00000000 0.31573028 0.80583554 1.0
C C5 1 0.00000000 0.68426972 0.19416446 1.0
C C6 1 0.50000000 0.18426972 0.30583554 1.0
C C7 1 0.50000000 0.33450659 0.50000000 1.0
C C8 1 0.50000000 0.66549341 0.50000000 1.0
C C9 1 0.50000000 0.81573028 0.69416446 1.0
C C10 1 0.50000000 0.81573028 0.30583554 1.0
C C11 1 0.50000000 0.18426972 0.69416446 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.6446159,
0.22628991,
0.34883206
],
[
0.79440322,
0.18232673,
0.69326897
],
[
0.12596872,
0.51333324,
0.024003940000000057
],
[
0.27605013,
0.46942155,
0.36838331
],
[
0.27651579,
0.85775047,
0.98011804
],
[
0.64425084,
0.83781331,
0.73702217
]
] | [
[
2.3978227552191034,
0,
-0.7544095204552154
],
[
-1.76112293001287,
3.5241351728758543,
-1.4173796882917984
],
[
0,
0,
4.18657
]
] | [
true,
true,
true
] |
C-176646-2657-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52015000
_cell_length_b 4.96507000
_cell_length_c 5.97834000
_cell_angle_alpha 120.59370000
_cell_angle_beta 76.33342000
_cell_angle_gamma 108.01892000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.94943743
_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 0.81105924 0.11171295 0.43172281 1
C C1 1 1.19759701 0.59979661 0.81402603 1
C C2 1 0.15231760 0.41985743 0.53238415 1
C C3 1 0.77788903 0.82450959 0.90872891 1
C C4 1 0.54431039 -0.03693526 0.60736890 1
C C5 1 0.38610739 0.61324884 0.41869004 1
C C6 1 0.02386383 0.41010122 -0.02640865 1
C C7 1 0.50002015 0.55315339 0.14707169 1
C C8 1 0.97373246 1.05244675 0.78936815 1
C C9 1 -0.29955071 0.88946628 0.18115387 1
| -154.073579 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52015000
_cell_length_b 4.82306233
_cell_length_c 5.49349260
_cell_angle_alpha 110.39655409
_cell_angle_beta 91.28650771
_cell_angle_gamma 101.77576023
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.94943743
_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 0.86893090 0.67999014 0.56827719 1.0
C C1 1 0.58817357 0.78577058 0.18597397 1.0
C C2 1 0.73515568 0.88747328 0.46761585 1.0
C C3 1 0.13789165 0.91578068 0.09127109 1.0
C C4 1 0.81138545 0.35569584 0.39263110 1.0
C C5 1 0.80845141 0.19455880 0.58130996 1.0
C C6 1 0.41264604 0.43650987 0.02640865 1.0
C C7 1 0.90606155 0.40608170 0.85292831 1.0
C C8 1 0.28934614 0.26307860 0.21063185 1.0
C C9 1 0.00786312 0.70831241 0.81884613 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.81105924,
0.11171295,
0.43172281
],
[
0.19759700999999996,
0.59979661,
0.81402603
],
[
0.1523176,
0.41985743,
0.53238415
],
[
0.77788903,
0.82450959,
0.90872891
],
[
0.54431039,
0.96306474,
0.6073689
],
[
0.38610739,
0.61324884,
0.41869004
],
[
0.02386383,
0.41010122,
0.97359135
],
[
0.50002015,
0.55315339,
0.14707169
],
[
0.97373246,
0.0524467500000001,
0.78936815
],
[
0.70044929,
0.88946628,
0.18115387
]
] | [
[
2.448797244587543,
0,
0.5954393985960765
],
[
-0.9661574035970932,
4.16328616083455,
-2.5269563350754662
],
[
0,
0,
5.97834
]
] | [
true,
true,
true
] |
C-157687-9066-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96593000
_cell_length_b 4.83979000
_cell_length_c 5.70375000
_cell_angle_alpha 93.58388000
_cell_angle_beta 74.06510000
_cell_angle_gamma 134.63040000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.54544441
_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 0.59448031 0.29549613 -0.02048787 1
C C1 1 0.18814023 0.33313827 0.38235864 1
C C2 1 0.48087607 0.97921329 0.09163441 1
C C3 1 0.44717359 0.46300590 1.12778177 1
C C4 1 0.59455605 0.77658393 -0.02062285 1
C C5 1 0.22186450 0.84944034 0.34627605 1
C C6 1 0.83534852 0.80576245 0.73626234 1
C C7 1 0.07400095 0.01662358 0.49440425 1
C C8 1 0.83257020 0.50537596 0.73686782 1
C C9 1 1.07453218 0.53558225 0.49442224 1
| -154.24613 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49042130
_cell_length_b 3.96593000
_cell_length_c 5.70375000
_cell_angle_alpha 74.06510000
_cell_angle_beta 76.98115949
_cell_angle_gamma 80.67066799
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.54544441
_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 0.36056373 0.37919660 0.75744606 1.0
C C1 1 0.32292159 0.82317882 0.35459955 1.0
C C2 1 0.67707841 0.17682118 0.64540045 1.0
C C3 1 0.19305396 0.69401308 0.60917642 1.0
C C4 1 0.87947593 0.86020866 0.75758104 1.0
C C5 1 0.80694604 0.30598692 0.39082358 1.0
C C6 1 0.85029741 0.64859471 0.00069585 1.0
C C7 1 0.63943627 0.62080340 0.24255394 1.0
C C8 1 0.14970259 0.35140529 0.99930415 1.0
C C9 1 0.12052407 0.13979134 0.24241896 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.59448031,
0.29549613,
0.97951213
],
[
0.18814023,
0.33313827,
0.38235864
],
[
0.48087607,
0.97921329,
0.09163441
],
[
0.44717359,
0.4630059,
0.1277817699999999
],
[
0.59455605,
0.77658393,
0.97937715
],
[
0.2218645,
0.84944034,
0.34627605
],
[
0.83534852,
0.80576245,
0.73626234
],
[
0.07400095,
0.01662358,
0.49440425
],
[
0.8325702,
0.50537596,
0.73686782
],
[
0.07453218000000006,
0.53558225,
0.49442224
]
] | [
[
3.8135361935762666,
0,
1.0888261868562146
],
[
-3.4495953422306904,
3.381173233138813,
-0.30253394266752015
],
[
0,
0,
5.70375
]
] | [
true,
true,
true
] |
C-126161-9940-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51703000
_cell_length_b 2.48771000
_cell_length_c 4.30383000
_cell_angle_alpha 106.79196000
_cell_angle_beta 114.10827000
_cell_angle_gamma 90.01720000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.60267513
_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 0.64487336 0.11557791 0.88114378 1
C C1 1 1.06194954 0.28218469 0.21470229 1
C C2 1 -0.02179331 0.44891125 0.54781045 1
C C3 1 0.39528287 0.61551802 0.88136895 1
C C4 1 0.31154003 0.78224458 0.21447711 1
C C5 1 0.72861621 0.94885135 0.54803562 1
| -154.5481 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51612373
_cell_length_b 3.51612373
_cell_length_c 3.51612373
_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 43.47028107
_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 0.00000000 0.50000000 1.0
C C1 1 0.25000000 0.75000000 0.75000000 1.0
C C2 1 0.50000000 0.50000000 0.00000000 1.0
C C3 1 0.25000000 0.25000000 0.25000000 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
C C5 1 0.75000000 0.75000000 0.25000000 1.0
C C6 1 0.00000000 0.50000000 0.50000000 1.0
C C7 1 0.75000000 0.25000000 0.75000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.64487336,
0.11557791,
0.88114378
],
[
0.06194954000000008,
0.28218469,
0.21470229
],
[
0.97820669,
0.44891125,
0.54781045
],
[
0.39528287,
0.61551802,
0.88136895
],
[
0.31154003,
0.78224458,
0.21447711
],
[
0.72861621,
0.94885135,
0.54803562
]
] | [
[
3.21025786655031,
0,
-1.4365738585787546
],
[
-0.3224296253533272,
2.3597076965120745,
-0.7186930970979152
],
[
0,
0,
4.30383
]
] | [
true,
true,
true
] |
C-142740-3180-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45776000
_cell_length_b 6.10370000
_cell_length_c 4.47787000
_cell_angle_alpha 107.20100000
_cell_angle_beta 74.55446000
_cell_angle_gamma 89.63047000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 61.58698763
_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 0.43188939 0.08253292 0.60332222 1
C C1 1 1.11849140 0.77756175 0.22259661 1
C C2 1 0.75778864 0.43440248 -0.05730266 1
C C3 1 0.90828360 0.22094223 0.64627134 1
C C4 1 0.05294660 0.30947778 0.35589413 1
C C5 1 0.23431597 0.57342561 -0.01469603 1
C C6 1 0.61311474 0.34734163 0.23406176 1
C C7 1 0.54823135 0.87941981 0.36463014 1
| -154.067548 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63260044
_cell_length_b 2.45776000
_cell_length_c 6.10370000
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.97672573
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 123.17934727
_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 0.40779583 0.00000000 0.25455366 1.0
C C1 1 0.21743303 0.50000000 0.94958249 1.0
C C2 1 0.57748340 0.50000000 0.60642321 1.0
C C3 1 0.42251660 0.50000000 0.39357679 1.0
C C4 1 0.28408179 0.50000000 0.48149852 1.0
C C5 1 0.59220417 0.00000000 0.74544634 1.0
C C6 1 0.21591821 0.00000000 0.51850148 1.0
C C7 1 0.28256697 0.00000000 0.05041751 1.0
C C8 1 0.90779583 0.50000000 0.25455366 1.0
C C9 1 0.71743303 0.00000000 0.94958249 1.0
C C10 1 0.07748340 0.00000000 0.60642321 1.0
C C11 1 0.92251660 0.00000000 0.39357679 1.0
C C12 1 0.78408179 0.00000000 0.48149852 1.0
C C13 1 0.09220417 0.50000000 0.74544634 1.0
C C14 1 0.71591821 0.50000000 0.51850148 1.0
C C15 1 0.78256697 0.50000000 0.05041751 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.43188939,
0.08253292,
0.60332222
],
[
0.11849139999999991,
0.77756175,
0.22259661
],
[
0.75778864,
0.43440248,
0.94269734
],
[
0.9082836,
0.22094223,
0.64627134
],
[
0.0529466,
0.30947778,
0.35589413
],
[
0.23431597,
0.57342561,
0.98530397
],
[
0.61311474,
0.34734163,
0.23406176
],
[
0.54823135,
0.87941981,
0.36463014
]
] | [
[
2.368995612666985,
0,
0.6545563419328976
],
[
0.5395684484575314,
5.80568173984481,
-1.8050149902595447
],
[
0,
0,
4.47787
]
] | [
true,
true,
true
] |
C-126149-3704-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48105000
_cell_length_b 4.21635000
_cell_length_c 3.68927000
_cell_angle_alpha 104.78392000
_cell_angle_beta 109.64222000
_cell_angle_gamma 89.97405000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98972197
_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 0.49666415 0.05527171 0.38811185 1
C C1 1 0.97730842 0.83290981 0.34963250 1
C C2 1 0.71898069 0.26169427 0.83349234 1
C C3 1 0.29724499 0.13059381 -0.01004619 1
C C4 1 0.17808639 0.75776359 0.74764255 1
C C5 1 0.75645007 0.62686431 0.90476925 1
| -154.308954 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94918288
_cell_length_b 2.48105000
_cell_length_c 4.21635000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.71061087
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.97945322
_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 0.25967787 0.50000000 0.11118095 1.0
C C1 1 0.24032213 0.00000000 0.88881905 1.0
C C2 1 0.48236811 0.50000000 0.31760351 1.0
C C3 1 0.56059885 0.00000000 0.18650305 1.0
C C4 1 0.43940115 0.00000000 0.81349695 1.0
C C5 1 0.51763189 0.50000000 0.68239649 1.0
C C6 1 0.75967787 0.00000000 0.11118095 1.0
C C7 1 0.74032213 0.50000000 0.88881905 1.0
C C8 1 0.98236811 0.00000000 0.31760351 1.0
C C9 1 0.06059885 0.50000000 0.18650305 1.0
C C10 1 0.93940116 0.50000000 0.81349695 1.0
C C11 1 0.01763189 0.00000000 0.68239649 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.49666415,
0.05527171,
0.38811185
],
[
0.97730842,
0.83290981,
0.3496325
],
[
0.71898069,
0.26169427,
0.83349234
],
[
0.29724499,
0.13059381,
0.98995381
],
[
0.17808639,
0.75776359,
0.74764255
],
[
0.75645007,
0.62686431,
0.90476925
]
] | [
[
2.3366777257097824,
0,
-0.8339941898309366
],
[
-0.3819783464010011,
4.05883346628631,
-1.075904623251996
],
[
0,
0,
3.68927
]
] | [
true,
true,
true
] |
C-172953-2094-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53643000
_cell_length_b 2.47945000
_cell_length_c 6.25032000
_cell_angle_alpha 78.47618000
_cell_angle_beta 113.09630000
_cell_angle_gamma 90.03473000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.29632862
_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 0.74844961 -0.01432570 0.41994522 1
C C1 1 -0.05402913 0.64383145 0.10452329 1
C C2 1 0.54512237 0.33618460 0.72331598 1
C C3 1 0.59937010 0.56283164 0.26533671 1
C C4 1 0.40217416 0.90635429 0.58099961 1
C C5 1 0.80245740 0.21537953 -0.03859551 1
| -154.281885 | 65 | 65 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47945000
_cell_length_b 11.22617823
_cell_length_c 2.53643000
_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 70.60088891
_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 0.21142133 0.00000000 1.0
C C1 1 0.50000000 0.36913230 0.50000000 1.0
C C2 1 0.50000000 0.05973595 0.50000000 1.0
C C3 1 0.50000000 0.28857867 0.00000000 1.0
C C4 1 0.00000000 0.13086770 0.50000000 1.0
C C5 1 0.50000000 0.94026405 0.50000000 1.0
C C6 1 0.50000000 0.71142133 0.00000000 1.0
C C7 1 0.00000000 0.86913229 0.50000000 1.0
C C8 1 0.00000000 0.55973595 0.50000000 1.0
C C9 1 0.00000000 0.78857867 0.00000000 1.0
C C10 1 0.50000000 0.63086771 0.50000000 1.0
C C11 1 0.00000000 0.44026405 0.50000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.74844961,
0.9856743,
0.41994522
],
[
0.94597087,
0.64383145,
0.10452329
],
[
0.54512237,
0.3361846,
0.72331598
],
[
0.5993701,
0.56283164,
0.26533671
],
[
0.40217416,
0.90635429,
0.58099961
],
[
0.8024574,
0.21537953,
0.9614044900000001
]
] | [
[
2.333127098642234,
0,
-0.9949849679674918
],
[
0.2096056889557701,
2.420409694027,
0.4953328887904584
],
[
0,
0,
6.25032
]
] | [
true,
true,
true
] |
C-28224-863-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45968000
_cell_length_b 3.39787000
_cell_length_c 5.97752000
_cell_angle_alpha 62.28886000
_cell_angle_beta 78.09681000
_cell_angle_gamma 68.74596000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.17679643
_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 0.05703272 0.41901216 0.37531289 1
C C1 1 0.22941149 -0.11825290 0.56945784 1
C C2 1 0.65658047 0.34874749 0.24792058 1
C C3 1 0.69283970 0.56126031 0.97216259 1
C C4 1 0.20359300 0.66673651 0.84535746 1
C C5 1 0.82798763 0.81168492 0.44212594 1
| -154.150329 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33351061
_cell_length_b 2.45968000
_cell_length_c 5.32790882
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.15719260
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.35361135
_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 0.11522036 0.50000000 0.03340652 1.0
C C1 1 0.28678042 0.50000000 0.83926158 1.0
C C2 1 0.21321958 0.00000000 0.16073842 1.0
C C3 1 0.24567144 0.00000000 0.43655682 1.0
C C4 1 0.25432856 0.50000000 0.56344318 1.0
C C5 1 0.38477964 0.00000000 0.96659348 1.0
C C6 1 0.61522036 0.00000000 0.03340652 1.0
C C7 1 0.78678042 0.00000000 0.83926158 1.0
C C8 1 0.71321958 0.50000000 0.16073842 1.0
C C9 1 0.74567144 0.50000000 0.43655682 1.0
C C10 1 0.75432856 0.00000000 0.56344318 1.0
C C11 1 0.88477964 0.50000000 0.96659348 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.05703272,
0.41901216,
0.37531289
],
[
0.22941149,
0.8817471,
0.56945784
],
[
0.65658047,
0.34874749,
0.24792058
],
[
0.6928397,
0.56126031,
0.97216259
],
[
0.203593,
0.66673651,
0.84535746
],
[
0.82798763,
0.81168492,
0.44212594
]
] | [
[
2.406790738081419,
0,
0.5073303120113156
],
[
0.9257458799625964,
2.8621552415463993,
1.580057744489344
],
[
0,
0,
5.97752
]
] | [
true,
true,
true
] |
C-106065-6878-70 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33091000
_cell_length_b 3.93307000
_cell_length_c 9.91527000
_cell_angle_alpha 89.25933000
_cell_angle_beta 94.36513000
_cell_angle_gamma 104.79262000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 125.22456901
_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 0.07670862 0.34708637 0.06767400 1
C C1 1 0.24734577 0.56265618 0.42980953 1
C C2 1 0.65092286 0.88434240 0.43900745 1
C C3 1 1.09349663 0.37380520 0.30360705 1
C C4 1 0.58127841 0.06813247 0.56581859 1
C C5 1 0.40092117 1.14464295 0.85730486 1
C C6 1 0.77568079 0.05959126 0.30833730 1
C C7 1 0.50200871 0.40426245 0.53417509 1
C C8 1 0.33111716 0.47428797 0.66101226 1
C C9 1 -0.07930487 0.66850873 0.50836165 1
C C10 1 0.64379272 0.38758198 0.76662753 1
C C11 1 0.87747984 0.67465632 0.84964554 1
C C12 1 0.21492691 0.50805595 -0.06184047 1
C C13 1 1.08146545 0.94442035 0.75825575 1
C C14 1 0.77190861 1.01902965 0.06987413 1
C C15 1 0.58668164 0.84281102 0.93743445 1
C C16 1 0.59999266 0.86741499 0.18874469 1
C C17 1 -0.09411346 0.21075456 0.68628538 1
C C18 1 0.23108193 0.81041521 0.63336870 1
C C19 1 0.26084916 0.53119018 0.18591301 1
| -154.084154 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33091000
_cell_length_b 3.93307000
_cell_length_c 9.91527000
_cell_angle_alpha 89.25933000
_cell_angle_beta 94.36513000
