Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
6,539 | C-148270-9360-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41445000
_cell_length_b 3.41743000
_cell_length_c 6.54873000
_cell_angle_alpha 104.90522000
_cell_angle_beta 104.87388000
_cell_angle_gamma 90.89026000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.09670698
_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 1.20429260 0.41401145 0.95108615 1
C C1 1 0.39613706 0.97479340 0.69987729 1
C C2 1 0.82821771 0.72437634 0.21797307 1
C C3 1 0.42527043 0.82015133 0.07900068 1
C C4 1 0.17395568 0.56879263 0.57160294 1
C C5 1 0.67415921 0.06852066 0.57142951 1
C C6 1 0.43650920 0.33146746 0.43173950 1
C C7 1 0.08068460 0.29036636 0.69993499 1
C C8 1 0.16101771 0.05712548 0.21812166 1
C C9 1 0.52006683 0.09853981 0.95108705 1
C C10 1 0.76951013 0.66451851 0.43186994 1
C C11 1 0.92556532 0.32048417 0.07916111 1
| -154.351891 |
9,423 | C-34663-3579-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68163000
_cell_length_b 3.68639000
_cell_length_c 5.18114000
_cell_angle_alpha 78.46349000
_cell_angle_beta 61.38989000
_cell_angle_gamma 52.61528000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.63404689
_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 0.86656625 0.40973420 0.68490338 1
C C1 1 0.61332236 0.35651200 0.31950655 1
C C2 1 0.74773125 0.59318432 0.42124168 1
C C3 1 0.68512187 0.15677407 0.92136425 1
C C4 1 0.06077428 0.97478006 0.05643454 1
C C5 1 0.43167846 1.10355548 0.55598422 1
C C6 1 0.55081711 0.91992414 0.81947658 1
C C7 1 0.23755123 0.53820253 0.18440679 1
| -154.130943 |
343 | C-126145-2991-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51217000
_cell_length_b 6.28275000
_cell_length_c 5.54837000
_cell_angle_alpha 43.13797000
_cell_angle_beta 85.06310000
_cell_angle_gamma 89.86809000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.42002984
_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 0.70880196 0.19786563 0.22484108 1
C C1 1 0.28640476 0.67601604 0.35702178 1
C C2 1 0.82715682 0.31620226 0.89823362 1
C C3 1 -0.03409076 1.13901100 0.81723611 1
C C4 1 0.69754755 0.87743370 0.55112911 1
C C5 1 0.63670128 0.42914287 0.23014676 1
C C6 1 0.44035401 0.93603994 -0.04126099 1
C C7 1 1.12002458 0.39916968 0.41895506 1
C C8 1 0.76980238 0.64609756 0.54598585 1
C C9 1 0.57863363 0.75860713 0.87768793 1
| -154.068645 |
862 | C-184066-1258-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49697000
_cell_length_b 3.27188000
_cell_length_c 9.16195000
_cell_angle_alpha 111.02907000
_cell_angle_beta 97.64748000
_cell_angle_gamma 67.71046000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.64511730
_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 0.22677025 0.47560655 0.30472131 1
C C1 1 0.72274694 -0.02427368 0.80539505 1
C C2 1 0.04017422 0.56080302 0.03065761 1
C C3 1 0.04653061 0.95356840 0.42396696 1
C C4 1 0.21990144 0.32138938 0.14891131 1
C C5 1 0.22173248 0.06780240 0.89741888 1
C C6 1 0.72341034 0.82295754 0.64995265 1
C C7 1 0.40111359 0.84402269 1.03055341 1
C C8 1 0.40809797 0.23629399 0.42376086 1
C C9 1 0.22498287 0.72969090 0.55751674 1
| -154.108108 |
7,708 | C-130507-2037-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48118000
_cell_length_b 3.68954000
_cell_length_c 4.84467000
_cell_angle_alpha 122.65997000
_cell_angle_beta 104.80746000
_cell_angle_gamma 70.32994000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00584617
_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 0.65729837 0.46732178 0.85327544 1
C C1 1 0.23567033 0.17964208 0.72234744 1
C C2 1 0.43750071 0.70583928 0.64654577 1
C C3 1 0.91833199 0.52282825 0.42477894 1
C C4 1 0.69571398 0.76157760 0.21849503 1
C C5 1 0.11723941 1.04938111 0.34956068 1
| -154.310665 |
5,855 | C-157674-4910-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42627000
_cell_length_b 2.43141000
_cell_length_c 9.10285000
_cell_angle_alpha 84.03974000
_cell_angle_beta 111.73488000
_cell_angle_gamma 119.95620000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.99861756
_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 1.07779788 0.69755884 0.61883091 1
C C1 1 0.56072390 0.53084560 0.29203801 1