_cell_angle_gamma 104.79262000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 125.22456901
_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 0.07670862 0.34708637 0.06767400 1.0
C C1 1 0.24734577 0.56265618 0.42980953 1.0
C C2 1 0.65092286 0.88434240 0.43900745 1.0
C C3 1 0.09349663 0.37380520 0.30360705 1.0
C C4 1 0.58127841 0.06813247 0.56581859 1.0
C C5 1 0.40092117 0.14464295 0.85730486 1.0
C C6 1 0.77568079 0.05959126 0.30833730 1.0
C C7 1 0.50200871 0.40426245 0.53417509 1.0
C C8 1 0.33111716 0.47428797 0.66101226 1.0
C C9 1 0.92069513 0.66850873 0.50836165 1.0
C C10 1 0.64379272 0.38758198 0.76662753 1.0
C C11 1 0.87747984 0.67465632 0.84964554 1.0
C C12 1 0.21492691 0.50805595 0.93815953 1.0
C C13 1 0.08146545 0.94442035 0.75825575 1.0
C C14 1 0.77190861 0.01902965 0.06987413 1.0
C C15 1 0.58668164 0.84281102 0.93743445 1.0
C C16 1 0.59999266 0.86741499 0.18874469 1.0
C C17 1 0.90588654 0.21075456 0.68628538 1.0
C C18 1 0.23108193 0.81041521 0.63336870 1.0
C C19 1 0.26084916 0.53119018 0.18591301 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | [
[
0.07670862,
0.34708637,
0.067674
],
[
0.24734577,
0.56265618,
0.42980953
],
[
0.65092286,
0.8843424,
0.43900745
],
[
0.09349662999999997,
0.3738052,
0.30360705
],
[
0.58127841,
0.06813247,
0.56581859
],
[
0.40092117,
0.14464294999999994,
0.85730486
],
[
0.77568079,
0.05959126,
0.3083373
],
[
0.50200871,
0.40426245,
0.53417509
],
[
0.33111716,
0.47428797,
0.66101226
],
[
0.92069513,
0.66850873,
0.50836165
],
[
0.64379272,
0.38758198,
0.76662753
],
[
0.87747984,
0.67465632,
0.84964554
],
[
0.21492691,
0.50805595,
0.93815953
],
[
0.08146545000000005,
0.94442035,
0.75825575
],
[
0.77190861,
0.01902965000000001,
0.06987413
],
[
0.58668164,
0.84281102,
0.93743445
],
[
0.59999266,
0.86741499,
0.18874469
],
[
0.90588654,
0.21075456,
0.68628538
],
[
0.23108193,
0.81041521,
0.6333687
],
[
0.26084916,
0.53119018,
0.18591301
]
] | [
[
3.3212478911054593,
0,
-0.2535229258421007
],
[
-1.0032366873428746,
3.802626838924367,
0.050841891795742014
],
[
0,
0,
9.91527
]
] | [
true,
true,
true
] |
C-72754-2980-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43021000
_cell_length_b 2.43058000
_cell_length_c 8.53604000
_cell_angle_alpha 81.76295000
_cell_angle_beta 88.35013000
_cell_angle_gamma 59.97294000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.14929803
_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 0.53304686 0.19949568 0.14379442 1
C C1 1 0.17745691 0.11543654 0.81124320 1
C C2 1 0.51086649 0.44848039 0.81119928 1
C C3 1 0.86605814 0.53312967 0.14375888 1
C C4 1 0.75179157 -0.11638821 0.47755135 1
C C5 1 0.41913193 0.54972283 0.47814247 1
| -154.466722 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43058000
_cell_length_b 2.42940089
_cell_length_c 8.53385876
_cell_angle_alpha 88.40606395
_cell_angle_beta 98.13526181
_cell_angle_gamma 119.99402814
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.14929803
_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 0.12366304 0.46695314 0.85620558 1.0
C C1 1 0.89586335 0.82254309 0.18875680 1.0
C C2 1 0.22945384 0.48913351 0.18880072 1.0
C C3 1 0.45705331 0.13394186 0.85624112 1.0
C C4 1 0.88704529 0.24820843 0.52244865 1.0
C C5 1 0.55300277 0.58086807 0.52185753 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.53304686,
0.19949568,
0.14379442
],
[
0.17745691,
0.11543654,
0.8112432
],
[
0.51086649,
0.44848039,
0.81119928
],
[
0.86605814,
0.53312967,
0.14375888
],
[
0.75179157,
0.88361179,
0.47755135
],
[
0.41913193,
0.54972283,
0.47814247
]
] | [
[
2.4292025164008906,
0,
0.06996983929938395
],
[
1.2067582509935655,
2.080911311377526,
0.3482266133425422
],
[
0,
0,
8.53604
]
] | [
true,
true,
true
] |
C-193920-1389-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69006000
_cell_length_b 2.48143000
_cell_length_c 4.84617000
_cell_angle_alpha 75.22855000
_cell_angle_beta 57.33363000
_cell_angle_gamma 70.33994000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.02710192
_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 0.32200095 0.72842863 0.32420092 1
C C1 1 0.56089647 0.50698789 0.53054641 1
C C2 1 0.97866630 0.04667407 0.02717575 1
C C3 1 -0.15129538 -0.07141990 0.39944773 1
C C4 1 0.26647445 0.46826628 0.89607707 1
C C5 1 0.50536998 0.24682554 0.10242256 1
| -154.31256 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94989829
_cell_length_b 2.48143000
_cell_length_c 4.21873316
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.66012347
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.05427283
_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 0.23999379 0.50000000 0.38911082 1.0
C C1 1 0.51737329 0.00000000 0.18276533 1.0
C C2 1 0.56017370 0.50000000 0.68613599 1.0
C C3 1 0.43982630 0.50000000 0.31386401 1.0
C C4 1 0.48262671 0.00000000 0.81723467 1.0
C C5 1 0.26000621 0.00000000 0.61088918 1.0
C C6 1 0.73999379 0.00000000 0.38911082 1.0
C C7 1 0.01737329 0.50000000 0.18276533 1.0
C C8 1 0.06017370 0.00000000 0.68613599 1.0
C C9 1 0.93982630 0.00000000 0.31386401 1.0
C C10 1 0.98262671 0.50000000 0.81723467 1.0
C C11 1 0.76000621 0.50000000 0.61088918 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.32200095,
0.72842863,
0.32420092
],
[
0.56089647,
0.50698789,
0.53054641
],
[
0.9786663,
0.04667407,
0.02717575
],
[
0.84870462,
0.9285801,
0.39944773
],
[
0.26647445,
0.46826628,
0.89607707
],
[
0.50536998,
0.24682554,
0.10242256
]
] | [
[
3.106394845579333,
0,
1.9916962285846078
],
[
0.5860646111965833,
2.3267456163811118,
0.6326752350568793
],
[
0,
0,
4.84617
]
] | [
true,
true,
true
] |
C-176644-8612-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45866000
_cell_length_b 3.40205000
_cell_length_c 5.95902000
_cell_angle_alpha 71.88326000
_cell_angle_beta 78.13412000
_cell_angle_gamma 111.24126000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.20634097
_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 0.26892144 0.11195984 0.82809935 1
C C1 1 0.90282164 0.57708569 1.02193063 1
C C2 1 0.51439807 0.32611979 0.55223074 1
C C3 1 0.37493563 0.64812016 0.14961085 1
C C4 1 0.13030100 0.43296529 0.42541787 1
C C5 1 0.74030902 0.18322363 0.95566806 1
| -154.150617 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34185411
_cell_length_b 2.45866000
_cell_length_c 5.33244402
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.61465960
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.41272784
_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 0.71376284 0.50000000 0.66075575 1.0
C C1 1 0.88428428 0.50000000 0.46692447 1.0
C C2 1 0.74461717 0.50000000 0.93662436 1.0
C C3 1 0.78623716 0.00000000 0.33924425 1.0
C C4 1 0.75538283 0.00000000 0.06337564 1.0
C C5 1 0.11571572 0.50000000 0.53307553 1.0
C C6 1 0.21376284 0.00000000 0.66075575 1.0
C C7 1 0.38428428 0.00000000 0.46692447 1.0
C C8 1 0.24461717 0.00000000 0.93662436 1.0
C C9 1 0.28623716 0.50000000 0.33924425 1.0
C C10 1 0.25538283 0.50000000 0.06337564 1.0
C C11 1 0.61571572 0.00000000 0.53307553 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.26892144,
0.11195984,
0.82809935
],
[
0.90282164,
0.57708569,
0.02193062999999995
],
[
0.51439807,
0.32611979,
0.55223074
],
[
0.37493563,
0.64812016,
0.14961085
],
[
0.130301,
0.43296529,
0.42541787
],
[
0.74030902,
0.18322363,
0.95566806
]
] | [
[
2.4061223880742637,
0,
0.5055532110547838
],
[
-1.4817340336000167,
2.873898957125477,
1.0578814869372266
],
[
0,
0,
5.95902
]
] | [
true,
true,
true
] |
C-184046-597-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47234000
_cell_length_b 3.76589000
_cell_length_c 7.26635000
_cell_angle_alpha 84.45960000
_cell_angle_beta 99.80308000
_cell_angle_gamma 89.97689000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.34473884
_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 0.04770643 0.24728500 1.01966180 1
C C1 1 0.60693824 0.25516494 0.13453095 1
C C2 1 -0.04231510 1.16314644 0.84420235 1
C C3 1 0.32521760 0.47724402 0.57850352 1
C C4 1 0.67623103 -0.08144274 0.27161712 1
C C5 1 0.32800123 0.87649053 0.58345645 1
C C6 1 0.77199735 0.00434023 0.46878434 1
C C7 1 0.77029909 0.39177707 0.46569378 1
C C8 1 0.40229018 0.15123485 0.73437031 1
C C9 1 0.67399914 0.54691855 0.26765728 1
| -154.070046 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.32050452
_cell_length_b 2.47234000
_cell_length_c 3.76589000
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.62676712
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 132.68949067
_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 0.52804463 0.50000000 0.24728500 1.0
C C1 1 0.47061005 0.00000000 0.25516494 1.0
C C2 1 0.11577436 0.00000000 0.16314644 1.0
C C3 1 0.24862377 0.50000000 0.47724402 1.0
C C4 1 0.40206697 0.00000000 0.91855726 1.0
C C5 1 0.24614731 0.50000000 0.87649053 1.0
C C6 1 0.30348336 0.00000000 0.00434023 1.0
C C7 1 0.30502864 0.00000000 0.39177707 1.0
C C8 1 0.17069037 0.50000000 0.15123485 1.0
C C9 1 0.40404689 0.00000000 0.54691855 1.0
C C10 1 0.02804463 0.00000000 0.24728500 1.0
C C11 1 0.97061005 0.50000000 0.25516494 1.0
C C12 1 0.61577436 0.50000000 0.16314644 1.0
C C13 1 0.74862377 0.00000000 0.47724402 1.0
C C14 1 0.90206697 0.50000000 0.91855726 1.0
C C15 1 0.74614731 0.00000000 0.87649053 1.0
C C16 1 0.80348336 0.50000000 0.00434023 1.0
C C17 1 0.80502864 0.50000000 0.39177707 1.0
C C18 1 0.67069037 0.00000000 0.15123485 1.0
C C19 1 0.90404689 0.50000000 0.54691855 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.04770643,
0.247285,
0.01966179999999995
],
[
0.60693824,
0.25516494,
0.13453095
],
[
0.9576849,
0.16314644,
0.84420235
],
[
0.3252176,
0.47724402,
0.57850352
],
[
0.67623103,
0.91855726,
0.27161712
],
[
0.32800123,
0.87649053,
0.58345645
],
[
0.77199735,
0.00434023,
0.46878434
],
[
0.77029909,
0.39177707,
0.46569378
],
[
0.40229018,
0.15123485,
0.73437031
],
[
0.67399914,
0.54691855,
0.26765728
]
] | [
[
2.436240738785674,
0,
-0.42094671667686506
],
[
0.06436407846004223,
3.747744494626522,
0.36358762424013524
],
[
0,
0,
7.26635
]
] | [
true,
true,
true
] |
C-113036-345-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44217000
_cell_length_b 4.19331000
_cell_length_c 6.54105000
_cell_angle_alpha 109.27958000
_cell_angle_beta 100.73405000
_cell_angle_gamma 90.03036000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 61.98334158
_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 0.19440915 1.11759164 0.52901156 1
C C1 1 0.51768927 0.84489632 1.17876627 1
C C2 1 0.85436806 0.47906022 0.84584898 1
C C3 1 0.49631129 0.17102492 0.14148287 1
C C4 1 0.29966666 0.36632501 0.73940760 1
C C5 1 0.97191158 0.64548979 0.08895508 1
C C6 1 -0.00992025 0.32252481 0.13100206 1
C C7 1 0.63947534 0.00663028 0.42251278 1
| -154.227544 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.76979241
_cell_length_b 2.44217000
_cell_length_c 4.19331000
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.56620240
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 123.96670527
_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 0.44743074 0.00000000 0.51916867 1.0
C C1 1 0.27230809 0.50000000 0.44161869 1.0
C C2 1 0.60584945 0.50000000 0.47453750 1.0
C C3 1 0.25366639 0.50000000 0.07820669 1.0
C C4 1 0.55256926 0.00000000 0.48083133 1.0
C C5 1 0.22769191 0.00000000 0.55838131 1.0
C C6 1 0.24633361 0.00000000 0.92179331 1.0
C C7 1 0.39415055 0.50000000 0.52546250 1.0
C C8 1 0.94743074 0.50000000 0.51916867 1.0
C C9 1 0.77230809 0.00000000 0.44161869 1.0
C C10 1 0.10584945 0.00000000 0.47453750 1.0
C C11 1 0.75366639 0.00000000 0.07820669 1.0
C C12 1 0.05256926 0.50000000 0.48083133 1.0
C C13 1 0.72769191 0.50000000 0.55838131 1.0
C C14 1 0.74633361 0.50000000 0.92179331 1.0
C C15 1 0.89415055 0.00000000 0.52546250 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.19440915,
0.11759164000000011,
0.52901156
],
[
0.51768927,
0.84489632,
0.1787662699999999
],
[
0.85436806,
0.47906022,
0.84584898
],
[
0.49631129,
0.17102492,
0.14148287
],
[
0.29966666,
0.36632501,
0.7394076
],
[
0.97191158,
0.64548979,
0.08895508
],
[
0.99007975,
0.32252481,
0.13100206
],
[
0.63947534,
0.00663028,
0.42251278
]
] | [
[
2.3994376034564904,
0,
-0.45485546717498443
],
[
-0.26472512202253906,
3.949281184588159,
-1.3845387285764537
],
[
0,
0,
6.54105
]
] | [
true,
true,
true
] |
C-40095-5757-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46682000
_cell_length_b 3.37929000
_cell_length_c 5.79367000
_cell_angle_alpha 81.15173000
_cell_angle_beta 115.21132000
_cell_angle_gamma 111.36323000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.69360375
_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 1.16357625 0.90136598 0.35377008 1
C C1 1 0.77504622 0.52524157 0.15290221 1
C C2 1 0.99926176 0.77580066 0.75278289 1
C C3 1 0.39764960 0.82277092 0.62817278 1
C C4 1 0.62792564 0.07933132 0.22888003 1
C C5 1 0.23785633 0.70210845 1.02753851 1
| -154.158787 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29419836
_cell_length_b 2.46682000
_cell_length_c 5.24178198
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.09176336
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.38723284
_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 0.79988459 0.00000000 0.66311579 1.0
C C1 1 0.61182238 0.00000000 0.46224791 1.0
C C2 1 0.73710193 0.50000000 0.06212859 1.0
C C3 1 0.76289807 0.00000000 0.93787141 1.0
C C4 1 0.38817762 0.00000000 0.53775209 1.0
C C5 1 0.70011541 0.50000000 0.33688421 1.0
C C6 1 0.29988459 0.50000000 0.66311579 1.0
C C7 1 0.11182238 0.50000000 0.46224791 1.0
C C8 1 0.23710193 0.00000000 0.06212859 1.0
C C9 1 0.26289807 0.50000000 0.93787141 1.0
C C10 1 0.88817762 0.50000000 0.53775209 1.0
C C11 1 0.20011541 0.00000000 0.33688421 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.16357624999999998,
0.90136598,
0.35377008
],
[
0.77504622,
0.52524157,
0.15290221
],
[
0.99926176,
0.77580066,
0.75278289
],
[
0.3976496,
0.82277092,
0.62817278
],
[
0.62792564,
0.07933132,
0.22888003
],
[
0.23785633,
0.70210845,
0.02753851000000007
]
] | [
[
2.2318379127723054,
0,
-1.0507618395774363
],
[
-1.1158898489046667,
3.1470942273593243,
0.5197967615646928
],
[
0,
0,
5.79367
]
] | [
true,
true,
true
] |
C-170376-6835-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68937000
_cell_length_b 2.47953000
_cell_length_c 4.89505000
_cell_angle_alpha 59.52664000
_cell_angle_beta 92.80300000
_cell_angle_gamma 70.37589000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00160341
_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 0.17146543 0.87992297 0.07452802 1
C C1 1 0.41353147 0.38589438 0.44714904 1
C C2 1 0.77298941 0.00467339 0.14933388 1
C C3 1 0.81116636 1.26259271 0.37183058 1
C C4 1 0.25619054 0.83332804 0.57796100 1
C C5 1 0.32778370 0.43324681 0.94298760 1
| -154.315582 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95015497
_cell_length_b 2.47953000
_cell_length_c 4.21887353
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.66690720
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.00322377
_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 0.06032923 0.50000000 0.68631051 1.0
C C1 1 0.93967077 0.50000000 0.31368949 1.0
C C2 1 0.75956725 0.00000000 0.61150465 1.0
C C3 1 0.74043275 0.50000000 0.38849535 1.0
C C4 1 0.01796668 0.00000000 0.18287753 1.0
C C5 1 0.98203332 0.00000000 0.81712247 1.0
C C6 1 0.56032923 0.00000000 0.68631051 1.0
C C7 1 0.43967077 0.00000000 0.31368949 1.0
C C8 1 0.25956725 0.50000000 0.61150465 1.0
C C9 1 0.24043275 0.00000000 0.38849535 1.0
C C10 1 0.51796668 0.50000000 0.18287753 1.0
C C11 1 0.48203332 0.50000000 0.81712247 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.17146543,
0.87992297,
0.07452802
],
[
0.41353147,
0.38589438,
0.44714904
],
[
0.77298941,
0.00467339,
0.14933388
],
[
0.81116636,
0.26259271000000006,
0.37183058
],
[
0.25619054,
0.83332804,
0.577961
],
[
0.3277837,
0.43324681,
0.9429876
]
] | [
[
3.6849559573197013,
0,
-0.18041781928080453
],
[
0.8953087967266165,
1.9404323482413979,
1.2574631132968928
],
[
0,
0,
4.89505
]
] | [
true,
true,
true
] |
C-177264-2024-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48614000
_cell_length_b 4.14736000
_cell_length_c 6.67679000
_cell_angle_alpha 78.62131000
_cell_angle_beta 89.99278000
_cell_angle_gamma 90.00139000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.49067927
_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 0.05463113 0.19359405 0.21244099 1
C C1 1 0.55490707 0.69332630 0.59320931 1
C C2 1 0.05470288 0.76522207 0.91875932 1
C C3 1 1.05484150 0.21235523 0.59564353 1
C C4 1 0.55471595 0.64282968 0.36853078 1
C C5 1 0.55471552 0.91657716 0.98910027 1
C C6 1 0.55481377 0.33858735 0.68078380 1
C C7 1 0.55467984 0.27127356 0.90090242 1
C C8 1 0.05463254 0.39749511 -0.01319310 1
C C9 1 1.05484806 -0.15587297 0.66497360 1
C C10 1 0.05473038 0.41639878 0.36919166 1
C C11 1 0.55463505 0.96715489 0.21306002 1
| -154.398288 | 10 | 10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14736000
_cell_length_b 2.48614000
_cell_length_c 6.67679000
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.37869000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.49067989
_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 0.88859763 0.00000000 0.57837534 1.0
C C1 1 0.38832988 0.50000000 0.19760702 1.0
C C2 1 0.46022566 0.00000000 0.87205700 1.0
C C3 1 0.90735882 0.00000000 0.19517280 1.0
C C4 1 0.33783326 0.50000000 0.42228555 1.0
C C5 1 0.61167012 0.50000000 0.80239298 1.0
C C6 1 0.03359094 0.50000000 0.11003253 1.0
C C7 1 0.96640906 0.50000000 0.88996747 1.0
C C8 1 0.09264118 0.00000000 0.80482720 1.0
C C9 1 0.53977434 0.00000000 0.12794300 1.0
C C10 1 0.11140237 0.00000000 0.42162466 1.0
C C11 1 0.66216674 0.50000000 0.57771445 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.05463113,
0.19359405,
0.21244099
],
[
0.55490707,
0.6933263,
0.59320931
],
[
0.05470288,
0.76522207,
0.91875932
],
[
0.05484149999999999,
0.21235523,
0.59564353
],
[
0.55471595,
0.64282968,
0.36853078
],
[
0.55471552,
0.91657716,
0.98910027
],
[
0.55481377,
0.33858735,
0.6807838
],
[
0.55467984,
0.27127356,
0.90090242
],
[
0.05463254,
0.39749511,
0.9868069
],
[
0.05484806000000009,
0.84412703,
0.6649736
],
[
0.05473038,
0.41639878,
0.36919166
],
[
0.55463505,
0.96715489,
0.21306002
]
] | [
[
2.4861399802610196,
0,
0.000313285392136138
],
[
-0.0002037244668066611,
4.0658420640999315,
0.8182439965511182
],
[
0,
0,
6.67679
]
] | [
true,
true,
true
] |
C-76026-3583-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48347000
_cell_length_b 4.72100000
_cell_length_c 6.27236000
_cell_angle_alpha 100.46576000
_cell_angle_beta 101.42754000
_cell_angle_gamma 105.24693000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.38699713
_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 0.74472141 0.82524040 0.51570011 1
C C1 1 0.90046397 0.40858734 0.24657665 1
C C2 1 0.47178560 0.91484078 0.88296903 1
C C3 1 0.94714215 0.98112119 0.76557346 1
C C4 1 0.32567892 0.58081143 0.92566979 1
C C5 1 0.14087511 0.93128062 0.20467749 1
C C6 1 0.51084944 0.29621402 0.57538439 1
C C7 1 0.51956015 0.48714855 0.40305148 1
C C8 1 0.91008340 0.60107320 0.07478187 1
C C9 1 0.67545084 0.07057990 0.13326880 1
C C10 1 0.28041700 0.96606683 0.44542582 1
C C11 1 0.09405241 0.31544003 0.72288591 1
| -154.419223 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10965498
_cell_length_b 2.48347000
_cell_length_c 6.68587685
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.99844598
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 134.77399604
_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 0.15730503 0.00000000 0.69121565 1.0
C C1 1 0.23106984 0.50000000 0.42209219 1.0
C C2 1 0.29613930 0.50000000 0.05848457 1.0
C C3 1 0.20386070 0.00000000 0.94151543 1.0
C C4 1 0.48450436 0.50000000 0.10118533 1.0
C C5 1 0.94877361 0.50000000 0.38019304 1.0
C C6 1 0.45166036 0.00000000 0.75089993 1.0
C C7 1 0.26893016 0.00000000 0.57790781 1.0
C C8 1 0.04833964 0.50000000 0.24910007 1.0
C C9 1 0.34269497 0.50000000 0.30878435 1.0
C C10 1 0.05122639 0.50000000 0.61980696 1.0
C C11 1 0.51549564 0.50000000 0.89881467 1.0
C C12 1 0.65730503 0.50000000 0.69121565 1.0
C C13 1 0.73106984 0.00000000 0.42209219 1.0
C C14 1 0.79613930 0.00000000 0.05848457 1.0
C C15 1 0.70386070 0.50000000 0.94151543 1.0
C C16 1 0.98450436 0.00000000 0.10118533 1.0
C C17 1 0.44877361 0.00000000 0.38019304 1.0
C C18 1 0.95166036 0.50000000 0.75089993 1.0
C C19 1 0.76893016 0.50000000 0.57790781 1.0
C C20 1 0.54833964 0.00000000 0.24910007 1.0
C C21 1 0.84269497 0.00000000 0.30878435 1.0
C C22 1 0.55122639 0.00000000 0.61980696 1.0
C C23 1 0.01549564 0.00000000 0.89881467 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.74472141,
0.8252404,
0.51570011
],
[
0.90046397,
0.40858734,
0.24657665
],
[
0.4717856,
0.91484078,
0.88296903
],
[
0.94714215,
0.98112119,
0.76557346
],
[
0.32567892,
0.58081143,
0.92566979
],
[
0.14087511,
0.93128062,
0.20467749
],
[
0.51084944,
0.29621402,
0.57538439
],
[
0.51956015,
0.48714855,
0.40305148
],
[
0.9100834,
0.6010732,
0.07478187
],
[
0.67545084,
0.0705799,
0.1332688
],
[
0.280417,
0.96606683,
0.44542582
],
[
0.09405241,
0.31544003,
0.72288591
]
] | [
[
2.4342378265206914,
0,
-0.49204618160882146
],
[
-1.439979405083752,
4.413489732551832,
-0.8575597317937759
],
[
0,
0,
6.27236
]
] | [
true,
true,
true
] |
C-170904-2880-62 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56202000
_cell_length_b 4.16141000
_cell_length_c 5.99293000
_cell_angle_alpha 89.98500000
_cell_angle_beta 50.17606000
_cell_angle_gamma 89.97856000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.07185364
_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 0.92662509 0.74566651 0.57950496 1
C C1 1 0.92659366 0.07673486 0.57977040 1
C C2 1 0.31119946 0.57672718 0.32408116 1
C C3 1 0.49009193 0.22597019 -0.12935183 1
C C4 1 0.31085266 0.24565473 0.32431391 1
C C5 1 -0.50963180 0.59568951 0.87036628 1
C C6 1 0.74646005 0.09565010 0.03354034 1
C C7 1 0.74689375 0.72599591 1.03326137 1
| -154.271039 | 63 | 63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56202000
_cell_length_b 9.20533761
_cell_length_c 4.16141000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 98.14377150
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.50000000 0.43686339 0.58446966 1.0
C C1 1 0.50000000 0.43686339 0.91553034 1.0
C C2 1 0.50000000 0.56313661 0.41553034 1.0
C C3 1 0.50000000 0.29129178 0.06477335 1.0
C C4 1 0.50000000 0.56313661 0.08446966 1.0
C C5 1 0.50000000 0.29129178 0.43522665 1.0
C C6 1 0.50000000 0.70870822 0.93522665 1.0
C C7 1 0.50000000 0.70870822 0.56477335 1.0
C C8 1 0.00000000 0.93686339 0.58446966 1.0
C C9 1 0.00000000 0.93686339 0.91553034 1.0
C C10 1 0.00000000 0.06313661 0.41553034 1.0
C C11 1 0.00000000 0.79129178 0.06477335 1.0
C C12 1 0.00000000 0.06313661 0.08446966 1.0
C C13 1 0.00000000 0.79129178 0.43522665 1.0
C C14 1 0.00000000 0.20870822 0.93522665 1.0
C C15 1 0.00000000 0.20870822 0.56477335 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.92662509,
0.74566651,
0.57950496
],
[
0.92659366,
0.07673486,
0.5797704
],
[
0.31119946,
0.57672718,
0.32408116
],
[
0.49009193,
0.22597019,
0.8706481699999999
],
[
0.31085266,
0.24565473,
0.32431391
],
[
0.49036820000000003,
0.59568951,
0.87036628
],
[
0.74646005,
0.0956501,
0.03354034
],
[
0.74689375,
0.72599591,
0.03326136999999996
]
] | [
[
1.9676723480514444,
0,
1.640796151602543
],
[
0.0011190829562048791,
4.1614097069192875,
0.0010894545779364388
],
[
0,
0,
5.99293
]
] | [
true,
true,
true
] |
C-96665-6528-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51445000
_cell_length_b 4.18760000
_cell_length_c 4.18711000
_cell_angle_alpha 109.80096000
_cell_angle_beta 107.41989000
_cell_angle_gamma 107.43918000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.40864554
_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 0.62609605 0.41311346 0.46349207 1
C C1 1 0.62651300 0.02481263 0.85171695 1
C C2 1 0.25823815 0.04431983 0.09465096 1
C C3 1 0.25809980 0.65612005 0.48305889 1
C C4 1 0.77628646 0.36927286 0.80794912 1
C C5 1 1.10806934 0.69989598 0.13857911 1
| -154.234728 | 71 | 71 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51445000
_cell_length_b 4.11047160
_cell_length_c 6.85180697
_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 70.81736698
_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 0.18439682 0.80590011 1.0
C C1 1 0.50000000 0.18439682 0.19409989 1.0
C C2 1 0.50000000 0.81560318 0.80590011 1.0
C C3 1 0.50000000 0.81560318 0.19409989 1.0
C C4 1 0.50000000 0.33470504 0.00000000 1.0
C C5 1 0.50000000 0.66529496 0.00000000 1.0
C C6 1 0.00000000 0.68439682 0.30590011 1.0
C C7 1 0.00000000 0.68439682 0.69409989 1.0
C C8 1 0.00000000 0.31560319 0.30590011 1.0
C C9 1 0.00000000 0.31560319 0.69409989 1.0
C C10 1 0.00000000 0.83470504 0.50000000 1.0
C C11 1 0.00000000 0.16529496 0.50000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.62609605,
0.41311346,
0.46349207
],
[
0.626513,
0.02481263,
0.85171695
],
[
0.25823815,
0.04431983,
0.09465096
],
[
0.2580998,
0.65612005,
0.48305889
],
[
0.77628646,
0.36927286,
0.80794912
],
[
0.1080693399999999,
0.69989598,
0.13857911
]
] | [
[
2.3991284223727827,
0,
-0.7527560132360843
],
[
-1.7604128942628963,
3.524856555901614,
-1.418564930495022
],
[
0,
0,
4.18711
]
] | [
true,
true,
true
] |
C-184068-6075-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96495000
_cell_length_b 3.61320000
_cell_length_c 4.84416000
_cell_angle_alpha 74.80636000
_cell_angle_beta 71.64561000
_cell_angle_gamma 100.09478000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.61186120
_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 -0.10239503 0.33205106 0.38235600 1
C C1 1 0.39130020 0.76991990 0.88067499 1
C C2 1 0.20217351 0.98554224 0.07150779 1
C C3 1 0.70635073 -0.07156119 0.57238127 1
C C4 1 0.89706429 0.71297721 0.38164334 1
C C5 1 0.20212969 0.36675318 0.07073210 1
| -154.137624 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96495000
_cell_length_b 3.61320000
_cell_length_c 4.81781851
_cell_angle_alpha 68.19907498
_cell_angle_beta 72.61457082
_cell_angle_gamma 79.90522000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.61186120
_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 0.00354959 0.51735106 0.34418805 1.0
C C1 1 0.99556381 0.07948222 0.84586906 1.0
C C2 1 0.99726992 0.86385988 0.65503626 1.0
C C3 1 0.00443619 0.92051778 0.15413094 1.0
C C4 1 0.00273008 0.13614012 0.34496374 1.0
C C5 1 0.99645041 0.48264894 0.65581195 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.89760497,
0.33205106,
0.382356
],
[
0.3913002,
0.7699199,
0.88067499
],
[
0.20217351,
0.98554224,
0.07150779
],
[
0.70635073,
0.9284388100000001,
0.57238127
],
[
0.89706429,
0.71297721,
0.38164334
],
[
0.20212969,
0.36675318,
0.0707321
]
] | [
[
2.8141140444114363,
0,
0.9336437476609091
],
[
-0.9814292614265339,
3.3459359351003695,
0.9469548896435261
],
[
0,
0,
4.84416
]
] | [
true,
true,
true
] |
C-172949-8358-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26517000
_cell_length_b 3.28092000
_cell_length_c 3.63424000
_cell_angle_alpha 104.59729000
_cell_angle_beta 104.54293000
_cell_angle_gamma 80.79476000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.27409710
_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 0.23080363 0.77674863 0.58685293 1
C C1 1 0.17509832 0.04229210 -0.03128926 1
C C2 1 0.85871722 0.35984792 -0.03161521 1
C C3 1 0.59250921 0.41488948 0.58648062 1
C C4 1 0.44413550 0.98877708 0.35057283 1
C C5 1 0.80460321 0.62817130 0.35020218 1
| -154.206429 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98530275
_cell_length_b 4.24244020
_cell_length_c 3.63424000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.28851150
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.54905626
_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 0.10666593 0.31976615 0.88185995 1.0
C C1 1 0.50000000 0.65914176 0.50000000 1.0
C C2 1 0.00000000 0.84085824 0.50000000 1.0
C C3 1 0.10666593 0.68023385 0.88185995 1.0
C C4 1 0.89333407 0.31976615 0.11814005 1.0
C C5 1 0.89333407 0.68023385 0.11814005 1.0
C C6 1 0.60666593 0.81976615 0.88185995 1.0
C C7 1 0.00000000 0.15914176 0.50000000 1.0
C C8 1 0.50000000 0.34085824 0.50000000 1.0
C C9 1 0.60666593 0.18023385 0.88185995 1.0
C C10 1 0.39333407 0.81976615 0.11814005 1.0
C C11 1 0.39333407 0.18023385 0.11814005 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.23080363,
0.77674863,
0.58685293
],
[
0.17509832,
0.0422921,
0.96871074
],
[
0.85871722,
0.35984792,
0.96838479
],
[
0.59250921,
0.41488948,
0.58648062
],
[
0.4441355,
0.98877708,
0.35057283
],
[
0.80460321,
0.6281713,
0.35020218
]
] | [
[
3.1605531906081605,
0,
-0.8199016149737572
],
[
0.3277226145139539,
3.1580565568914456,
-0.8268692265473935
],
[
0,
0,
3.63424
]
] | [
true,
true,
true
] |
C-136235-2385-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79923000
_cell_length_b 4.82358000
_cell_length_c 5.03031000
_cell_angle_alpha 126.83590000
_cell_angle_beta 110.67204000
_cell_angle_gamma 98.85442000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.38824544
_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 0.11111070 0.64318119 0.49605617 1
C C1 1 0.14507190 0.37020029 0.53224113 1
C C2 1 0.49240842 0.02412836 -0.12223718 1
C C3 1 0.55093530 0.58370194 0.93685326 1
C C4 1 0.76488428 -0.01081483 0.15046652 1
C C5 1 0.70587860 0.42953345 1.09129919 1
| -154.135209 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79923000
_cell_length_b 3.63515911
_cell_length_c 4.81643119
_cell_angle_alpha 112.04919638
_cell_angle_beta 102.26825176
_cell_angle_gamma 85.56702414
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.38824544
_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 0.49888812 0.36350955 0.84541707 1.0
C C1 1 0.50111188 0.63649045 0.15458293 1.0
C C2 1 0.49929705 0.98256238 0.84617655 1.0
C C3 1 0.49986061 0.42298880 0.34569341 1.0
C C4 1 0.50070295 0.01743762 0.15382345 1.0
C C5 1 0.50013939 0.57701120 0.65430659 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.1111107,
0.64318119,
0.49605617
],
[
0.1450719,
0.37020029,
0.53224113
],
[
0.49240842,
0.02412836,
0.87776282
],
[
0.5509353,
0.58370194,
0.93685326
],
[
0.76488428,
0.98918517,
0.15046652
],
[
0.7058786,
0.42953345,
0.09129918999999997
]
] | [
[
2.619005531941879,
0,
-0.9881794455248684
],
[
-1.8846883667713172,
3.369277743352769,
-2.8918577531933587
],
[
0,
0,
5.03031
]
] | [
true,
true,
true
] |
C-176661-8591-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27037000
_cell_length_b 3.27391000
_cell_length_c 3.63431000
_cell_angle_alpha 75.41568000
_cell_angle_beta 75.43995000
_cell_angle_gamma 80.81259000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.25556509
_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 0.42253808 0.34655207 -0.11513351 1
C C1 1 0.47763514 1.08057363 0.26615476 1
C C2 1 0.21148593 0.13453207 0.64758102 1
C C3 1 1.06173607 0.70826925 0.88444204 1
C C4 1 0.84940756 0.49495597 0.64750877 1
C C5 1 0.79404133 0.76301020 0.26584073 1
| -154.202811 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98325441
_cell_length_b 4.24202649
_cell_length_c 3.63431000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.29392395
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.51117483
_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 0.39399000 0.31978805 0.11864274 1.0
C C1 1 0.50000000 0.15925030 0.50000000 1.0
C C2 1 0.60601000 0.31978805 0.88135726 1.0
C C3 1 0.39399000 0.68021195 0.11864274 1.0
C C4 1 0.10601000 0.18021195 0.88135726 1.0
C C5 1 0.00000000 0.34074970 0.50000000 1.0
C C6 1 0.89399000 0.81978805 0.11864274 1.0
C C7 1 0.00000000 0.65925030 0.50000000 1.0
C C8 1 0.10601000 0.81978805 0.88135726 1.0
C C9 1 0.89399000 0.18021195 0.11864274 1.0
C C10 1 0.60601000 0.68021195 0.88135726 1.0