C C2 1 0.69246487 0.78889580 0.95830640 1
C C3 1 0.74457270 1.03041780 0.61902296 1
C C4 1 0.02699918 0.45611929 0.95885566 1
C C5 1 -0.10596423 0.19815198 0.29196247 1
| -154.459574 |
403 | C-57146-9403-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46225000
_cell_length_b 3.77698000
_cell_length_c 6.71864000
_cell_angle_alpha 91.26095000
_cell_angle_beta 100.30066000
_cell_angle_gamma 90.03609000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 111.38162337
_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 0.02548321 0.44940653 0.57650843 1
C C1 1 0.30838036 0.21507497 0.33887979 1
C C2 1 0.68988345 0.83286631 0.53204438 1
C C3 1 0.41503940 0.22371136 0.85988669 1
C C4 1 1.05714591 0.81879607 0.89796391 1
C C5 1 0.69005375 0.45067415 0.62072046 1
C C6 1 0.48026213 0.14512039 0.53901640 1
C C7 1 0.67065590 0.81316965 0.30086327 1
C C8 1 -0.13500684 0.60714294 0.20922657 1
C C9 1 0.43042180 1.01664954 0.20328592 1
C C10 1 0.23359205 0.15079734 0.66072128 1
C C11 1 0.05952761 0.42513058 0.35415585 1
C C12 1 0.66431407 0.43190247 0.84376244 1
C C13 1 0.30693589 0.01854792 0.99404246 1
C C14 1 1.02544110 -0.16304989 0.66789745 1
C C15 1 -0.13254018 0.61144438 0.98910161 1
| -154.074711 |
3,771 | C-22125-6964-64 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46606000
_cell_length_b 6.14490000
_cell_length_c 7.48094000
_cell_angle_alpha 69.49696000
_cell_angle_beta 80.49713000
_cell_angle_gamma 90.01978000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 104.51772448
_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 -0.17420001 0.03466215 0.42733970 1
C C1 1 0.51355658 0.21198666 0.05812323 1
C C2 1 0.82130975 0.66016317 0.43360663 1
C C3 1 0.26075429 0.62225700 0.55656426 1
C C4 1 0.71456408 0.90278180 0.65138498 1
C C5 1 0.46057200 0.95242927 0.16006019 1
C C6 1 0.24354034 0.36233631 0.58406284 1
C C7 1 0.53816834 0.84318674 0.00765561 1
C C8 1 0.63643063 0.02388695 0.80218537 1
C C9 1 0.80605988 0.39967175 0.45987390 1
C C10 1 0.19321206 0.74264847 0.69744325 1
C C11 1 0.07486769 0.29311459 0.93393739 1
C C12 1 1.14795850 0.17986295 0.77845131 1
C C13 1 0.53701282 0.59461903 1.01564718 1
C C14 1 0.89279805 0.89557238 0.29232621 1
C C15 1 -0.11702463 0.29086773 0.31514293 1
C C16 1 1.09411402 0.56274481 0.90149375 1
C C17 1 0.44885051 0.35599464 0.18704065 1
| -154.191202 |
10,117 | C-53806-1811-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42845000
_cell_length_b 5.30947000
_cell_length_c 5.88481000
_cell_angle_alpha 98.08847000
_cell_angle_beta 66.71594000
_cell_angle_gamma 90.11085000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 68.88404083
_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 0.11517871 0.03286418 0.45780787 1
C C1 1 0.30679569 0.84649555 0.77846959 1
C C2 1 1.17545046 0.11006335 0.91754397 1
C C3 1 0.64705209 0.15378250 0.42313901 1
C C4 1 0.63841835 0.42390845 0.43267606 1
C C5 1 0.10617414 0.55404181 0.46632371 1
C C6 1 0.16883877 0.62989929 0.92315619 1
C C7 1 0.64224947 0.24029018 0.95113833 1
C C8 1 0.97217348 0.81789066 0.60549309 1
C C9 1 -0.36422826 0.50969184 -0.04150250 1
| -154.182109 |
3,670 | C-148252-2749-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51775000
_cell_length_b 4.80982000
_cell_length_c 6.61346000
_cell_angle_alpha 68.78776000
_cell_angle_beta 76.85493000
_cell_angle_gamma 72.81815000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.67398005
_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 0.46541027 0.43531464 0.33836514 1
C C1 1 0.24432011 0.61830601 0.48890312 1
C C2 1 0.93321825 0.91429270 0.78675535 1
C C3 1 0.55796625 1.10121320 0.40621233 1
C C4 1 0.62219140 0.42838439 0.86869951 1
C C5 1 0.80133497 0.08065404 0.95782120 1
C C6 1 0.63147577 0.61429142 0.14115757 1
C C7 1 0.32536339 -0.05041613 0.10003190 1
C C8 1 0.49875735 0.92919544 0.65010226 1
C C9 1 0.67412332 0.60373377 0.62559177 1
C C10 1 0.16743648 0.96533197 0.33242040 1
C C11 1 0.98205114 0.57080016 0.93742325 1
| -154.14713 |
2,749 | C-28215-4713-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43111000
_cell_length_b 3.54712000
_cell_length_c 6.02402000
_cell_angle_alpha 100.43441000
_cell_angle_beta 83.62841000