C C11 1 0.50000000 0.84074970 0.50000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.42253808,
0.34655207,
0.8848664900000001
],
[
0.47763514,
0.08057362999999995,
0.26615476
],
[
0.21148593,
0.13453207,
0.64758102
],
[
0.06173607000000003,
0.70826925,
0.88444204
],
[
0.84940756,
0.49495597,
0.64750877
],
[
0.79404133,
0.7630102,
0.26584073
]
] | [
[
3.1653410630207834,
0,
0.8221532044907808
],
[
0.32594841354914744,
3.1516080256812717,
0.8243853299678429
],
[
0,
0,
3.63431
]
] | [
true,
true,
true
] |
C-130215-2506-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48750000
_cell_length_b 6.36557000
_cell_length_c 8.82704000
_cell_angle_alpha 70.04477000
_cell_angle_beta 73.76188000
_cell_angle_gamma 80.52952000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 125.76727695
_cell_formula_units_Z 22
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.35919143 0.79640121 0.46144296 1
C C1 1 0.21320118 0.98728405 0.03672607 1
C C2 1 0.75081896 0.84936822 0.54156459 1
C C3 1 0.37399335 0.56790217 1.06385681 1
C C4 1 0.48754495 0.47944729 0.66972158 1
C C5 1 0.35309500 0.27050681 0.80671028 1
C C6 1 0.77182964 0.23566177 0.35079160 1
C C7 1 1.08957991 0.85721216 0.21280850 1
C C8 1 0.65383887 0.09268628 0.53936545 1
C C9 1 0.46958362 0.54832541 0.50002400 1
C C10 1 0.38568336 0.17778931 0.26544312 1
C C11 1 0.06459199 0.11820125 0.62206619 1
C C12 1 0.82131983 0.93712875 0.95419771 1
C C13 1 0.64563490 0.48609933 0.33947709 1
C C14 1 0.59983189 0.68690322 0.71002866 1
C C15 1 0.13737771 0.24362779 -0.00219406 1
C C16 1 0.19022947 0.59993981 0.23831436 1
C C17 1 0.48119942 0.92567367 0.28577576 1
C C18 1 0.90312199 0.68348760 0.96900591 1
C C19 1 0.51767647 0.31437585 0.07558001 1
C C20 1 -0.08032858 0.13569208 0.78822170 1
C C21 1 1.01810554 0.68776076 0.79662823 1
| -154.144747 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48750000
_cell_length_b 6.36557000
_cell_length_c 8.47493218
_cell_angle_alpha 107.88881001
_cell_angle_beta 90.12977206
_cell_angle_gamma 99.47048000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 125.76727695
_cell_formula_units_Z 22
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.17936561 0.79640121 0.53855704 1.0
C C1 1 0.75007275 0.98728405 0.96327393 1.0
C C2 1 0.70761645 0.84936822 0.45843541 1.0
C C3 1 0.56214984 0.56790217 0.93614319 1.0
C C4 1 0.84273347 0.47944729 0.33027842 1.0
C C5 1 0.84019472 0.27050681 0.19328972 1.0
C C6 1 0.87737876 0.23566177 0.64920840 1.0
C C7 1 0.69761159 0.85721216 0.78719150 1.0
C C8 1 0.80679568 0.09268628 0.46063455 1.0
C C9 1 0.03039238 0.54832541 0.49997600 1.0
C C10 1 0.34887352 0.17778931 0.73455688 1.0
C C11 1 0.31334182 0.11820125 0.37793381 1.0
C C12 1 0.22448246 0.93712875 0.04580229 1.0
C C13 1 0.01488801 0.48609933 0.66052291 1.0
C C14 1 0.69013945 0.68690322 0.28997134 1.0
C C15 1 0.86481635 0.24362779 0.00219406 1.0
C C16 1 0.57145617 0.59993981 0.76168564 1.0
C C17 1 0.23302482 0.92567367 0.71422424 1.0
C C18 1 0.12787210 0.68348760 0.03099409 1.0
C C19 1 0.40674352 0.31437585 0.92441999 1.0
C C20 1 0.29210688 0.13569208 0.21177830 1.0
C C21 1 0.18526623 0.68776076 0.20337177 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 22 | [
[
0.35919143,
0.79640121,
0.46144296
],
[
0.21320118,
0.98728405,
0.03672607
],
[
0.75081896,
0.84936822,
0.54156459
],
[
0.37399335,
0.56790217,
0.0638568100000001
],
[
0.48754495,
0.47944729,
0.66972158
],
[
0.353095,
0.27050681,
0.80671028
],
[
0.77182964,
0.23566177,
0.3507916
],
[
0.0895799100000001,
0.85721216,
0.2128085
],
[
0.65383887,
0.09268628,
0.53936545
],
[
0.46958362,
0.54832541,
0.500024
],
[
0.38568336,
0.17778931,
0.26544312
],
[
0.06459199,
0.11820125,
0.62206619
],
[
0.82131983,
0.93712875,
0.95419771
],
[
0.6456349,
0.48609933,
0.33947709
],
[
0.59983189,
0.68690322,
0.71002866
],
[
0.13737771,
0.24362779,
0.99780594
],
[
0.19022947,
0.59993981,
0.23831436
],
[
0.48119942,
0.92567367,
0.28577576
],
[
0.90312199,
0.6834876,
0.96900591
],
[
0.51767647,
0.31437585,
0.07558001
],
[
0.91967142,
0.13569208,
0.7882217
],
[
0.018105540000000087,
0.68776076,
0.79662823
]
] | [
[
2.3882682891319464,
0,
0.6955794915944283
],
[
0.458174776255046,
5.965810457536297,
2.1724785117589045
],
[
0,
0,
8.82704
]
] | [
true,
true,
true
] |
C-90856-6520-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45644000
_cell_length_b 3.66482000
_cell_length_c 6.47116000
_cell_angle_alpha 73.56744000
_cell_angle_beta 79.06637000
_cell_angle_gamma 70.40821000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.35094611
_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 0.47732345 1.00910197 0.57212401 1
C C1 1 0.11143002 0.07541387 0.23803574 1
C C2 1 0.88466946 0.47469720 0.28905977 1
C C3 1 0.32581267 0.44750704 0.43435679 1
C C4 1 0.38013880 -0.03280173 0.80850316 1
C C5 1 0.83300296 -0.04459052 0.91497818 1
C C6 1 0.10276456 0.84729019 0.48484362 1
C C7 1 0.73497827 -0.08644541 0.15126213 1
| -154.2888 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90529436
_cell_length_b 2.45644000
_cell_length_c 6.47218257
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.50170410
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 104.70189579
_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 0.87062278 0.50000000 0.78956906 1.0
C C1 1 0.00451096 0.00000000 0.12365733 1.0
C C2 1 0.77935728 0.00000000 0.07263330 1.0
C C3 1 0.72064272 0.50000000 0.92736670 1.0
C C4 1 0.27338505 0.00000000 0.55318991 1.0
C C5 1 0.22661495 0.50000000 0.44681009 1.0
C C6 1 0.49548904 0.50000000 0.87634267 1.0
C C7 1 0.62937722 0.00000000 0.21043094 1.0
C C8 1 0.37062278 0.00000000 0.78956906 1.0
C C9 1 0.50451096 0.50000000 0.12365733 1.0
C C10 1 0.27935728 0.50000000 0.07263330 1.0
C C11 1 0.22064272 0.00000000 0.92736670 1.0
C C12 1 0.77338505 0.50000000 0.55318991 1.0
C C13 1 0.72661495 0.00000000 0.44681009 1.0
C C14 1 0.99548904 0.00000000 0.87634267 1.0
C C15 1 0.12937722 0.50000000 0.21043094 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.47732345,
0.009101969999999904,
0.57212401
],
[
0.11143002,
0.07541387,
0.23803574
],
[
0.88466946,
0.4746972,
0.28905977
],
[
0.32581267,
0.44750704,
0.43435679
],
[
0.3801388,
0.96719827,
0.80850316
],
[
0.83300296,
0.95540948,
0.91497818
],
[
0.10276456,
0.84729019,
0.48484362
],
[
0.73497827,
0.9135545899999999,
0.15126213
]
] | [
[
2.411849603541548,
0,
0.4659173354753802
],
[
1.0513208370290512,
3.354224864736807,
1.0367283572903208
],
[
0,
0,
6.47116
]
] | [
true,
true,
true
] |
C-96694-8817-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47870000
_cell_length_b 3.68916000
_cell_length_c 4.89450000
_cell_angle_alpha 92.88886000
_cell_angle_beta 120.43646000
_cell_angle_gamma 109.64421000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97492169
_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 0.02381537 0.12164145 0.42104222 1
C C1 1 0.45297926 0.56693841 0.62746946 1
C C2 1 0.57602764 0.96467056 0.55223853 1
C C3 1 0.06927261 0.20703992 0.92485863 1
C C4 1 0.62261522 1.05054248 1.05603047 1
C C5 1 0.19380980 0.60500227 0.84960389 1
| -154.31192 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94888970
_cell_length_b 2.47870000
_cell_length_c 4.21999628
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.77113732
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.94984791
_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 0.01745528 0.00000000 0.68250587 1.0
C C1 1 0.24010376 0.00000000 0.88893311 1.0
C C2 1 0.43896984 0.00000000 0.81370218 1.0
C C3 1 0.06103016 0.50000000 0.18629782 1.0
C C4 1 0.98254472 0.00000000 0.31749413 1.0
C C5 1 0.25989624 0.50000000 0.11106689 1.0
C C6 1 0.51745529 0.50000000 0.68250587 1.0
C C7 1 0.74010376 0.50000000 0.88893311 1.0
C C8 1 0.93896984 0.50000000 0.81370218 1.0
C C9 1 0.56103016 0.00000000 0.18629782 1.0
C C10 1 0.48254472 0.50000000 0.31749413 1.0
C C11 1 0.75989624 0.00000000 0.11106689 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.02381537,
0.12164145,
0.42104222
],
[
0.45297926,
0.56693841,
0.62746946
],
[
0.57602764,
0.96467056,
0.55223853
],
[
0.06927261,
0.20703992,
0.92485863
],
[
0.62261522,
0.050542480000000056,
0.056030470000000054
],
[
0.1938098,
0.60500227,
0.84960389
]
] | [
[
2.1371140252096557,
0,
-1.2556660914638826
],
[
-1.547688942456125,
3.343649326535506,
-0.18592908367896854
],
[
0,
0,
4.8945
]
] | [
true,
true,
true
] |
C-113036-345-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42468000
_cell_length_b 3.55777000
_cell_length_c 7.92468000
_cell_angle_alpha 80.20941000
_cell_angle_beta 111.39203000
_cell_angle_gamma 74.01210000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.32882837
_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 0.76517411 0.37771478 0.90081368 1
C C1 1 0.76519898 0.37775970 0.40075332 1
C C2 1 0.76509778 -0.12225928 0.15076233 1
C C3 1 0.09820911 0.54355175 0.81762070 1
C C4 1 0.76528123 0.87770209 0.65079375 1
C C5 1 0.09815100 1.04364948 0.06762401 1
C C6 1 0.09822043 0.54383233 0.31763493 1
C C7 1 0.09828287 0.04369965 0.56761928 1
| -154.391249 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20121977
_cell_length_b 2.42686086
_cell_length_c 2.87889829
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.28811257
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.17600750
_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 0.16651391 0.50000000 0.99982095 1.0
C C1 1 0.33348609 0.00000000 0.00017905 1.0
C C2 1 0.66651391 0.00000000 0.99982095 1.0
C C3 1 0.83348609 0.50000000 0.00017905 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.76517411,
0.37771478,
0.90081368
],
[
0.76519898,
0.3777597,
0.40075332
],
[
0.76509778,
0.87774072,
0.15076233
],
[
0.09820911,
0.54355175,
0.8176207
],
[
0.76528123,
0.87770209,
0.65079375
],
[
0.098151,
0.04364948000000002,
0.06762401
],
[
0.09822043,
0.54383233,
0.31763493
],
[
0.09828287,
0.04369965,
0.56761928
]
] | [
[
2.2576354592728416,
0,
-0.8843954067236585
],
[
1.289434225146328,
3.26022595844656,
0.6049904559515771
],
[
0,
0,
7.92468
]
] | [
true,
true,
true
] |
C-80195-4794-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43292000
_cell_length_b 6.41278000
_cell_length_c 5.74726000
_cell_angle_alpha 92.98528000
_cell_angle_beta 96.54717000
_cell_angle_gamma 101.02142000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.18835371
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.10091836 0.43578882 0.33283762 1
C C1 1 0.76653202 0.76865442 0.32906959 1
C C2 1 0.29472990 0.47669957 0.82769199 1
C C3 1 0.51724429 0.92124259 0.82749749 1
C C4 1 0.54527159 0.32453866 0.33436907 1
C C5 1 0.43480339 0.10276556 0.33500477 1
C C6 1 0.62814685 0.14314792 -0.17026439 1
C C7 1 0.18494263 0.25514502 -0.16921174 1
C C8 1 0.85041048 0.58770603 0.82673812 1
C C9 1 0.96035672 0.80936280 0.82553375 1
C C10 1 0.21020611 0.65724753 0.32846880 1
C C11 1 0.87745825 0.99055368 0.33219664 1
| -154.454383 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20679854
_cell_length_b 2.42689143
_cell_length_c 5.74726000
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.83762824
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.12820018
_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 0.05616279 0.00000000 0.74767490 1.0
C C1 1 0.94383721 0.00000000 0.25232510 1.0
C C2 1 0.10495804 0.50000000 0.25163760 1.0
C C3 1 0.89504196 0.50000000 0.74836240 1.0
C C4 1 0.55616279 0.50000000 0.74767490 1.0
C C5 1 0.44383721 0.50000000 0.25232510 1.0
C C6 1 0.60495804 0.00000000 0.25163760 1.0
C C7 1 0.39504196 0.00000000 0.74836240 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.1009183600000001,
0.43578882,
0.33283762
],
[
0.76653202,
0.76865442,
0.32906959
],
[
0.2947299,
0.47669957,
0.82769199
],
[
0.51724429,
0.92124259,
0.82749749
],
[
0.54527159,
0.32453866,
0.33436907
],
[
0.43480339,
0.10276556,
0.33500477
],
[
0.62814685,
0.14314792,
0.82973561
],
[
0.18494263,
0.25514502,
0.8307882600000001
],
[
0.85041048,
0.58770603,
0.82673812
],
[
0.96035672,
0.8093628,
0.82553375
],
[
0.21020611,
0.65724753,
0.3284688
],
[
0.87745825,
0.99055368,
0.33219664
]
] | [
[
2.417053279069816,
0,
-0.277404348447989
],
[
-1.2723472974273142,
6.2764114948535275,
-0.3339736971677729
],
[
0,
0,
5.74726
]
] | [
true,
true,
true
] |
C-184082-7687-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32115000
_cell_length_b 3.35912000
_cell_length_c 8.69665000
_cell_angle_alpha 81.51142000
_cell_angle_beta 110.94574000
_cell_angle_gamma 83.01965000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 88.00728898
_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 0.52233016 -0.18044425 -0.09737991 1
C C1 1 0.54805254 0.65381502 0.60189152 1
C C2 1 0.88077294 0.40946465 0.75556361 1
C C3 1 0.85215717 0.52118079 0.90236193 1
C C4 1 0.90200759 1.14619266 0.28968660 1
C C5 1 0.20061640 0.07805782 0.75567093 1
C C6 1 0.97159736 0.52698693 0.18752670 1
C C7 1 0.57868675 0.55468748 0.45199180 1
C C8 1 0.89374999 0.23426124 0.45203267 1
C C9 1 0.52322804 0.73770643 0.07508499 1
C C10 1 0.46116499 1.03240964 0.17668273 1
C C11 1 0.24503368 0.80493873 0.28962101 1
C C12 1 0.19627141 0.42961836 0.07508141 1
C C13 1 0.22113688 -0.01745318 0.60197940 1
| -154.180489 | 5 | 5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35912000
_cell_length_b 15.89520178
_cell_length_c 3.32115000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.98035000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C28
_cell_volume 176.01473534
_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 0.35068344 0.82976081 0.83495741 1.0
C C1 1 0.66678845 0.67939653 0.16140836 1.0
C C2 1 0.83430278 0.75623257 0.34045667 1.0
C C3 1 0.64931656 0.82976081 0.16504259 1.0
C C4 1 0.33051327 0.52329407 0.82756833 1.0
C C5 1 0.16569722 0.75623257 0.65954333 1.0
C C6 1 0.00000000 0.47221412 0.00000000 1.0
C C7 1 0.84086586 0.60444666 0.34194230 1.0
C C8 1 0.15913414 0.60444666 0.65805770 1.0
C C9 1 0.84630031 0.41599326 0.66339039 1.0
C C10 1 0.50000000 0.46679213 0.50000000 1.0
C C11 1 0.66948673 0.52329407 0.17243167 1.0
C C12 1 0.15369969 0.41599326 0.33660961 1.0
C C13 1 0.33321155 0.67939653 0.83859164 1.0
C C14 1 0.85068344 0.32976081 0.83495741 1.0
C C15 1 0.16678845 0.17939653 0.16140836 1.0
C C16 1 0.33430278 0.25623257 0.34045667 1.0
C C17 1 0.14931656 0.32976081 0.16504259 1.0
C C18 1 0.83051327 0.02329407 0.82756833 1.0
C C19 1 0.66569722 0.25623257 0.65954333 1.0
C C20 1 0.50000000 0.97221412 0.00000000 1.0
C C21 1 0.34086586 0.10444666 0.34194230 1.0
C C22 1 0.65913414 0.10444666 0.65805770 1.0
C C23 1 0.34630031 0.91599326 0.66339039 1.0
C C24 1 0.00000000 0.96679213 0.50000000 1.0
C C25 1 0.16948673 0.02329407 0.17243167 1.0
C C26 1 0.65369969 0.91599326 0.33660961 1.0
C C27 1 0.83321155 0.17939653 0.83859164 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.52233016,
0.81955575,
0.90262009
],
[
0.54805254,
0.65381502,
0.60189152
],
[
0.88077294,
0.40946465,
0.75556361
],
[
0.85215717,
0.52118079,
0.90236193
],
[
0.90200759,
0.14619266000000009,
0.2896866
],
[
0.2006164,
0.07805782,
0.75567093
],
[
0.97159736,
0.52698693,
0.1875267
],
[
0.57868675,
0.55468748,
0.4519918
],
[
0.89374999,
0.23426124,
0.45203267
],
[
0.52322804,
0.73770643,
0.07508499
],
[
0.46116499,
0.03240964000000002,
0.17668273
],
[
0.24503368,
0.80493873,
0.28962101
],
[
0.19627141,
0.42961836,
0.07508141
],
[
0.22113688,
0.98254682,
0.6019794
]
] | [
[
3.101686375019283,
0,
-1.1872569029151767
],
[
0.6269145096869337,
3.262637087158117,
0.4958473650675072
],
[
0,
0,
8.69665
]
] | [
true,
true,
true
] |
C-189713-5516-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41031000
_cell_length_b 3.81654000
_cell_length_c 4.04338000
_cell_angle_alpha 104.33446000
_cell_angle_beta 99.76917000
_cell_angle_gamma 60.05111000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.11347235