_cell_angle_gamma 121.94660000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.34374923
_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 0.25451688 0.19353827 0.21453078 1
C C1 1 0.81000831 0.30540531 0.32589859 1
C C2 1 0.58742403 -0.14026412 0.88128374 1
C C3 1 0.14237974 0.97097137 0.99280268 1
C C4 1 -0.07809499 0.52762973 0.54770114 1
C C5 1 0.47669673 0.63869214 0.65924446 1
| -154.454124 |
5,849 | C-172949-8358-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58152000
_cell_length_b 4.22640000
_cell_length_c 6.44206000
_cell_angle_alpha 114.99331000
_cell_angle_beta 102.93859000
_cell_angle_gamma 76.91215000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.39166592
_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 -0.08812436 0.91918034 0.71306306 1
C C1 1 0.20794483 0.49749899 0.90985134 1
C C2 1 0.26358765 0.13784014 0.13195831 1
C C3 1 0.38249560 0.08770033 0.34295277 1
C C4 1 1.11425373 0.86225298 0.92797964 1
C C5 1 0.52908602 0.36351635 0.54687085 1
C C6 1 0.43633429 0.72845456 0.56549164 1
C C7 1 0.29107004 0.46814776 0.13563068 1
C C8 1 0.35582718 0.75760080 0.33962394 1
C C9 1 0.73157922 0.30676665 0.76192046 1
| -154.16633 |
9,437 | C-28230-7089-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42339000
_cell_length_b 5.80445000
_cell_length_c 4.20430000
_cell_angle_alpha 46.09974000
_cell_angle_beta 90.02686000
_cell_angle_gamma 90.00829000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.61288308
_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 0.21046396 0.22804668 0.23008732 1
C C1 1 0.21045468 0.57507806 0.82419927 1
C C2 1 0.71048515 0.72736426 0.82559517 1
C C3 1 0.71041617 0.66695088 0.23158144 1
C C4 1 0.21048199 0.63528333 0.41790037 1
C C5 1 0.71053235 0.07423119 0.41877134 1
| -154.283052 |
2,149 | C-90800-1393-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27057000
_cell_length_b 4.83901000
_cell_length_c 3.57669000
_cell_angle_alpha 100.21140000
_cell_angle_beta 103.66451000
_cell_angle_gamma 108.42948000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.19574241
_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 1.20758836 0.71410085 0.67418898 1
C C1 1 -0.08532821 0.68393411 0.27802532 1
C C2 1 0.31969643 0.22805345 0.37376309 1
C C3 1 0.92816150 -0.02402406 0.19478553 1
C C4 1 0.59706478 -0.03306548 0.85503130 1
C C5 1 0.45317461 0.42567484 0.11928034 1
C C6 1 0.61094777 0.25867339 0.77025388 1
C C7 1 0.07419696 0.51715490 0.92911276 1
| -154.069685 |
1,794 | C-47650-9988-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48365000
_cell_length_b 5.01182000
_cell_length_c 4.32444000
_cell_angle_alpha 109.50337000
_cell_angle_beta 113.28922000
_cell_angle_gamma 94.43158000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.22421523
_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 0.83851509 0.23400177 0.39471262 1
C C1 1 0.15751063 0.75978484 0.34712585 1
C C2 1 0.71521743 0.51813828 0.95731686 1
C C3 1 0.62983503 0.23389709 1.00484843 1
C C4 1 1.03757689 0.51823611 0.72645327 1
C C5 1 0.24270104 1.04326428 0.29926106 1
C C6 1 0.83639825 0.75979736 0.57814743 1
C C7 1 0.03504623 0.04328558 0.90967418 1
| -154.067445 |
4,270 | C-28215-4713-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36717000
_cell_length_b 3.91304000
_cell_length_c 3.63110000
_cell_angle_alpha 110.02305000
_cell_angle_beta 81.86512000
_cell_angle_gamma 82.55317000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.67570917
_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 0.45564522 0.45611121 0.25011616 1
C C1 1 0.95355541 0.95532639 0.19076287 1
C C2 1 0.95391131 0.95557834 0.80916255 1
C C3 1 0.64834725 0.26350553 0.46313559 1
C C4 1 0.64823471 0.26330530 0.84453927 1
C C5 1 1.14633390 0.76256993 0.40354705 1
| -154.10869 |
1,973 | C-56489-4783-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47624000
_cell_length_b 4.86230000
_cell_length_c 5.39578000
_cell_angle_alpha 124.58919000
_cell_angle_beta 62.67944000
_cell_angle_gamma 120.62282000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.68283910
_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 0.64418534 0.61919360 0.29740026 1
C C1 1 0.01542262 -0.01052257 0.29756305 1
C C2 1 -0.06282929 0.56657524 0.45230622 1
C C3 1 0.56777133 0.19711790 0.45250232 1
C C4 1 0.82323260 0.44110167 0.94067956 1
C C5 1 0.27088389 0.23346120 0.78574030 1
C C6 1 0.90148451 0.86400386 0.78593639 1
C C7 1 1.19446988 0.81138550 -0.05915765 1
| -154.407391 |
2,582 | C-106079-687-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48034000
_cell_length_b 4.84780000
_cell_length_c 9.18738000
_cell_angle_alpha 106.59599000
_cell_angle_beta 102.01874000
_cell_angle_gamma 92.58965000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 102.90071772
_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 0.95911875 1.10136531 0.44394086 1
C C1 1 0.88579136 1.04009697 0.09899588 1
C C2 1 0.12626706 0.64155583 0.58180151 1
C C3 1 0.28776465 0.73170657 0.88384000 1
C C4 1 0.03492939 0.40611700 0.41725608 1
C C5 1 0.87225373 0.53319616 0.09167492 1
C C6 1 0.78901521 0.05920245 0.76673835 1
C C7 1 0.61221041 0.90602260 0.29243635 1
C C8 1 0.71330398 0.23143741 0.00954043 1
C C9 1 0.43907687 0.09757625 0.20278151 1
C C10 1 0.48884486 0.40145296 0.31357376 1
C C11 1 0.64801407 0.82930985 0.60479446 1
C C12 1 0.53540776 0.08104242 0.53555442 1
C C13 1 0.36506689 0.03769877 0.85785937 1
C C14 1 0.19692772 0.49870032 0.72018574 1
C C15 1 0.83296483 0.73572602 0.98783133 1
C C16 1 0.67477721 0.31100141 0.69750807 1
C C17 1 0.45261448 0.60419019 0.21006426 1
| -154.086754 |
9,618 | C-141016-4064-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42537000
_cell_length_b 3.84332000
_cell_length_c 5.54390000
_cell_angle_alpha 84.23028000
_cell_angle_beta 64.13003000
_cell_angle_gamma 71.78200000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.12882377
_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 0.69207194 0.96379480 0.31393026 1
C C1 1 0.58141456 0.74123919 0.53649177 1
C C2 1 -0.08525041 0.40791311 0.86983120 1
C C3 1 0.35873690 0.29712089 -0.01940917 1
C C4 1 1.02548831 0.63035495 0.64721339 1
C C5 1 0.24799819 0.07467904 0.20320864 1
| -154.395557 |
9,919 | C-170360-9481-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48061000
_cell_length_b 5.09060000
_cell_length_c 4.84144000
_cell_angle_alpha 98.10666000
_cell_angle_beta 104.80551000
_cell_angle_gamma 136.97374000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99813416
_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 1.08507191 0.82774346 0.22935111 1
C C1 1 0.71418050 0.77125936 0.65768070 1
C C2 1 0.08197503 0.11545553 0.36031494 1
C C3 1 0.46191870 0.24446921 0.73328253 1
C C4 1 0.82971322 0.58866537 0.43591676 1
C C5 1 0.45882181 0.53218128 0.86424635 1
| -154.313718 |
6,050 | C-57124-393-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50399000
_cell_length_b 3.29774000
_cell_length_c 6.51456000
_cell_angle_alpha 93.70882000
_cell_angle_beta 80.15337000
_cell_angle_gamma 112.20244000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.07176373
_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 0.18038710 0.39503604 1.00878493 1
C C1 1 1.02774982 0.39461860 0.33918232 1
C C2 1 0.63143127 0.03470718 0.70455720 1
C C3 1 -0.10967122 0.39362528 0.54665284 1
C C4 1 0.92462266 1.03609762 0.18121152 1
C C5 1 -0.00771546 0.75118842 0.70448470 1
C C6 1 0.73623812 0.39376407 0.87798114 1
C C7 1 0.28576311 0.75279748 0.18112734 1
| -154.110611 |
9,910 | C-113034-7981-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43158000
_cell_length_b 6.10976000
_cell_length_c 6.68903000
_cell_angle_alpha 135.98102000
_cell_angle_beta 112.10212000
_cell_angle_gamma 89.59741000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.37481784
_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 0.14240532 0.35615112 0.17643975 1
C C1 1 0.39172203 -0.14417438 0.92571296 1
C C2 1 0.05745109 0.18820088 0.59125129 1
C C3 1 0.80758148 0.68826323 0.84138622 1
C C4 1 -0.10819906 0.85585572 0.42581607 1
C C5 1 0.30830426 0.68861342 0.34213997 1
C C6 1 0.64110830 0.35553696 0.67509548 1
C C7 1 0.55840898 0.18867495 0.09226515 1
| -154.461205 |
240 | C-157715-9420-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35164000
_cell_length_b 4.34583000
_cell_length_c 4.92196000