_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 0.49003388 0.11945918 0.72132879 1
C C1 1 0.08618973 0.33307552 0.52903092 1
C C2 1 0.92888962 0.17516339 0.22104982 1
C C3 1 0.52565210 0.38895576 1.02843654 1
C C4 1 0.14342657 0.77156613 1.02894947 1
C C5 1 0.87168169 0.73656773 0.72123556 1
| -154.116229 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41031000
_cell_length_b 3.63327983
_cell_length_c 4.04338000
_cell_angle_alpha 95.78543517
_cell_angle_beta 99.76917000
_cell_angle_gamma 114.47041317
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.11347235
_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 0.34744260 0.86525171 0.34644613 1.0
C C1 1 0.15721479 0.07886805 0.15414825 1.0
C C2 1 0.84278521 0.92113195 0.84585175 1.0
C C3 1 0.65255740 0.13474829 0.65355387 1.0
C C4 1 0.65294224 0.51735866 0.65406680 1.0
C C5 1 0.34705776 0.48264134 0.34593320 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.49003388,
0.11945918,
0.72132879
],
[
0.08618973,
0.33307552,
0.52903092
],
[
0.92888962,
0.17516339,
0.22104982
],
[
0.5256521,
0.38895576,
0.028436539999999955
],
[
0.14342657,
0.77156613,
0.02894946999999992
],
[
0.87168169,
0.73656773,
0.72123556
]
] | [
[
3.3608582644385665,
0,
-0.5786588135118877
],
[
1.770665787487161,
3.2462090784864626,
-0.944905740999885
],
[
0,
0,
4.04338
]
] | [
true,
true,
true
] |
C-40112-2876-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43001000
_cell_length_b 2.43001000
_cell_length_c 8.48015000
_cell_angle_alpha 99.13821000
_cell_angle_beta 82.13329000
_cell_angle_gamma 120.01718000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.71161060
_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 0.46281130 -0.32176047 0.21980540 1
C C1 1 1.33977674 0.79137213 0.55317954 1
C C2 1 0.67267211 0.45806981 0.55378565 1
C C3 1 0.55927686 0.53524371 0.89333243 1
C C4 1 0.12942938 0.01145367 0.21993855 1
C C5 1 -0.10733029 0.20184504 0.89317843 1
| -154.45524 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20817215
_cell_length_b 2.43001000
_cell_length_c 8.44230277
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.30394119
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.42504972
_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 0.49562283 0.50000000 0.78019460 1.0
C C1 1 0.38550206 0.50000000 0.44682046 1.0
C C2 1 0.71854784 0.50000000 0.44621435 1.0
C C3 1 0.58736140 0.50000000 0.10666757 1.0
C C4 1 0.66216332 0.00000000 0.78006145 1.0
C C5 1 0.42073907 0.00000000 0.10682157 1.0
C C6 1 0.99562283 0.00000000 0.78019460 1.0
C C7 1 0.88550206 0.00000000 0.44682046 1.0
C C8 1 0.21854784 0.00000000 0.44621435 1.0
C C9 1 0.08736140 0.00000000 0.10666757 1.0
C C10 1 0.16216332 0.50000000 0.78006145 1.0
C C11 1 0.92073907 0.50000000 0.10682157 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.4628113,
0.6782395299999999,
0.2198054
],
[
0.33977674,
0.79137213,
0.55317954
],
[
0.67267211,
0.45806981,
0.55378565
],
[
0.55927686,
0.53524371,
0.89333243
],
[
0.12942938,
0.01145367,
0.21993855
],
[
0.8926697100000001,
0.20184504,
0.89317843
]
] | [
[
2.4071415503267097,
0,
0.33259307989001263
],
[
-1.1738617129709,
2.09238108195025,
-0.3859257529858889
],
[
0,
0,
8.48015
]
] | [
true,
true,
true
] |
C-130507-2037-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48112000
_cell_length_b 3.68740000
_cell_length_c 4.22065000
_cell_angle_alpha 74.98803000
_cell_angle_beta 90.01506000
_cell_angle_gamma 109.65368000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.96311770
_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 0.20574971 0.69052107 0.40246094 1
C C1 1 0.88187191 1.04667725 0.70026934 1
C C2 1 1.00679229 0.29372679 0.32611478 1
C C3 1 0.42848120 0.13670119 0.19558304 1
C C4 1 0.68538602 0.64962235 0.62434939 1
C C5 1 0.46025418 0.20333715 0.83100232 1
| -154.310501 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94516452
_cell_length_b 2.48112000
_cell_length_c 4.22065000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.95904933
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.92623899
_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 0.23973248 0.50000000 0.88905578 1.0
C C1 1 0.56165440 0.50000000 0.18686417 1.0
C C2 1 0.43834560 0.50000000 0.81313583 1.0
C C3 1 0.51664242 0.00000000 0.68217787 1.0
C C4 1 0.26026752 0.00000000 0.11094422 1.0
C C5 1 0.48335758 0.00000000 0.31782213 1.0
C C6 1 0.73973248 0.00000000 0.88905578 1.0
C C7 1 0.06165440 0.00000000 0.18686417 1.0
C C8 1 0.93834560 0.00000000 0.81313583 1.0
C C9 1 0.01664242 0.50000000 0.68217787 1.0
C C10 1 0.76026752 0.50000000 0.11094422 1.0
C C11 1 0.98335758 0.50000000 0.31782213 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.20574971,
0.69052107,
0.40246094
],
[
0.88187191,
0.04667724999999989,
0.70026934
],
[
0.006792289999999923,
0.29372679,
0.32611478
],
[
0.4284812,
0.13670119,
0.19558304
],
[
0.68538602,
0.64962235,
0.62434939
],
[
0.46025418,
0.20333715,
0.83100232
]
] | [
[
2.481119914291785,
0,
-0.0006521539123352445
],
[
-1.2399470937565837,
3.3387435202666507,
0.9551134333481306
],
[
0,
0,
4.22065
]
] | [
true,
true,
true
] |
C-145343-7716-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05456000
_cell_length_b 4.84944000
_cell_length_c 4.64551000
_cell_angle_alpha 58.88267000
_cell_angle_beta 74.97776000
_cell_angle_gamma 90.52130000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.04072848
_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 0.21924266 0.16465215 0.74130468 1
C C1 1 1.05312092 0.33095469 0.90858487 1
C C2 1 -0.28296390 0.16486574 0.24080820 1
C C3 1 0.55502548 0.33075811 0.40894003 1
C C4 1 0.71704252 0.66486084 0.24081383 1
C C5 1 1.05312827 0.83095112 0.90858977 1
C C6 1 0.55503693 0.83075170 0.40894873 1
C C7 1 0.21924212 0.66464775 0.74130708 1
| -154.411061 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42570200
_cell_length_b 2.42570200
_cell_length_c 8.25350829
_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 42.05756425
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.16619531 1.0
C C1 1 0.66666667 0.33333333 0.16713802 1.0
C C2 1 0.66666667 0.33333333 0.49952865 1.0
C C3 1 0.33333333 0.66666667 0.50047135 1.0
C C4 1 0.33333333 0.66666667 0.83286198 1.0
C C5 1 0.00000000 0.00000000 0.83380469 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.21924266,
0.16465215,
0.74130468
],
[
0.053120920000000016,
0.33095469,
0.90858487
],
[
0.7170361000000001,
0.16486574,
0.2408082
],
[
0.55502548,
0.33075811,
0.40894003
],
[
0.71704252,
0.66486084,
0.24081383
],
[
0.05312826999999998,
0.83095112,
0.90858977
],
[
0.55503693,
0.8307517,
0.40894873
],
[
0.21924212,
0.66464775,
0.74130708
]
] | [
[
2.9501712978413988,
0,
0.7917235041305759
],
[
-0.7182472157959661,
4.089056763569752,
2.506153234522145
],
[
0,
0,
4.64551
]
] | [
true,
true,
true
] |
C-142771-2182-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47951000
_cell_length_b 2.47965000
_cell_length_c 8.30017000
_cell_angle_alpha 98.56240000
_cell_angle_beta 81.43147000
_cell_angle_gamma 120.02108000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.52747435
_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 0.31448185 -0.08483739 0.85619234 1
C C1 1 0.66929154 0.56061334 0.79325526 1
C C2 1 0.14651422 0.08240267 0.35915322 1
C C3 1 0.50117610 0.72773575 0.29621901 1
C C4 1 -0.26940072 0.49905697 0.60752325 1
C C5 1 1.08513873 0.14454878 0.54501847 1
C C6 1 0.56308419 0.66532954 0.10783431 1
C C7 1 0.25131138 0.97733074 0.04445395 1
| -154.528532 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47914995
_cell_length_b 2.47914995
_cell_length_c 24.52958489
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 130.56489473
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.66666667 0.33333333 0.42704676 1.0
C C1 1 0.33333333 0.66666667 0.40606774 1.0
C C2 1 0.00000000 0.00000000 0.26059893 1.0
C C3 1 0.66666667 0.33333333 0.23961990 1.0
C C4 1 0.33333333 0.66666667 0.34415707 1.0
C C5 1 0.00000000 0.00000000 0.32250960 1.0
C C6 1 0.66666667 0.33333333 0.17759409 1.0
C C7 1 0.00000000 0.00000000 0.15573925 1.0
C C8 1 0.33333333 0.66666667 0.76038010 1.0
C C9 1 0.00000000 0.00000000 0.73940107 1.0
C C10 1 0.66666667 0.33333333 0.59393226 1.0
C C11 1 0.33333333 0.66666667 0.57295324 1.0
C C12 1 0.00000000 0.00000000 0.67749040 1.0
C C13 1 0.66666667 0.33333333 0.65584293 1.0
C C14 1 0.33333333 0.66666667 0.51092742 1.0
C C15 1 0.66666667 0.33333333 0.48907258 1.0
C C16 1 0.00000000 0.00000000 0.09371343 1.0
C C17 1 0.66666667 0.33333333 0.07273440 1.0
C C18 1 0.33333333 0.66666667 0.92726560 1.0
C C19 1 0.00000000 0.00000000 0.90628657 1.0
C C20 1 0.66666667 0.33333333 0.01082373 1.0
C C21 1 0.33333333 0.66666667 0.98917627 1.0
C C22 1 0.00000000 0.00000000 0.84426075 1.0
C C23 1 0.33333333 0.66666667 0.82240591 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.31448185,
0.91516261,
0.85619234
],
[
0.66929154,
0.56061334,
0.79325526
],
[
0.14651422,
0.08240267,
0.35915322
],
[
0.5011761,
0.72773575,
0.29621901
],
[
0.7305992800000001,
0.49905697,
0.60752325
],
[
0.08513872999999994,
0.14454878,
0.54501847
],
[
0.56308419,
0.66532954,
0.10783431
],
[
0.25131138,
0.97733074,
0.04445395
]
] | [
[
2.4518346142787437,
0,
0.36942775251001836
],
[
-1.1989918105548114,
2.138874529835402,
-0.36918627594194725
],
[
0,
0,
8.30017
]
] | [
true,
true,
true
] |
C-136239-2356-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42570000
_cell_length_b 4.21363000
_cell_length_c 4.21520000
_cell_angle_alpha 89.78669000
_cell_angle_beta 90.02733000
_cell_angle_gamma 89.98456000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.08326379
_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 0.38335273 0.16058665 0.49100356 1
C C1 1 0.38365195 0.50873770 0.55230600 1
C C2 1 0.38308853 0.10043785 0.14341622 1
C C3 1 0.88304957 0.07155516 0.98759391 1
C C4 1 -0.11658859 1.01224583 0.64016463 1
C C5 1 0.88372861 0.66419561 0.58003848 1
| -154.31059 | 63 | 63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94897805
_cell_length_b 5.97116720
_cell_length_c 2.42570000
_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 86.16654654
_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 0.57458053 0.00000000 0.25000000 1.0
C C1 1 0.71800484 0.20472674 0.25000000 1.0
C C2 1 0.71800484 0.79527326 0.25000000 1.0
C C3 1 0.28199516 0.20472674 0.75000000 1.0
C C4 1 0.42541947 0.00000000 0.75000000 1.0
C C5 1 0.78199516 0.29527326 0.75000000 1.0
C C6 1 0.07458053 0.50000000 0.25000000 1.0
C C7 1 0.21800484 0.70472674 0.25000000 1.0
C C8 1 0.21800484 0.29527326 0.25000000 1.0
C C9 1 0.78199516 0.70472674 0.75000000 1.0
C C10 1 0.92541947 0.50000000 0.75000000 1.0
C C11 1 0.28199516 0.79527326 0.75000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.38335273,
0.16058665,
0.49100356
],
[
0.38365195,
0.5087377,
0.552306
],
[
0.38308853,
0.10043785,
0.14341622
],
[
0.88304957,
0.07155516,
0.98759391
],
[
0.88341141,
0.012245829999999902,
0.64016463
],
[
0.88372861,
0.66419561,
0.58003848
]
] | [
[
2.425699724043211,
0,
-0.001157055180144987
],
[
0.0011429669714162175,
4.213600643622121,
0.015687147406379047
],
[
0,
0,
4.2152
]
] | [
true,
true,
true
] |
C-142785-5183-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58466000
_cell_length_b 4.82485000
_cell_length_c 7.13160000
_cell_angle_alpha 67.31283000
_cell_angle_beta 71.69675000
_cell_angle_gamma 106.25090000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.26139423
_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 0.23027003 0.18040929 0.03716503 1
C C1 1 0.72455551 0.02606849 0.26753600 1
C C2 1 0.19334739 1.06065164 0.87691075 1
C C3 1 0.91820503 0.20939329 0.72685563 1
C C4 1 1.15222542 0.56144882 0.68800183 1
C C5 1 0.17979189 0.88832526 0.24130567 1
C C6 1 0.71215643 0.52311633 0.90374114 1
C C7 1 0.05779811 0.12163061 0.53885404 1
C C8 1 0.11631833 0.60696097 0.19075825 1
C C9 1 0.74927044 1.23296402 0.38573693 1
C C10 1 0.75849240 0.73336764 0.66978436 1
C C11 1 0.80541154 0.68546973 0.03602687 1
| -154.089751 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58466000
_cell_length_b 4.79374583
_cell_length_c 5.97655824
_cell_angle_alpha 97.86358741
_cell_angle_beta 99.68260930
_cell_angle_gamma 104.92257246
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.26139423
_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 0.04986074 0.78242568 0.96283497 1.0
C C1 1 0.69848702 0.70639551 0.73246400 1.0
C C2 1 0.13269575 0.06243761 0.12308925 1.0
C C3 1 0.70881174 0.06375108 0.27314437 1.0
C C4 1 0.59077660 0.75054935 0.31199817 1.0
C C5 1 0.29146663 0.87036907 0.75869433 1.0
C C6 1 0.18904010 0.57314253 0.09625886 1.0
C C7 1 0.93616750 0.33951535 0.46114596 1.0
C C8 1 0.50935736 0.20228078 0.80924175 1.0
C C9 1 0.51630642 0.38129905 0.61426307 1.0
C C10 1 0.02512476 0.59684800 0.33021564 1.0
C C11 1 0.11994181 0.27850340 0.96397313 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.23027003,
0.18040929,
0.03716503
],
[
0.72455551,
0.02606849,
0.267536
],
[
0.19334739,
0.060651639999999896,
0.87691075
],
[
0.91820503,
0.20939329,
0.72685563
],
[
0.15222541999999994,
0.56144882,
0.68800183
],
[
0.17979189,
0.88832526,
0.24130567
],
[
0.71215643,
0.52311633,
0.90374114
],
[
0.05779811,
0.12163061,
0.53885404
],
[
0.11631833,
0.60696097,
0.19075825
],
[
0.74927044,
0.23296402000000005,
0.38573693
],
[
0.7584924,
0.73336764,
0.66978436
],
[
0.80541154,
0.68546973,
0.03602687
]
] | [
[
2.453896016601175,
0,
0.8117029353826962
],
[
-2.0377208007571954,
3.9577476319798066,
1.8609420039914413
],
[
0,
0,
7.1316
]
] | [
true,
true,
true
] |
C-141049-5998-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11432000
_cell_length_b 4.35939000
_cell_length_c 5.88610000
_cell_angle_alpha 93.38006000
_cell_angle_beta 99.80143000
_cell_angle_gamma 111.83463000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.44120712
_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 -0.10411365 0.91262821 0.70709192 1
C C1 1 0.29621290 0.74373164 0.28579834 1
C C2 1 0.90812259 0.74065910 -0.10791256 1
C C3 1 0.27555577 0.91141188 0.08848519 1
C C4 1 0.57774163 0.41172709 0.89311299 1
C C5 1 0.97173753 0.24603942 0.47483400 1
C C6 1 0.64774044 0.91781052 0.47393222 1
C C7 1 0.21942031 0.24090505 0.70825562 1
C C8 1 0.96581594 0.41410110 0.28653513 1
C C9 1 0.60298735 0.24200279 0.08904885 1
| -154.128637 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11432000
_cell_length_b 4.31326524
_cell_length_c 5.88610000
_cell_angle_alpha 79.48434979
_cell_angle_beta 80.19857000
_cell_angle_gamma 69.74940566
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.44120712
_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 0.87121998 0.66670560 0.61612896 1.0
C C1 1 0.30199687 0.83560218 0.19483538 1.0
C C2 1 0.68701464 0.83867472 0.80112448 1.0
C C3 1 0.49033423 0.66792194 0.99752223 1.0
C C4 1 0.69800313 0.16439782 0.80516462 1.0
C C5 1 0.12878002 0.33329440 0.38387104 1.0
C C6 1 0.12454820 0.66152330 0.38296926 1.0
C C7 1 0.87545180 0.33847670 0.61703074 1.0
C C8 1 0.31298536 0.16132528 0.19887552 1.0
C C9 1 0.50966577 0.33207806 0.00247777 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.89588635,
0.91262821,
0.70709192
],
[
0.2962129,
0.74373164,
0.28579834
],
[
0.90812259,
0.7406591,
0.89208744
],
[
0.27555577,
0.91141188,
0.08848519
],
[
0.57774163,
0.41172709,
0.89311299
],
[
0.97173753,
0.24603942,
0.474834
],
[
0.64774044,
0.91781052,
0.47393222
],
[
0.21942031,
0.24090505,
0.70825562
],
[
0.96581594,
0.4141011,
0.28653513
],
[
0.60298735,
0.24200279,
0.08904885
]
] | [
[
3.068862295431327,
0,
-0.530163440912297
],
[
-1.6898027418631092,
4.010334893069493,
-0.2570251176854434
],
[
0,
0,
5.8861
]
] | [
true,
true,
true
] |
C-41278-5784-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48125000
_cell_length_b 3.68929000
_cell_length_c 4.84195000
_cell_angle_alpha 111.54256000
_cell_angle_beta 104.80574000