_cell_angle_alpha 100.78745000
_cell_angle_beta 102.56438000
_cell_angle_gamma 118.57412000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.79659544
_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 0.37306456 0.50226054 0.50079901 1
C C1 1 0.45453282 0.72640491 0.07182354 1
C C2 1 0.23992357 0.43765479 0.77105884 1
C C3 1 0.05659725 0.52228146 0.23445932 1
C C4 1 -0.17891981 0.86099677 0.57777188 1
C C5 1 0.38657827 0.16865198 0.36164055 1
C C6 1 0.69048047 0.15516234 0.63476587 1
C C7 1 0.34186661 0.12667513 0.80460991 1
C C8 1 0.91835871 0.81197384 0.29335802 1
C C9 1 0.55478454 0.13259553 0.10387947 1
| -154.118785 |
9,306 | C-142803-3273-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47529000
_cell_length_b 4.43794000
_cell_length_c 5.96580000
_cell_angle_alpha 90.87552000
_cell_angle_beta 78.00539000
_cell_angle_gamma 56.15992000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.54818493
_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 0.28414520 0.96334590 0.68248436 1
C C1 1 0.68346502 0.32651658 0.15880795 1
C C2 1 0.83449608 0.07950453 0.34929884 1
C C3 1 0.24412161 0.67188644 0.34643276 1
C C4 1 0.32636559 0.25075310 0.02420296 1
C C5 1 0.13326465 0.20931870 0.49158882 1
C C6 1 0.63942881 1.04061681 -0.18314097 1
C C7 1 0.72393903 0.61735584 0.49538257 1
| -154.171406 |
8,915 | C-13939-9611-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47477000
_cell_length_b 4.80630000
_cell_length_c 4.65571000
_cell_angle_alpha 79.32863000
_cell_angle_beta 95.93394000
_cell_angle_gamma 104.22805000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.92865391
_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 0.74999042 0.86732900 0.44718594 1
C C1 1 -0.00463694 -0.03786787 0.68964418 1
C C2 1 -0.00334157 0.26891874 0.68756127 1
C C3 1 1.24238184 0.36170965 0.93061481 1
C C4 1 -0.24639927 0.35983446 0.44765033 1
C C5 1 0.36392009 0.61396226 0.05564750 1
C C6 1 0.23806390 0.86916652 0.92953223 1
C C7 1 0.61489434 0.11252814 0.31196965 1
C C8 1 0.62858095 0.61496822 0.32193463 1
C C9 1 0.37504734 1.11547367 0.06619177 1
| -154.198265 |
8,395 | C-170894-4901-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46044000
_cell_length_b 3.86398000
_cell_length_c 9.03630000
_cell_angle_alpha 93.26430000
_cell_angle_beta 82.23272000
_cell_angle_gamma 89.95038000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 84.97943491
_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 0.84464074 0.12132775 0.38423509 1
C C1 1 0.38503295 0.57568519 0.29358501 1
C C2 1 -0.02655929 0.17144708 0.10915457 1
C C3 1 0.08677449 0.63532232 0.88584752 1
C C4 1 0.69690943 0.37908705 0.67377411 1
C C5 1 0.34565839 -0.08505258 0.38251867 1
C C6 1 0.55823006 0.77053263 0.94094322 1
C C7 1 0.15822962 0.43206787 0.74791669 1
C C8 1 0.50127079 1.03836058 0.05458517 1
C C9 1 0.78090208 0.41678817 0.50958681 1
C C10 1 0.30232041 0.59792255 0.46474894 1
C C11 1 0.90501253 0.37914871 0.25228040 1
| -154.181977 |
2,564 | C-57135-1753-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51409000
_cell_length_b 4.74641000
_cell_length_c 6.46054000
_cell_angle_alpha 80.07373000
_cell_angle_beta 77.10468000
_cell_angle_gamma 70.71323000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.52206435
_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 0.80605415 0.74368742 0.56651470 1
C C1 1 0.79971839 0.69462463 0.13795444 1
C C2 1 -0.11389525 0.78857588 0.89585415 1
C C3 1 0.93876681 0.36834872 0.22775450 1
C C4 1 0.09433555 0.15395127 1.05467669 1
C C5 1 0.15422166 0.85920787 0.19882113 1
C C6 1 0.65160702 0.36659515 0.72561546 1
C C7 1 1.19314578 0.41657912 0.58003016 1
C C8 1 0.67393785 0.13422162 0.91633805 1
C C9 1 0.79125981 -0.04870340 0.40524737 1
C C10 1 0.50449526 0.69132571 0.78847402 1
C C11 1 0.43515606 0.27681081 0.36927703 1
| -154.087236 |
4,844 | C-41288-1079-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47505000
_cell_length_b 3.72206000
_cell_length_c 4.24818000
_cell_angle_alpha 64.02253000
_cell_angle_beta 90.00515000
_cell_angle_gamma 90.00874000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.18144628
_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 0.55222650 1.11135437 0.62591304 1
C C1 1 0.05213912 0.31415557 0.40319784 1
C C2 1 1.05228782 0.15707273 0.12527369 1
C C3 1 0.55222164 0.26786051 0.90392026 1
C C4 1 0.55225061 0.70268955 0.62603035 1
C C5 1 0.05221331 0.72265847 0.40300122 1
| -154.289958 |
9,349 | C-56497-2641-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81086000
_cell_length_b 4.68742000
_cell_length_c 3.92523000
_cell_angle_alpha 83.74416000
_cell_angle_beta 102.38668000
_cell_angle_gamma 58.27004000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.13450957
_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 0.20271638 0.49607946 0.09443659 1
C C1 1 0.86787228 0.82809838 0.09667245 1
C C2 1 0.61809408 0.32797554 0.34643852 1
C C3 1 0.36787228 0.82809838 0.59667245 1
C C4 1 -0.04658064 0.99626552 0.34414313 1
C C5 1 0.11809408 0.32797554 0.84643852 1
C C6 1 0.45341936 0.99626552 0.84414313 1
C C7 1 0.70271638 0.49607946 0.59443659 1
| -154.423356 |
4,670 | C-189709-289-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46552000
_cell_length_b 3.38834000
_cell_length_c 5.26162000
_cell_angle_alpha 88.38927000
_cell_angle_beta 90.00270000
_cell_angle_gamma 111.38352000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.91117183
_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 -0.01603880 0.12199544 0.97000033 1
C C1 1 0.57542293 0.30417959 0.84395175 1
C C2 1 0.16974903 0.48846692 0.16827812 1
C C3 1 0.13230258 0.41551769 0.44326963 1
C C4 1 0.61274734 0.37526824 0.56922924 1
C C5 1 0.76195772 0.67242941 0.04360343 1
| -154.161898 |
9,537 | C-184082-7687-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48011000
_cell_length_b 3.60034000
_cell_length_c 8.35396000
_cell_angle_alpha 68.98719000
_cell_angle_beta 63.53570000
_cell_angle_gamma 69.84277000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.79387919
_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 1.04748721 0.38259024 0.60663569 1
C C1 1 0.79911978 0.12944201 0.18892954 1
C C2 1 0.42558355 0.60300055 0.94693916 1
C C3 1 -0.15539112 0.68900917 0.30653081 1
C C4 1 0.53629213 0.52957347 0.23157642 1
C C5 1 0.22125207 0.91395280 0.64698650 1
C C6 1 0.46873165 0.16272904 0.06451437 1
C C7 1 0.57929126 0.60067231 0.51286428 1
C C8 1 0.69123101 0.69471280 0.74035429 1
C C9 1 0.73258215 0.76182091 1.02234623 1
| -154.177002 |
1,916 | C-96676-423-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46700000
_cell_length_b 5.70419000
_cell_length_c 6.65644000
_cell_angle_alpha 70.45225000
_cell_angle_beta 92.76872000
_cell_angle_gamma 86.14646000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 87.82252165
_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 1.14859428 0.20785766 0.46681520 1
C C1 1 0.56937089 0.43554629 0.89891579 1
C C2 1 -0.04678528 0.46600118 0.43419881 1
C C3 1 0.23293687 0.76749548 0.14486914 1
C C4 1 0.65418858 0.35741615 0.13272171 1
C C5 1 0.22240314 0.91024681 0.90984525 1
C C6 1 0.75143024 0.59402925 0.20579921 1
C C7 1 1.04651776 0.48439235 0.79444511 1
C C8 1 0.74291021 0.85939270 0.44678451 1
C C9 1 0.70811886 0.96109602 0.80239260 1
C C10 1 0.68701069 0.05561556 0.56490615 1
C C11 1 -0.08093075 0.59347278 0.56645016 1
C C12 1 0.17606599 0.21018327 0.23502269 1
C C13 1 0.21926513 0.92551551 0.29733617 1
| -154.128731 |
3,265 | C-72705-6142-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46110000
_cell_length_b 3.63231000
_cell_length_c 4.48912000
_cell_angle_alpha 106.32040000
_cell_angle_beta 95.40234000
_cell_angle_gamma 116.56202000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 33.29979798
_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 0.72205274 0.62111687 0.08476575 1
C C1 1 -0.15315507 1.03472154 0.64066922 1
C C2 1 0.41442186 0.89495435 0.08500829 1
C C3 1 0.88271971 0.28091751 0.40652925 1
C C4 1 0.45271604 0.14098294 0.85124214 1
C C5 1 0.57490130 0.55440429 0.40651475 1
| -154.203394 |
5,248 | C-76044-1310-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58231000
_cell_length_b 4.33945000
_cell_length_c 4.64040000
_cell_angle_alpha 93.14371000
_cell_angle_beta 98.86522000
_cell_angle_gamma 122.24174000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.46799466