_cell_angle_gamma 109.67007000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99579739
_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 0.16667091 1.00756250 0.09401903 1
C C1 1 0.41696621 0.13677588 0.46683187 1
C C2 1 1.12614666 0.42445310 0.59760227 1
C C3 1 0.45744091 0.71969144 -0.03719104 1
C C4 1 0.14220746 0.66316890 0.39093896 1
C C5 1 0.44128695 0.48052878 0.16917901 1
| -154.310554 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94801450
_cell_length_b 2.48125000
_cell_length_c 4.21788767
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.73164826
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.99161219
_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 0.56125877 0.00000000 0.18640642 1.0
C C1 1 0.43874123 0.00000000 0.81359358 1.0
C C2 1 0.51791245 0.50000000 0.68282318 1.0
C C3 1 0.48208755 0.50000000 0.31717682 1.0
C C4 1 0.24060200 0.00000000 0.88948649 1.0
C C5 1 0.25939800 0.50000000 0.11051351 1.0
C C6 1 0.06125877 0.50000000 0.18640642 1.0
C C7 1 0.93874123 0.50000000 0.81359358 1.0
C C8 1 0.01791245 0.00000000 0.68282318 1.0
C C9 1 0.98208755 0.00000000 0.31717682 1.0
C C10 1 0.74060200 0.50000000 0.88948649 1.0
C C11 1 0.75939800 0.00000000 0.11051351 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.16667091,
0.0075624999999999165,
0.09401903
],
[
0.41696621,
0.13677588,
0.46683187
],
[
0.12614666000000008,
0.4244531,
0.59760227
],
[
0.45744091,
0.71969144,
0.96280896
],
[
0.14220746,
0.6631689,
0.39093896
],
[
0.44128695,
0.48052878,
0.16917901
]
] | [
[
2.398867023165769,
0,
-0.634065113113632
],
[
-1.642541742560144,
3.012932616009146,
-1.354678699705495
],
[
0,
0,
4.84195
]
] | [
true,
true,
true
] |
C-90839-8747-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43107000
_cell_length_b 2.60782000
_cell_length_c 9.07777000
_cell_angle_alpha 110.25683000
_cell_angle_beta 100.55692000
_cell_angle_gamma 84.59014000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.04805420
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.08653311 0.24961260 0.45803593 1
C C1 1 0.43054752 0.30535730 0.12543762 1
C C2 1 0.17236013 0.53028143 0.62408674 1
C C3 1 0.71317577 0.67469790 0.70450085 1
C C4 1 0.54326996 1.12079316 0.37670257 1
C C5 1 0.45974165 -0.10456607 0.20322727 1
C C6 1 0.34344907 0.08094983 0.95180073 1
C C7 1 -0.20061591 0.95415366 0.87059479 1
| -154.109354 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43107000
_cell_length_b 2.60782000
_cell_length_c 8.47543313
_cell_angle_alpha 92.06884556
_cell_angle_beta 96.86979379
_cell_angle_gamma 95.40986000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.04805420
_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 0.34985394 0.14599110 0.20627943 1.0
C C1 1 0.02646666 0.75764809 0.53887774 1.0
C C2 1 0.26963015 0.03137308 0.04022862 1.0
C C3 1 0.73036985 0.96862692 0.95977138 1.0
C C4 1 0.88792415 0.19347718 0.28761279 1.0
C C5 1 0.97353334 0.24235191 0.46112226 1.0
C C6 1 0.11207585 0.80652282 0.71238721 1.0
C C7 1 0.65014606 0.85400890 0.79372057 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.08653310999999997,
0.2496126,
0.45803593
],
[
0.43054752,
0.3053573,
0.12543762
],
[
0.17236013,
0.53028143,
0.62408674
],
[
0.71317577,
0.6746979,
0.70450085
],
[
0.54326996,
0.12079316000000007,
0.37670257
],
[
0.45974165,
0.89543393,
0.20322727
],
[
0.34344907,
0.08094983,
0.95180073
],
[
0.79938409,
0.95415366,
0.87059479
]
] | [
[
2.3899202069647116,
0,
-0.44540178405766323
],
[
0.0818265566246867,
2.4451577467113945,
-0.9029026308125367
],
[
0,
0,
9.07777
]
] | [
true,
true,
true
] |
C-28242-4049-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46617000
_cell_length_b 3.38587000
_cell_length_c 5.25753000
_cell_angle_alpha 91.21669000
_cell_angle_beta 89.98944000
_cell_angle_gamma 68.68133000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.88634494
_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 0.48154497 0.40689928 0.63746968 1
C C1 1 0.92982370 0.51908845 0.03796327 1
C C2 1 0.88877396 0.59347124 0.31281212 1
C C3 1 0.29722649 0.77614457 0.43727519 1
C C4 1 1.07202170 0.22505799 0.51164261 1
C C5 1 0.45033457 0.47720637 -0.08777406 1
| -154.163474 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30837032
_cell_length_b 2.46617000
_cell_length_c 5.25753000
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.31020403
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.77270979
_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 0.29690047 0.00000000 0.83767122 1.0
C C1 1 0.24080589 0.50000000 0.43717763 1.0
C C2 1 0.20309953 0.50000000 0.16232878 1.0
C C3 1 0.11227783 0.00000000 0.03786571 1.0
C C4 1 0.38772217 0.50000000 0.96213429 1.0
C C5 1 0.25919411 0.00000000 0.56282237 1.0
C C6 1 0.79690047 0.50000000 0.83767122 1.0
C C7 1 0.74080589 0.00000000 0.43717763 1.0
C C8 1 0.70309953 0.00000000 0.16232878 1.0
C C9 1 0.61227783 0.50000000 0.03786571 1.0
C C10 1 0.88772217 0.00000000 0.96213429 1.0
C C11 1 0.75919411 0.50000000 0.56282237 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.48154497,
0.40689928,
0.63746968
],
[
0.9298237,
0.51908845,
0.03796327
],
[
0.88877396,
0.59347124,
0.31281212
],
[
0.29722649,
0.77614457,
0.43727519
],
[
0.07202170000000008,
0.22505799,
0.51164261
],
[
0.45033457,
0.47720637,
0.91222594
]
] | [
[
2.4661699581133543,
0,
0.0004545318219576926
],
[
1.2309625809532705,
3.153359792230841,
-0.07189438041134771
],
[
0,
0,
5.25753
]
] | [
true,
true,
true
] |
C-76036-7014-60 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43082000
_cell_length_b 3.15654000
_cell_length_c 8.87710000
_cell_angle_alpha 112.07397000
_cell_angle_beta 89.71632000
_cell_angle_gamma 113.05548000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.26572424
_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 0.02438410 0.57601672 0.78589041 1
C C1 1 0.36054003 0.24713424 0.11879615 1
C C2 1 0.27378920 1.07418733 0.53601747 1
C C3 1 0.61020548 0.74730947 0.86891870 1
C C4 1 0.10956762 0.74508871 0.36889567 1
C C5 1 0.85783714 0.24257293 0.61916220 1
C C6 1 0.52487208 0.57613465 0.28559899 1
C C7 1 0.77667814 0.07918055 0.03549751 1
| -154.452441 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42925300
_cell_length_b 2.42925300
_cell_length_c 8.41110583
_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 42.98621664
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33333333 0.66666667 0.00053263 1.0
C C1 1 0.66666667 0.33333333 0.99946737 1.0
C C2 1 0.00000000 0.00000000 0.33386596 1.0
C C3 1 0.33333333 0.66666667 0.33280071 1.0
C C4 1 0.66666667 0.33333333 0.66719929 1.0
C C5 1 0.00000000 0.00000000 0.66613404 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.0243841,
0.57601672,
0.78589041
],
[
0.36054003,
0.24713424,
0.11879615
],
[
0.2737892,
0.07418733,
0.53601747
],
[
0.61020548,
0.74730947,
0.8689187
],
[
0.10956762,
0.74508871,
0.36889567
],
[
0.85783714,
0.24257293,
0.6191622
],
[
0.52487208,
0.57613465,
0.28559899
],
[
0.77667814,
0.07918055,
0.03549751
]
] | [
[
2.4307902056380244,
0,
0.012035305324459357
],
[
-1.2303132463051467,
2.6538487501218175,
-1.1862381291473312
],
[
0,
0,
8.8771
]
] | [
true,
true,
true
] |
C-152565-20-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45432000
_cell_length_b 4.58833000
_cell_length_c 7.75518000
_cell_angle_alpha 70.81458000
_cell_angle_beta 87.78984000
_cell_angle_gamma 75.95805000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 79.93686844
_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 1.20604958 0.13564485 0.83756913 1
C C1 1 0.69214059 0.04215613 0.42149895 1
C C2 1 0.30447726 0.67890831 0.67522499 1
C C3 1 0.48482125 0.46096224 0.56367728 1
C C4 1 0.36999659 0.82386849 0.00985331 1
C C5 1 0.67804022 0.14031971 0.71405666 1
C C6 1 0.18669053 0.46169078 0.85942429 1
C C7 1 0.73180558 0.88805102 0.62508626 1
C C8 1 0.97617030 0.50090682 0.44225449 1
C C9 1 0.11771481 0.29324398 0.16249965 1
C C10 1 0.82695224 0.82633969 0.30419499 1
C C11 1 0.29308342 0.93242936 0.18032849 1
C C12 1 1.00557057 0.59554690 0.00930702 1
C C13 1 0.10776616 0.24419733 0.36015060 1
| -154.093441 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45432000
_cell_length_b 4.58833000
_cell_length_c 7.60318056
_cell_angle_alpha 74.43811668
_cell_angle_beta 83.85260572
_cell_angle_gamma 75.95805000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 79.93686844
_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 0.79395042 0.02678602 0.83756913 1.0
C C1 1 0.30785941 0.53634492 0.42149895 1.0
C C2 1 0.69552274 0.64586670 0.67522499 1.0
C C3 1 0.51517875 0.97536048 0.56367728 1.0
C C4 1 0.63000341 0.16627820 0.00985331 1.0
C C5 1 0.32195978 0.14562363 0.71405666 1.0
C C6 1 0.81330947 0.67888493 0.85942429 1.0
C C7 1 0.26819442 0.48686272 0.62508626 1.0
C C8 1 0.02382970 0.05683869 0.44225449 1.0
C C9 1 0.88228519 0.54425637 0.16249965 1.0
C C10 1 0.17304776 0.86946532 0.30419499 1.0
C C11 1 0.70691658 0.88724215 0.18032849 1.0
C C12 1 0.99442943 0.39514608 0.00930702 1.0
C C13 1 0.89223384 0.39565207 0.36015060 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.20604957999999995,
0.13564485,
0.83756913
],
[
0.69214059,
0.04215613,
0.42149895
],
[
0.30447726,
0.67890831,
0.67522499
],
[
0.48482125,
0.46096224,
0.56367728
],
[
0.36999659,
0.82386849,
0.00985331
],
[
0.67804022,
0.14031971,
0.71405666
],
[
0.18669053,
0.46169078,
0.85942429
],
[
0.73180558,
0.88805102,
0.62508626
],
[
0.9761703,
0.50090682,
0.44225449
],
[
0.11771481,
0.29324398,
0.16249965
],
[
0.82695224,
0.82633969,
0.30419499
],
[
0.29308342,
0.93242936,
0.18032849
],
[
0.005570569999999941,
0.5955469,
0.00930702
],
[
0.10776616,
0.24419733,
0.3601506
]
] | [
[
2.452494215557198,
0,
0.09465085873082615
],
[
1.0559122355081856,
4.202882576240938,
1.5078460100867166
],
[
0,
0,
7.75518
]
] | [
true,
true,
true
] |
C-134201-7830-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42899000
_cell_length_b 6.21631000
_cell_length_c 4.15404000
_cell_angle_alpha 72.47553000
_cell_angle_beta 89.91076000
_cell_angle_gamma 78.77849000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.55956620
_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 0.77232268 -0.08542927 0.10237830 1
C C1 1 0.25647712 0.94500980 0.24349639 1
C C2 1 0.10826022 0.23033257 0.57314023 1
C C3 1 0.55725594 0.32953163 0.61845902 1
C C4 1 0.45875117 0.52589871 0.73193299 1
C C5 1 0.78896824 0.87077845 0.77190802 1
C C6 1 1.23125352 0.98612526 0.57562662 1
C C7 1 0.90852701 0.62544245 -0.22327507 1
| -154.246374 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19493900
_cell_length_b 2.42899000
_cell_length_c 4.15404000
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.85875923
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 117.11937746
_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 0.75792278 0.50000000 0.42944096 1.0
C C1 1 0.74207722 0.00000000 0.57055904 1.0
C C2 1 0.10004186 0.50000000 0.90020289 1.0
C C3 1 0.05044233 0.00000000 0.94552168 1.0
C C4 1 0.94955767 0.00000000 0.05447832 1.0
C C5 1 0.77981892 0.50000000 0.09897068 1.0
C C6 1 0.72018108 0.00000000 0.90102932 1.0
C C7 1 0.89995814 0.50000000 0.09979711 1.0
C C8 1 0.25792278 0.00000000 0.42944096 1.0
C C9 1 0.24207722 0.50000000 0.57055904 1.0
C C10 1 0.60004186 0.00000000 0.90020289 1.0
C C11 1 0.55044233 0.50000000 0.94552168 1.0
C C12 1 0.44955767 0.50000000 0.05447832 1.0
C C13 1 0.27981892 0.00000000 0.09897068 1.0
C C14 1 0.22018108 0.50000000 0.90102932 1.0
C C15 1 0.39995814 0.00000000 0.09979711 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.77232268,
0.91457073,
0.1023783
],
[
0.25647712,
0.9450098,
0.24349639
],
[
0.10826022,
0.23033257,
0.57314023
],
[
0.55725594,
0.32953163,
0.61845902
],
[
0.45875117,
0.52589871,
0.73193299
],
[
0.78896824,
0.87077845,
0.77190802
],
[
0.2312535200000001,
0.98612526,
0.57562662
],
[
0.90852701,
0.62544245,
0.77672493
]
] | [
[
2.428987053750636,
0,
0.003783227696717544
],
[
1.2067961960289526,
5.803660197055514,
1.8718122968031816
],
[
0,
0,
4.15404
]
] | [
true,
true,
true
] |
C-92142-9665-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48761000
_cell_length_b 3.51554000
_cell_length_c 4.30430000
_cell_angle_alpha 65.90901000
_cell_angle_beta 73.20565000
_cell_angle_gamma 90.00141000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.59691274
_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 0.02317964 -0.11407484 0.79677478 1
C C1 1 0.68988764 0.55251147 0.46346029 1
C C2 1 0.85665838 0.46930445 0.13013589 1
C C3 1 0.35653170 0.21920474 0.13012130 1
C C4 1 0.52330245 0.13599771 0.79679691 1
C C5 1 0.19001044 0.80258403 0.46348241 1
| -154.545787 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51591601
_cell_length_b 3.51591601
_cell_length_c 3.51591601
_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 43.46257728
_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 0.50000000 1.0
C C1 1 0.25000000 0.25000000 0.25000000 1.0
C C2 1 0.00000000 0.00000000 0.00000000 1.0
C C3 1 0.25000000 0.75000000 0.75000000 1.0
C C4 1 0.50000000 0.50000000 0.00000000 1.0
C C5 1 0.75000000 0.25000000 0.75000000 1.0
C C6 1 0.50000000 0.00000000 0.50000000 1.0
C C7 1 0.75000000 0.75000000 0.25000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.02317964,
0.88592516,
0.79677478
],
[
0.68988764,
0.55251147,
0.46346029
],
[
0.85665838,
0.46930445,
0.13013589
],
[
0.3565317,
0.21920474,
0.1301213
],
[
0.52330245,
0.13599771,
0.79679691
],
[
0.19001044,
0.80258403,
0.46348241
]
] | [
[
2.38150844490085,
0,
0.718763548718169
],
[
-0.4331872274967534,
3.179961126902709,
1.4349974038029927
],
[
0,
0,
4.3043
]
] | [
true,
true,
true
] |
C-145389-5770-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50631000
_cell_length_b 3.94702000
_cell_length_c 4.78083000
_cell_angle_alpha 86.84644000
_cell_angle_beta 81.67479000
_cell_angle_gamma 79.88224000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.04679892
_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 0.27245942 0.48864024 0.89334187 1
C C1 1 0.56496289 0.57512398 0.36175894 1
C C2 1 0.99891607 0.06343468 0.60441173 1
C C3 1 0.74723753 0.38849601 0.07829391 1
C C4 1 0.08495105 0.85893748 0.86315530 1
C C5 1 1.02073976 0.81669191 0.36624744 1
C C6 1 0.45391079 0.30417511 0.60907725 1
C C7 1 -0.06442651 0.01971429 0.10731576 1
| -154.13096 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50631000
_cell_length_b 3.94702000
_cell_length_c 4.78083000
_cell_angle_alpha 86.84644000
_cell_angle_beta 81.67479000
_cell_angle_gamma 79.88224000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.04679892
_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 0.26261094 0.05007212 0.40752398 1.0
C C1 1 0.55511441 0.13655586 0.87594105 1.0
C C2 1 0.98906759 0.62486655 0.11859384 1.0
C C3 1 0.73738906 0.94992788 0.59247602 1.0
C C4 1 0.07510257 0.42036936 0.37733741 1.0
C C5 1 0.01093241 0.37513345 0.88140616 1.0
C C6 1 0.44488559 0.86344414 0.12405895 1.0
C C7 1 0.92489743 0.57963064 0.62266259 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.27245942,
0.48864024,
0.89334187
],
[
0.56496289,
0.57512398,
0.36175894
],
[
0.99891607,
0.06343468,
0.60441173
],
[
0.74723753,
0.38849601,
0.07829391
],
[
0.08495105,
0.85893748,
0.8631553
],
[
0.020739760000000107,
0.81669191,
0.36624744
],
[
0.45391079,
0.30417511,
0.60907725
],
[
0.93557349,
0.01971429,
0.10731576
]
] | [
[
2.4798989486309053,
0,
0.3628925745717746
],
[
0.6689909279254753,
3.883847409588456,
0.21713433120179265
],
[
0,
0,
4.78083
]
] | [
true,
true,
true
] |
C-136237-3205-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48155000
_cell_length_b 3.68799000
_cell_length_c 4.21888000
_cell_angle_alpha 75.05782000
_cell_angle_beta 90.08282000
_cell_angle_gamma 109.64227000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98007892
_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 0.85686410 0.21372361 0.14062444 1