_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 0.34266155 0.39822961 0.20044059 1
C C1 1 -0.12711686 0.48883124 0.72275758 1
C C2 1 0.87366603 0.16461836 0.72195798 1
C C3 1 0.11505146 0.78505936 -0.03179637 1
C C4 1 0.11350997 0.10875458 -0.03050535 1
C C5 1 0.65063760 0.55184624 0.48787789 1
C C6 1 0.65109936 0.87828846 0.48739744 1
C C7 1 0.34335598 0.72445584 0.19982575 1
| -154.082983 |
8,180 | C-102881-6389-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43763000
_cell_length_b 3.43667000
_cell_length_c 4.91499000
_cell_angle_alpha 56.78377000
_cell_angle_beta 79.11279000
_cell_angle_gamma 86.86147000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.61998172
_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 0.49328151 0.33974033 0.65208773 1
C C1 1 0.02647208 -0.25252111 0.23106205 1
C C2 1 1.01455788 0.86050315 0.65240550 1
C C3 1 0.12322245 0.03038345 0.85327805 1
C C4 1 0.79839146 0.26586849 0.42054694 1
C C5 1 0.68961013 0.09553858 0.21990459 1
C C6 1 0.31814069 0.78697802 0.42074140 1
C C7 1 0.78587630 0.37883860 0.84195004 1
| -154.184946 |
8,370 | C-40093-9787-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48043000
_cell_length_b 3.68852000
_cell_length_c 4.21530000
_cell_angle_alpha 75.24540000
_cell_angle_beta 89.92565000
_cell_angle_gamma 70.38860000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98079352
_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 0.49229699 -0.00684478 0.78723103 1
C C1 1 0.27177738 0.43813636 0.58123234 1
C C2 1 0.23200693 0.51049605 0.21599010 1
C C3 1 1.01171886 -0.04470485 0.00987521 1
C C4 1 0.69338211 0.59475921 0.71243450 1
C C5 1 0.81053562 0.35354460 0.08496403 1
| -154.306558 |
3,457 | C-34627-4459-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43877000
_cell_length_b 5.19357000
_cell_length_c 4.68967000
_cell_angle_alpha 123.63687000
_cell_angle_beta 74.87744000
_cell_angle_gamma 90.03076000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.96874078
_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 0.86618180 1.05770858 0.67538288 1
C C1 1 1.26409856 0.79020660 -0.12216407 1
C C2 1 0.36639240 0.23474849 0.67552557 1
C C3 1 0.46571972 0.58814424 0.47316876 1
C C4 1 0.52357388 0.26409795 0.36113207 1
C C5 1 0.01878605 0.69738582 0.36920039 1
C C6 1 0.20782530 0.57831116 -0.01009980 1
C C7 1 0.71195809 0.00378606 -0.01799170 1
| -154.16781 |
9,689 | C-41318-6901-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51411000
_cell_length_b 4.83329000
_cell_length_c 3.51881000
_cell_angle_alpha 68.68183000
_cell_angle_beta 60.01713000
_cell_angle_gamma 43.34351000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.53189735
_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 0.58878814 0.66367413 0.10323220 1
C C1 1 0.61765688 0.32990941 0.10300817 1
C C2 1 0.19050542 0.83011791 0.56691985 1
C C3 1 0.55222094 0.16354864 0.56710666 1
C C4 1 0.21940564 0.49675036 0.87075170 1
C C5 1 0.25512288 0.99677555 0.79942102 1
| -154.40826 |
3,181 | C-184033-8328-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48195000
_cell_length_b 4.89723000
_cell_length_c 3.68806000
_cell_angle_alpha 113.04102000
_cell_angle_beta 70.34245000
_cell_angle_gamma 120.48681000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00690881
_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 0.66465694 0.55427792 -0.22552109 1
C C1 1 0.35091381 0.98265812 0.25901000 1
C C2 1 0.64106405 0.85183444 0.41618700 1
C C3 1 0.36685160 0.77609561 0.81358502 1
C C4 1 0.39008775 0.47856193 0.17239076 1
C C5 1 0.68140946 0.34780009 0.32870800 1
| -154.311532 |
7,660 | C-80166-8785-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41897000
_cell_length_b 4.59935000
_cell_length_c 14.73729000
_cell_angle_alpha 48.50410000
_cell_angle_beta 89.99132000
_cell_angle_gamma 74.75040000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 114.99333047
_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 0.65988723 0.77874177 -0.09003092 1
C C1 1 0.88042824 0.34250938 0.36361182 1
C C2 1 0.78243446 0.53243507 0.70202497 1
C C3 1 0.35890772 1.38205057 0.49767865 1
C C4 1 0.59511699 -0.08213689 -0.02082920 1
C C5 1 0.42519767 0.26674958 0.12559626 1