C C1 1 -0.02407947 0.45931884 0.76685927 1
C C2 1 0.43528496 0.37064783 0.27122599 1
C C3 1 0.65606168 0.81606372 0.06474285 1
C C4 1 0.17629529 0.85683494 0.84263836 1
C C5 1 0.39739994 0.30212475 0.63634378 1
| -154.310444 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94676996
_cell_length_b 2.48155000
_cell_length_c 4.21888000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.85827887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.96024962
_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 0.56326940 0.50000000 0.18688258 1.0
C C1 1 0.43673060 0.50000000 0.81311742 1.0
C C2 1 0.48480729 0.00000000 0.31748413 1.0
C C3 1 0.26209934 0.00000000 0.11100099 1.0
C C4 1 0.23790066 0.50000000 0.88899901 1.0
C C5 1 0.51519271 0.00000000 0.68251587 1.0
C C6 1 0.06326940 0.00000000 0.18688258 1.0
C C7 1 0.93673060 0.00000000 0.81311742 1.0
C C8 1 0.98480729 0.50000000 0.31748413 1.0
C C9 1 0.76209934 0.50000000 0.11100099 1.0
C C10 1 0.73790066 0.00000000 0.88899901 1.0
C C11 1 0.01519271 0.50000000 0.68251587 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.8568641,
0.21372361,
0.14062444
],
[
0.97592053,
0.45931884,
0.76685927
],
[
0.43528496,
0.37064783,
0.27122599
],
[
0.65606168,
0.81606372,
0.06474285
],
[
0.17629529,
0.85683494,
0.84263836
],
[
0.39739994,
0.30212475,
0.63634378
]
] | [
[
2.4815474075036934,
0,
-0.003587033830002781
],
[
-1.2383316109755462,
3.341188946106286,
0.9509266468954761
],
[
0,
0,
4.21888
]
] | [
true,
true,
true
] |
C-152585-9341-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18545000
_cell_length_b 4.19399000
_cell_length_c 6.07806000
_cell_angle_alpha 111.67066000
_cell_angle_beta 107.02729000
_cell_angle_gamma 80.97261000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.04553715
_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 -0.11649529 0.08346010 0.14009644 1
C C1 1 0.39481415 0.81511750 0.38198280 1
C C2 1 -0.08258363 0.63824395 0.73623576 1
C C3 1 0.36006130 0.60007274 0.13982495 1
C C4 1 0.60254587 0.84192597 0.62379471 1
C C5 1 0.09689166 0.11493717 0.38241842 1
C C6 1 1.12560002 0.32599796 0.62436608 1
C C7 1 1.04589772 0.76748953 -0.00882282 1
C C8 1 0.56534720 0.28534093 1.02768503 1
C C9 1 0.43829570 0.15804296 0.77298852 1
| -154.247177 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85223445
_cell_length_b 10.92563139
_cell_length_c 3.18545000
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.39065377
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 144.15566735
_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 0.75844206 0.62105827 0.49672036 1.0
C C1 1 0.14772784 0.50000000 0.49563988 1.0
C C2 1 0.50000000 0.32298861 0.50000000 1.0
C C3 1 0.24155794 0.62105827 0.50327964 1.0
C C4 1 0.24155794 0.37894173 0.50327964 1.0
C C5 1 0.85227216 0.50000000 0.50436012 1.0
C C6 1 0.75844206 0.37894173 0.49672036 1.0
C C7 1 0.50000000 0.19551790 0.50000000 1.0
C C8 1 0.50000000 0.67701139 0.50000000 1.0
C C9 1 0.00000000 0.30448210 0.50000000 1.0
C C10 1 0.25844206 0.12105827 0.49672036 1.0
C C11 1 0.64772784 0.00000000 0.49563988 1.0
C C12 1 0.00000000 0.82298860 0.50000000 1.0
C C13 1 0.74155794 0.12105827 0.50327964 1.0
C C14 1 0.74155794 0.87894173 0.50327964 1.0
C C15 1 0.35227216 0.00000000 0.50436012 1.0
C C16 1 0.25844206 0.87894173 0.49672036 1.0
C C17 1 0.00000000 0.69551790 0.50000000 1.0
C C18 1 0.00000000 0.17701139 0.50000000 1.0
C C19 1 0.50000000 0.80448210 0.50000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.88350471,
0.0834601,
0.14009644
],
[
0.39481415,
0.8151175,
0.3819828
],
[
0.91741637,
0.63824395,
0.73623576
],
[
0.3600613,
0.60007274,
0.13982495
],
[
0.60254587,
0.84192597,
0.62379471
],
[
0.09689166,
0.11493717,
0.38241842
],
[
0.12560002000000003,
0.32599796,
0.62436608
],
[
0.04589771999999992,
0.76748953,
0.99117718
],
[
0.5653472,
0.28534093,
0.02768503
],
[
0.4382957,
0.15804296,
0.77298852
]
] | [
[
3.045817043956806,
0,
-0.9327862762938909
],
[
0.2139356768384004,
3.8916904457491786,
-1.548718541485268
],
[
0,
0,
6.07806
]
] | [
true,
true,
true
] |
C-41318-6901-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48119000
_cell_length_b 3.68751000
_cell_length_c 4.22211000
_cell_angle_alpha 74.96073000
_cell_angle_beta 89.95237000
_cell_angle_gamma 70.35677000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97671985
_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 0.95993572 0.79726714 0.43733973 1
C C1 1 0.28407613 0.15313595 0.73516014 1
C C2 1 0.48010534 0.75643823 0.65885250 1
C C3 1 0.70546381 0.31011039 0.86568547 1
C C4 1 0.15892959 0.40043539 0.36104510 1
C C5 1 0.73717212 0.24368099 0.23043216 1
| -154.311567 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94582424
_cell_length_b 2.48119000
_cell_length_c 4.22211000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.97499951
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.95347390
_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 0.23991519 0.00000000 0.88924362 1.0
C C1 1 0.56198079 0.00000000 0.18706403 1.0
C C2 1 0.26008481 0.50000000 0.11075638 1.0
C C3 1 0.48349357 0.50000000 0.31758936 1.0
C C4 1 0.43801921 0.00000000 0.81293597 1.0
C C5 1 0.51650643 0.50000000 0.68241064 1.0
C C6 1 0.73991519 0.50000000 0.88924362 1.0
C C7 1 0.06198079 0.50000000 0.18706403 1.0
C C8 1 0.76008481 0.00000000 0.11075638 1.0
C C9 1 0.98349357 0.00000000 0.31758936 1.0
C C10 1 0.93801921 0.50000000 0.81293597 1.0
C C11 1 0.01650643 0.00000000 0.68241064 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.95993572,
0.79726714,
0.43733973
],
[
0.28407613,
0.15313595,
0.73516014
],
[
0.48010534,
0.75643823,
0.6588525
],
[
0.70546381,
0.31011039,
0.86568547
],
[
0.15892959,
0.40043539,
0.3610451
],
[
0.73717212,
0.24368099,
0.23043216
]
] | [
[
2.481189142674187,
0,
0.002062613810176958
],
[
1.2388067105999734,
3.3387942929796446,
0.9568388594946533
],
[
0,
0,
4.22211
]
] | [
true,
true,
true
] |
C-170329-7952-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46522000
_cell_length_b 3.37356000
_cell_length_c 6.20582000
_cell_angle_alpha 122.46752000
_cell_angle_beta 78.86268000
_cell_angle_gamma 111.15471000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.60961646
_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 0.51701276 0.88815310 0.31532649 1
C C1 1 1.14056022 0.54017900 0.71492046 1
C C2 1 0.55235085 0.23810846 0.58974527 1
C C3 1 0.36578573 0.06201078 0.79125208 1
C C4 1 0.95412625 0.36397627 0.91647434 1
C C5 1 -0.00798341 0.71470989 0.19086746 1
| -154.154256 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29250006
_cell_length_b 2.46522000
_cell_length_c 5.23599447
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.41408439
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.22070371
_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 0.23800600 0.00000000 0.56222952 1.0
C C1 1 0.11179003 0.50000000 0.96182348 1.0
C C2 1 0.20023771 0.00000000 0.83664829 1.0
C C3 1 0.38820997 0.00000000 0.03817652 1.0
C C4 1 0.29976229 0.50000000 0.16335171 1.0
C C5 1 0.26199400 0.50000000 0.43777048 1.0
C C6 1 0.73800600 0.50000000 0.56222952 1.0
C C7 1 0.61179003 0.00000000 0.96182348 1.0
C C8 1 0.70023771 0.50000000 0.83664829 1.0
C C9 1 0.88820997 0.50000000 0.03817652 1.0
C C10 1 0.79976229 0.00000000 0.16335171 1.0
C C11 1 0.76199400 0.00000000 0.43777048 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.51701276,
0.8881531,
0.31532649
],
[
0.14056022,
0.540179,
0.71492046
],
[
0.55235085,
0.23810846,
0.58974527
],
[
0.36578573,
0.06201078,
0.79125208
],
[
0.95412625,
0.36397627,
0.91647434
],
[
0.99201659,
0.71470989,
0.19086746
]
] | [
[
2.418792648140204,
0,
0.4761846004470312
],
[
-0.8843152660802001,
2.7053974302792323,
-1.8109992622903053
],
[
0,
0,
6.20582
]
] | [
true,
true,
true
] |
C-102883-8617-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48100000
_cell_length_b 4.61561000
_cell_length_c 3.44666000
_cell_angle_alpha 90.08532000
_cell_angle_beta 94.76675000
_cell_angle_gamma 68.41298000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.28972020
_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 0.83260756 0.44721237 0.67446648 1
C C1 1 0.23286684 0.92704789 0.35922728 1
C C2 1 0.63411469 0.27994741 -0.04033447 1
C C3 1 0.17675477 0.43712994 0.01691609 1
C C4 1 0.57816498 0.79105165 0.61377381 1
C C5 1 0.07488479 0.76466617 0.09997832 1
C C6 1 0.97680665 0.27041871 0.30177156 1
C C7 1 0.73836482 0.95327177 -0.12976626 1
| -154.121834 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44666000
_cell_length_b 3.48100000
_cell_length_c 4.61561000
_cell_angle_alpha 111.58702000
_cell_angle_beta 89.91468000
_cell_angle_gamma 94.76675000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.28972020
_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 0.81365254 0.07209954 0.58839683 1.0
C C1 1 0.12889174 0.67184026 0.06823235 1.0
C C2 1 0.52845349 0.27059241 0.42113187 1.0
C C3 1 0.47154651 0.72940759 0.57886813 1.0
C C4 1 0.87110826 0.32815974 0.93176765 1.0
C C5 1 0.38814070 0.82982231 0.90585063 1.0
C C6 1 0.18634746 0.92790046 0.41160317 1.0
C C7 1 0.61185930 0.17017769 0.09414937 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.83260756,
0.44721237,
0.67446648
],
[
0.23286684,
0.92704789,
0.35922728
],
[
0.63411469,
0.27994741,
0.95966553
],
[
0.17675477,
0.43712994,
0.01691609
],
[
0.57816498,
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0.61377381
],
[
0.07488479,
0.76466617,
0.09997832
],
[
0.97680665,
0.27041871,
0.30177156
],
[
0.73836482,
0.95327177,
0.87023374
]
] | [
[
3.468960096617548,
0,
-0.2892695076830155
],
[
1.703467823155751,
4.289755914628609,
-0.006873171165585769
],
[
0,
0,
3.44666
]
] | [
true,
true,
true
] |
C-170912-4239-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53353000
_cell_length_b 5.05470000
_cell_length_c 3.76683000
_cell_angle_alpha 89.93104000
_cell_angle_beta 89.91889000
_cell_angle_gamma 90.12959000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.23869991
_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 0.32524675 0.79394615 0.42426858 1
C C1 1 0.32503423 0.79369109 1.06796665 1
C C2 1 0.32647534 0.60961667 0.74563863 1
C C3 1 0.82558145 0.22974037 0.04553400 1
C C4 1 0.82592775 0.23000031 0.44368733 1
C C5 1 0.82609294 0.43913284 0.74475767 1
C C6 1 1.32447015 1.07005172 0.93930785 1
C C7 1 0.32462159 0.07032915 0.55089429 1
| -154.123446 | 25 | 25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53353000
_cell_length_b 3.76683000
_cell_length_c 5.05470000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.23890676
_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 0.32184904 0.20605385 1.0
C C1 1 0.50000000 0.67815096 0.20605385 1.0
C C2 1 0.50000000 0.00000000 0.39038333 1.0
C C3 1 0.00000000 0.70058361 0.77025963 1.0
C C4 1 0.00000000 0.29941639 0.77025963 1.0
C C5 1 0.00000000 0.00000000 0.56086716 1.0
C C6 1 0.50000000 0.80680976 0.92994828 1.0
C C7 1 0.50000000 0.19319024 0.92994828 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.32524675,
0.79394615,
0.42426858
],
[
0.32503423,
0.79369109,
0.06796665000000002
],
[
0.32647534,
0.60961667,
0.74563863
],
[
0.82558145,
0.22974037,
0.045534
],
[
0.82592775,
0.23000031,
0.44368733
],
[
0.82609294,
0.43913284,
0.74475767
],
[
0.32447015,
0.07005171999999993,
0.93930785
],
[
0.32462159,
0.07032915,
0.55089429
]
] | [
[
2.533527461369339,
0,
0.003586556486537716
],
[
-0.011441193890298261,
5.054683390412987,
0.006083729566213303
],
[
0,
0,
3.76683
]
] | [
true,
true,
true
] |
C-72718-9015-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45819000
_cell_length_b 4.58711000
_cell_length_c 7.65468000
_cell_angle_alpha 75.80016000
_cell_angle_beta 77.87227000
_cell_angle_gamma 76.76261000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 80.36275081
_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 1.03613950 0.59793453 0.09004756 1
C C1 1 0.54043746 0.14410607 0.68013876 1
C C2 1 0.46416232 0.39265796 0.37001400 1
C C3 1 0.21975187 0.25874887 0.05399255 1
C C4 1 1.10355226 0.73885147 0.88454289 1
C C5 1 0.70896784 0.59640471 0.81962806 1
C C6 1 0.23080878 1.00420218 0.21700189 1
C C7 1 -0.20787106 0.27539607 0.93388224 1
C C8 1 0.01331681 0.15517326 0.37313009 1
C C9 1 0.43427931 0.66265873 0.19811462 1
C C10 1 0.42728200 0.46336918 0.56095667 1
C C11 1 0.84276979 0.62906787 0.61173792 1
C C12 1 -0.00647146 0.07332246 0.80234976 1
C C13 1 0.80436449 0.95615903 0.54501899 1
| -154.128241 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45819000
_cell_length_b 4.58711000
_cell_length_c 7.53195687
_cell_angle_alpha 100.05350922
_cell_angle_beta 96.47981121
_cell_angle_gamma 103.23739000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 80.36275081
_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 0.87381294 0.59793453 0.90995244 1.0
C C1 1 0.77942378 0.14410607 0.31986124 1.0
C C2 1 0.16582368 0.39265796 0.62998600 1.0
C C3 1 0.72625558 0.25874887 0.94600745 1.0
C C4 1 0.01190485 0.73885147 0.11545711 1.0
C C5 1 0.47140410 0.59640471 0.18037194 1.0
C C6 1 0.55218933 0.00420218 0.78299811 1.0
C C7 1 0.27398882 0.27539607 0.06611776 1.0
C C8 1 0.61355310 0.15517326 0.62686991 1.0
C C9 1 0.36760607 0.66265873 0.80188538 1.0
C C10 1 0.01176133 0.46336918 0.43904333 1.0
C C11 1 0.54549229 0.62906787 0.38826208 1.0
C C12 1 0.20412170 0.07332246 0.19765024 1.0
C C13 1 0.65061652 0.95615903 0.45498101 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.03613949999999999,
0.59793453,
0.09004756
],
[
0.54043746,
0.14410607,
0.68013876
],
[
0.46416232,
0.39265796,
0.370014
],
[
0.21975187,
0.25874887,
0.05399255
],
[
0.10355226000000006,
0.73885147,
0.88454289
],
[
0.70896784,
0.59640471,
0.81962806
],
[
0.23080878,
0.004202180000000055,
0.21700189
],
[
0.79212894,
0.27539607,
0.93388224
],
[
0.01331681,
0.15517326,
0.37313009
],
[
0.43427931,
0.66265873,
0.19811462
],
[
0.427282,
0.46336918,
0.56095667
],
[
0.84276979,
0.62906787,
0.61173792
],
[
0.99352854,
0.07332246,
0.80234976
],
[
0.80436449,
0.95615903,
0.54501899
]
] | [
[
2.4033273070711108,
0,
0.5164454774575161
],
[
0.8325625380024815,
4.368323905078791,
1.1252395446001926
],
[
0,
0,
7.65468
]
] | [
true,
true,
true
] |
C-184076-5045-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48322000
_cell_length_b 3.74177000
_cell_length_c 3.84478000
_cell_angle_alpha 90.06198000
_cell_angle_beta 90.00392000
_cell_angle_gamma 90.02350000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.72428034
_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 0.76884848 0.18872358 0.08573492 1
C C1 1 0.76899272 0.92073445 0.79074883 1
C C2 1 0.26907737 0.42416947 0.49657765 1
C C3 1 0.76891213 0.18845392 0.49634178 1
C C4 1 0.26902257 0.42450077 0.08596603 1
C C5 1 0.26895753 0.69217462 0.79106179 1
| -154.15912 | 51 | 51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48322000
_cell_length_b 3.74177000
_cell_length_c 3.84478000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.72430433
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.75000000 0.88227705 0.70530343 1.0
C C1 1 0.75000000 0.61428793 0.00000000 1.0
C C2 1 0.25000000 0.11772295 0.29469657 1.0
C C3 1 0.75000000 0.88227705 0.29469657 1.0
C C4 1 0.25000000 0.11772295 0.70530343 1.0
C C5 1 0.25000000 0.38571207 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.76884848,
0.18872358,
0.08573492
],
[
0.76899272,
0.92073445,
0.79074883
],
[
0.26907737,
0.42416947,
0.49657765
],
[
0.76891213,
0.18845392,
0.49634178
],
[
0.26902257,
0.42450077,
0.08596603
],
[
0.26895753,
0.69217462,
0.79106179
]
] | [
[
2.4832199941881816,
0,
-0.0001698942308683135
],
[
-0.001534972739442691,
3.7417674958584035,
-0.004047677880291021
],
[
0,
0,
3.84478
]
] | [
true,
true,
true
] |
C-80155-5756-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48735000
_cell_length_b 4.05963000
_cell_length_c 4.69749000
_cell_angle_alpha 105.94197000
_cell_angle_beta 89.96890000
_cell_angle_gamma 90.00118000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.60964305
_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 0.76231817 0.03139634 0.32025361 1
C C1 1 0.76228376 1.03873912 0.97350123 1
C C2 1 0.76226175 0.37200329 0.90346850 1
C C3 1 0.26271882 0.60586228 0.55169798 1
C C4 1 0.26234026 0.83757325 0.85871611 1
C C5 1 0.76282974 0.37992364 0.55651416 1
C C6 1 0.26229594 0.80672416 0.32572005 1
C C7 1 0.26212796 0.57317923 0.01845546 1
| -154.363509 | 10 | 10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05963000
_cell_length_b 2.48735000
_cell_length_c 4.69749000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.94197000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.60965018
_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 0.17426365 0.00000000 0.11813027 1.0
C C1 1 0.16692087 0.00000000 0.46488266 1.0
C C2 1 0.83307913 0.00000000 0.53511734 1.0
C C3 1 0.59979771 0.50000000 0.88668590 1.0
C C4 1 0.36808674 0.50000000 0.57966777 1.0
C C5 1 0.82573635 0.00000000 0.88186973 1.0
C C6 1 0.40020229 0.50000000 0.11331410 1.0
C C7 1 0.63191326 0.50000000 0.42033223 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.76231817,
0.03139634,
0.32025361
],
[
0.76228376,
0.038739120000000016,
0.97350123
],
[
0.76226175,
0.37200329,
0.9034685
],
[
0.26271882,
0.60586228,
0.55169798
],
[
0.26234026,
0.83757325,
0.85871611
],
[
0.76282974,
0.37992364,
0.55651416
],
[
0.26229594,
0.80672416,
0.32572005
],
[
0.26212796,
0.57317923,
0.01845546
]
] | [
[
2.4873496335772693,
0,
0.0013501270400510911
],
[
0.0005216292981244939,
3.9034981071179864,
-1.1150327315954336
],
[
0,
0,
4.69749
]
] | [
true,
true,
true
] |
C-184066-1258-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42700000
_cell_length_b 4.23148000
_cell_length_c 6.27781000
_cell_angle_alpha 129.09414000
_cell_angle_beta 112.77140000
_cell_angle_gamma 89.99089000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.37446818
_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 0.75042241 0.82532539 0.44947860 1
C C1 1 0.27029668 0.68819263 0.46978350 1
C C2 1 0.68319646 0.69026659 0.88113792 1
C C3 1 0.33186104 0.39927750 0.53068905 1
C C4 1 0.33987016 0.82620534 0.03844958 1
C C5 1 0.68987915 0.11477094 0.38869484 1
| -154.305356 | 63 | 63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78849604
_cell_length_b 6.17488276
_cell_length_c 2.42700000
_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 86.74895125
_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 0.20567721 0.78417034 0.75000000 1.0
C C1 1 0.29432279 0.71582966 0.25000000 1.0
C C2 1 0.20567721 0.21582966 0.25000000 1.0
C C3 1 0.00000000 0.07114639 0.25000000 1.0
C C4 1 0.79432279 0.78417034 0.75000000 1.0
C C5 1 0.00000000 0.92885361 0.75000000 1.0
C C6 1 0.70567721 0.28417034 0.75000000 1.0
C C7 1 0.79432279 0.21582966 0.25000000 1.0
C C8 1 0.70567721 0.71582966 0.25000000 1.0
C C9 1 0.50000000 0.57114639 0.25000000 1.0
C C10 1 0.29432279 0.28417034 0.75000000 1.0
C C11 1 0.50000000 0.42885361 0.75000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.75042241,
0.82532539,
0.4494786
],
[
0.27029668,
0.68819263,
0.4697835
],
[
0.68319646,
0.69026659,
0.88113792
],
[
0.33186104,
0.3992775,
0.53068905
],
[
0.33987016,
0.82620534,
0.03844958
],
[
0.68987915,
0.11477094,
0.38869484
]
] | [
[
2.2378310542118918,
0,
-0.9393834003243261
],
[
-1.119377004347958,
3.0874412274926195,
-2.668356194235669
],
[
0,
0,
6.27781
]
] | [
true,
true,
true
] |
C-80188-9960-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11194000
_cell_length_b 3.40078000
_cell_length_c 4.78702000
_cell_angle_alpha 77.36989000
_cell_angle_beta 44.08588000
_cell_angle_gamma 78.52768000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.35973376
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.09202325 0.82680423 0.59386322 1
C C1 1 0.34518330 0.15411816 0.78520483 1
C C2 1 0.51795356 0.01910037 0.40234269 1
C C3 1 0.74505383 0.20928456 0.73064801 1
C C4 1 -0.00801264 0.79851990 1.14195687 1
C C5 1 -0.00074130 0.53716903 0.92169806 1
C C6 1 0.57235196 0.34719588 0.11305524 1
C C7 1 0.09861854 0.56773598 0.37316667 1
| -154.326199 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64267077
_cell_length_b 4.96666093
_cell_length_c 4.11194000
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.90252861
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.71950621
_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 0.90423973 0.24032232 0.61720489 1.0
C C1 1 0.47222590 0.00000000 0.17270323 1.0
C C2 1 0.59576027 0.74032232 0.38279511 1.0
C C3 1 0.52777410 0.00000000 0.82729677 1.0
C C4 1 0.11605075 0.00000000 0.16914713 1.0
C C5 1 0.59576027 0.25967768 0.38279511 1.0
C C6 1 0.90423973 0.75967768 0.61720489 1.0
C C7 1 0.88394925 0.00000000 0.83085287 1.0
C C8 1 0.40423973 0.74032232 0.61720489 1.0
C C9 1 0.97222590 0.50000000 0.17270323 1.0
C C10 1 0.09576027 0.24032232 0.38279511 1.0
C C11 1 0.02777410 0.50000000 0.82729677 1.0
C C12 1 0.61605074 0.50000000 0.16914713 1.0
C C13 1 0.09576027 0.75967768 0.38279511 1.0
C C14 1 0.40423973 0.25967768 0.61720489 1.0
C C15 1 0.38394925 0.50000000 0.83085287 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.09202325,
0.82680423,
0.59386322
],
[
0.3451833,
0.15411816,
0.78520483
],
[
0.51795356,
0.01910037,
0.40234269
],
[
0.74505383,
0.20928456,
0.73064801
],
[
0.99198736,
0.7985199,
0.14195687
],
[
0.9992587,
0.53716903,
0.92169806
],
[
0.57235196,
0.34719588,
0.11305524
],
[
0.09861854,
0.56773598,
0.37316667
]
] | [
[
2.8608238657181357,
0,
2.9535973613438813
],
[
0.2044876169178292,
3.312181558255762,
0.743601202310554
],
[
0,
0,
4.78702
]
] | [
true,
true,
true
] |
C-13921-7340-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57470000
_cell_length_b 3.87883000
_cell_length_c 4.24665000
_cell_angle_alpha 87.23947000
_cell_angle_beta 87.67449000
_cell_angle_gamma 73.92604000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.29546499
_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 0.48424713 0.13409879 0.23737911 1
C C1 1 0.47184651 0.57577286 0.67904822 1
C C2 1 0.99220830 0.16163584 0.25959267 1
C C3 1 0.26756260 0.00847108 0.10583211 1
C C4 1 0.02368580 0.38573932 0.49191064 1
C C5 1 0.23809859 0.77978133 0.87595175 1
C C6 1 0.79120596 0.58711896 0.69077314 1
C C7 1 0.77684151 1.03047872 0.13092403 1
C C8 1 0.91381040 0.78983689 0.88859886 1
C C9 1 0.34871170 0.37398600 0.48052977 1
| -154.192229 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87883000
_cell_length_b 4.24665000
_cell_length_c 4.57470000
_cell_angle_alpha 87.67449000
_cell_angle_beta 73.92604000
_cell_angle_gamma 87.23947000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.29546499
_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 0.05181004 0.05322754 0.35370281 1.0
C C1 1 0.49348411 0.49489665 0.34130219 1.0
C C2 1 0.07934709 0.07544110 0.86166398 1.0
C C3 1 0.92065291 0.92455890 0.13833602 1.0
C C4 1 0.30345057 0.30775907 0.89314148 1.0
C C5 1 0.69654943 0.69224093 0.10685852 1.0
C C6 1 0.50651589 0.50510335 0.65869781 1.0
C C7 1 0.94818996 0.94677246 0.64629719 1.0
C C8 1 0.70754814 0.70444729 0.78326608 1.0
C C9 1 0.29245186 0.29555271 0.21673392 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.48424713,
0.13409879,
0.23737911
],
[
0.47184651,
0.57577286,
0.67904822
],
[
0.9922083,
0.16163584,
0.25959267
],
[
0.2675626,
0.00847108,
0.10583211
],
[
0.0236858,
0.38573932,
0.49191064
],
[
0.23809859,
0.77978133,
0.87595175
],
[
0.79120596,
0.58711896,
0.69077314
],
[
0.77684151,
0.03047872000000007,
0.13092403
],
[
0.9138104,
0.78983689,
0.88859886
],
[
0.3487117,
0.373986,
0.48052977
]
] | [
[
4.570932405447539,
0,
0.18562606182746783
],
[
1.0672613592157805,
3.7244297541940106,
0.18681104383633407
],
[
0,
0,
4.24665
]
] | [
true,
true,
true
] |
C-172945-2721-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48130000
_cell_length_b 4.21689000
_cell_length_c 3.68918000
_cell_angle_alpha 75.21690000
_cell_angle_beta 109.64488000
_cell_angle_gamma 90.05741000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99838862
_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 0.88092652 0.07169159 0.71408309 1
C C1 1 0.08023523 0.14701338 1.11228278 1
C C2 1 0.56111974 0.36918277 0.07374172 1
C C3 1 0.76213580 0.44458692 0.47165998 1
C C4 1 0.34061278 0.57535725 0.62888309 1
C C5 1 0.30260733 0.94066200 0.55764734 1
| -154.310153 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94889820
_cell_length_b 2.48130000
_cell_length_c 4.21689000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.69833295
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.99681790
_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 0.06181620 0.00000000 0.18644766 1.0
C C1 1 0.76091604 0.50000000 0.11112587 1.0
C C2 1 0.73908396 0.00000000 0.88887413 1.0
C C3 1 0.93818380 0.00000000 0.81355234 1.0
C C4 1 0.01921620 0.50000000 0.68278200 1.0
C C5 1 0.98078380 0.50000000 0.31721800 1.0
C C6 1 0.56181620 0.50000000 0.18644766 1.0
C C7 1 0.26091604 0.00000000 0.11112587 1.0
C C8 1 0.23908396 0.50000000 0.88887413 1.0
C C9 1 0.43818380 0.50000000 0.81355234 1.0
C C10 1 0.51921620 0.00000000 0.68278200 1.0
C C11 1 0.48078380 0.00000000 0.31721800 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.88092652,
0.07169159,
0.71408309
],
[
0.08023523,
0.14701338,
0.11228277999999992
],
[
0.56111974,
0.36918277,
0.07374172
],
[
0.7621358,
0.44458692,
0.47165998
],
[
0.34061278,
0.57535725,
0.62888309
],
[
0.30260733,
0.940662,
0.55764734
]
] | [
[
2.3368744529799317,
0,
-0.8341867183129607
],
[
0.37960421370031916,
4.059596064420514,
1.0759840643719776
],
[
0,
0,
3.68918
]
] | [
true,
true,
true
] |
C-47646-615-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36454000
_cell_length_b 3.36457000
_cell_length_c 6.94127000
_cell_angle_alpha 99.57018000
_cell_angle_beta 112.04699000
_cell_angle_gamma 83.34803000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.69451527
_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 0.85877635 1.18492747 0.09493155 1
C C1 1 0.80972977 0.41419874 0.27617407 1
C C2 1 0.12287708 0.30598534 0.48175798 1
C C3 1 0.41324338 0.66378779 0.61259146 1
C C4 1 0.49200835 0.73104067 0.27526123 1
C C5 1 0.17609276 -0.13270905 0.09569112 1
C C6 1 0.18555634 0.65312940 0.89216072 1
C C7 1 0.48281281 0.94300519 0.47915641 1
C C8 1 0.25516264 -0.06824672 0.75857316 1
C C9 1 0.89598768 0.14618829 0.61269243 1
C C10 1 0.77254877 0.45010988 0.75864912 1
C C11 1 0.54525247 0.29124183 0.88957436 1
| -154.198455 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47412917
_cell_length_b 5.02624010
_cell_length_c 6.47831667
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.18484766
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 143.38905237
_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 0.38485545 0.00000000 0.40937874 1.0
C C1 1 0.61514455 0.00000000 0.59062126 1.0
C C2 1 0.50674723 0.00000000 0.79620517 1.0
C C3 1 0.60588205 0.25783372 0.92703865 1.0
C C4 1 0.93146089 0.00000000 0.58970842 1.0
C C5 1 0.06853911 0.00000000 0.41029158 1.0
C C6 1 0.85418101 0.00000000 0.20660791 1.0
C C7 1 0.14581899 0.00000000 0.79339209 1.0
C C8 1 0.89411795 0.24216628 0.07296135 1.0
C C9 1 0.60588205 0.74216628 0.92703865 1.0
C C10 1 0.89411795 0.75783372 0.07296135 1.0
C C11 1 0.49325277 0.00000000 0.20379483 1.0
C C12 1 0.88485545 0.50000000 0.40937874 1.0
C C13 1 0.11514455 0.50000000 0.59062126 1.0
C C14 1 0.00674723 0.50000000 0.79620517 1.0
C C15 1 0.10588205 0.75783372 0.92703865 1.0
C C16 1 0.43146089 0.50000000 0.58970842 1.0
C C17 1 0.56853911 0.50000000 0.41029158 1.0
C C18 1 0.35418101 0.50000000 0.20660791 1.0
C C19 1 0.64581899 0.50000000 0.79339209 1.0
C C20 1 0.39411795 0.74216628 0.07296135 1.0
C C21 1 0.10588205 0.24216628 0.92703865 1.0
C C22 1 0.39411795 0.25783372 0.07296135 1.0
C C23 1 0.99325277 0.50000000 0.20379483 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.85877635,
0.1849274700000001,
0.09493155
],
[
0.80972977,
0.41419874,
0.27617407
],
[
0.12287708,
0.30598534,
0.48175798
],
[
0.41324338,
0.66378779,
0.61259146
],
[
0.49200835,
0.73104067,
0.27526123
],
[
0.17609276,
0.86729095,
0.09569112
],
[
0.18555634,
0.6531294,
0.89216072
],
[
0.48281281,
0.94300519,
0.47915641
],
[
0.25516264,
0.93175328,
0.75857316
],
[
0.89598768,
0.14618829,
0.61269243
],
[
0.77254877,
0.45010988,
0.75864912
],
[
0.54525247,
0.29124183,
0.88957436
]
] | [
[
3.118512442242711,
0,
-1.2629368785404125
],
[
0.19395617443055813,
3.312070052450889,
-0.5593784541419408
],
[
0,
0,
6.94127
]
] | [
true,
true,
true
] |
C-150717-6846-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49235000
_cell_length_b 6.77607000
_cell_length_c 6.12635000
_cell_angle_alpha 88.04442000
_cell_angle_beta 81.52232000
_cell_angle_gamma 85.50854000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 101.99234185
_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 0.87598187 0.98700633 0.51142347 1
C C1 1 0.47040741 0.65161190 0.55888954 1
C C2 1 0.44805276 0.26783692 0.33459162 1
C C3 1 -0.10029550 0.32811503 0.69021812 1
C C4 1 0.80389576 0.95113555 0.28224005 1
C C5 1 -0.06727107 0.55833493 0.66134097 1
C C6 1 -0.23041305 0.80095341 0.95518465 1
C C7 1 0.31829094 0.48509336 0.98586778 1
C C8 1 0.36712605 0.89156476 0.61645867 1
C C9 1 0.83471126 0.59158399 0.90023811 1
C C10 1 0.91594667 0.21554969 0.48042629 1
C C11 1 0.28107290 0.90961020 0.87077359 1
C C12 1 -0.30893494 0.59847286 0.31432925 1
C C13 1 0.35546205 0.29691207 0.83794807 1
C C14 1 0.69390067 0.12508686 0.14181147 1
C C15 1 0.72911400 0.78628837 0.19453543 1
C C16 1 1.26277211 0.11789083 -0.01228795 1
C C17 1 0.27491012 0.47861393 0.24233767 1
| -154.164103 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49235000
_cell_length_b 6.12635000
_cell_length_c 6.77607000
_cell_angle_alpha 88.04442000
_cell_angle_beta 85.50854000
_cell_angle_gamma 81.52232000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 101.99234185
_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 0.12401813 0.48857653 0.01299367 1.0
C C1 1 0.52959259 0.44111046 0.34838810 1.0
C C2 1 0.55194724 0.66540838 0.73216308 1.0
C C3 1 0.10029550 0.30978188 0.67188497 1.0
C C4 1 0.19610424 0.71775995 0.04886445 1.0
C C5 1 0.06727107 0.33865903 0.44166507 1.0
C C6 1 0.23041305 0.04481535 0.19904659 1.0
C C7 1 0.68170906 0.01413222 0.51490664 1.0
C C8 1 0.63287395 0.38354133 0.10843524 1.0
C C9 1 0.16528874 0.09976189 0.40841601 1.0
C C10 1 0.08405333 0.51957371 0.78445031 1.0
C C11 1 0.71892710 0.12922641 0.09038980 1.0
C C12 1 0.30893494 0.68567075 0.40152714 1.0
C C13 1 0.64453795 0.16205193 0.70308793 1.0
C C14 1 0.30609933 0.85818853 0.87491314 1.0
C C15 1 0.27088600 0.80546457 0.21371163 1.0
C C16 1 0.73722789 0.01228795 0.88210917 1.0
C C17 1 0.72508988 0.75766233 0.52138607 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 | [
[
0.87598187,
0.98700633,
0.51142347
],
[
0.47040741,
0.6516119,
0.55888954
],
[
0.44805276,
0.26783692,
0.33459162
],
[
0.8997045,
0.32811503,
0.69021812
],
[
0.80389576,
0.95113555,
0.28224005
],
[
0.93272893,
0.55833493,
0.66134097
],
[
0.76958695,
0.80095341,
0.95518465
],
[
0.31829094,
0.48509336,
0.98586778
],
[
0.36712605,
0.89156476,
0.61645867
],
[
0.83471126,
0.59158399,
0.90023811
],
[
0.91594667,
0.21554969,
0.48042629
],
[
0.2810729,
0.9096102,
0.87077359
],
[
0.69106506,
0.59847286,
0.31432925
],
[
0.35546205,
0.29691207,
0.83794807
],
[
0.69390067,
0.12508686,
0.14181147
],
[
0.729114,
0.78628837,
0.19453543
],
[
0.26277211,
0.11789083,
0.98771205
],
[
0.27491012,
0.47861393,
0.24233767
]
] | [
[
2.465117010178989,
0,
0.3674325089403529
],
[
0.5020339283892437,
6.753489371574297,
0.23123124286971516
],
[
0,
0,
6.12635
]
] | [
true,
true,
true
] |
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