C C6 1 0.36255247 0.37751985 0.87705042 1
C C7 1 0.22044667 0.65532397 0.89682022 1
C C8 1 0.87527442 0.34956597 0.45734306 1
C C9 1 -0.20056356 0.49354287 0.61509814 1
C C10 1 0.31760617 0.45710413 0.57570312 1
C C11 1 0.29615351 0.50446653 0.75522245 1
C C12 1 0.35405861 0.39792592 0.30512564 1
C C13 1 1.02045376 0.07558848 0.14484310 1
C C14 1 0.20443883 0.70110246 0.06926557 1
C C15 1 1.20566242 0.69899495 0.16903881 1
| -154.082572 |
4,752 | C-57126-7464-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48465000
_cell_length_b 4.08697000
_cell_length_c 4.67830000
_cell_angle_alpha 96.69096000
_cell_angle_beta 105.43495000
_cell_angle_gamma 89.99133000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.45774601
_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 0.62251970 0.12983361 0.70779524 1
C C1 1 0.73602533 0.43590943 0.93907452 1
C C2 1 0.90777449 0.36789444 0.27996260 1
C C3 1 0.23511013 0.66268576 0.93756646 1
C C4 1 0.45141329 0.19748035 0.36602910 1
C C5 1 0.39249832 0.84163153 0.25198577 1
C C6 1 -0.03483021 0.72344618 0.39622341 1
C C7 1 0.12381115 -0.09523229 0.71061911 1
| -154.36759 |
928 | C-106848-5207-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46025000
_cell_length_b 6.66705000
_cell_length_c 5.62000000
_cell_angle_alpha 86.45906000
_cell_angle_beta 90.00063000
_cell_angle_gamma 90.01219000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.00668089
_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 0.88311482 0.62862909 0.12738928 1
C C1 1 0.38332649 -0.02332536 0.08748555 1
C C2 1 0.88337215 0.39832823 0.07275185 1
C C3 1 0.38322066 0.60542080 0.54758024 1
C C4 1 -0.11667448 0.02834773 0.23300902 1
C C5 1 0.88305023 0.89007353 0.67268386 1
C C6 1 -0.11690252 0.87932110 0.42272608 1
C C7 1 0.88340128 0.28294002 0.55664361 1
C C8 1 0.38311867 0.76678875 0.74881051 1
C C9 1 -0.11683414 0.66452988 0.39378157 1
C C10 1 0.38341538 0.34658384 0.92539647 1
C C11 1 0.38331679 0.12491723 0.88315479 1
C C12 1 0.88323777 0.24567599 0.29513702 1
C C13 1 0.38312009 0.73916718 0.02083244 1
C C14 1 0.88329984 0.09909586 0.73698257 1
C C15 1 0.38330778 0.39561554 0.64518984 1
| -154.189446 |
6,147 | C-40095-5757-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44845000
_cell_length_b 5.51003000
_cell_length_c 5.75826000
_cell_angle_alpha 123.98626000
_cell_angle_beta 77.73961000
_cell_angle_gamma 102.79795000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 62.43623605
_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 0.20086832 0.51457018 0.80651765 1
C C1 1 0.91646955 1.07730139 -0.06564816 1
C C2 1 0.63612547 0.94966687 0.36279743 1
C C3 1 1.06633302 -0.11056910 0.44158160 1
C C4 1 0.47664658 0.26831580 0.00361318 1
C C5 1 0.92129099 0.79319757 0.64449754 1
C C6 1 0.35489377 0.32812065 0.31403316 1
C C7 1 0.35187731 0.61188737 0.60400761 1
C C8 1 0.79283203 0.13659714 0.24475486 1
C C9 1 0.63037046 0.45434074 0.88523433 1
| -154.170331 |
7,945 | C-106859-2905-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55569000
_cell_length_b 4.61689000
_cell_length_c 7.96035000
_cell_angle_alpha 84.84338000
_cell_angle_beta 80.59757000
_cell_angle_gamma 56.70930000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 77.45833300
_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 0.46451533 0.55971432 0.66411415 1
C C1 1 0.86979155 1.07199864 0.83053739 1
C C2 1 0.28209847 0.93285087 0.27839852 1
C C3 1 0.29492766 0.56066291 1.00304770 1
C C4 1 0.86993124 0.43712220 0.09757179 1
C C5 1 0.24957980 1.05731781 0.09761002 1
C C6 1 0.65490671 0.56135575 0.27829643 1
C C7 1 0.92115147 -0.06603021 0.00310261 1
C C8 1 0.51955165 0.42291476 0.83048276 1
C C9 1 0.82862637 0.24750103 0.55779939 1
C C10 1 -0.08313683 0.24704623 0.38183681 1
C C11 1 0.08799037 0.93546408 0.66421142 1
| -154.066383 |
9,469 | C-80195-4794-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21518000
_cell_length_b 4.34372000
_cell_length_c 5.40558000
_cell_angle_alpha 66.34178000
_cell_angle_beta 62.53084000
_cell_angle_gamma 65.67279000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.91417077
_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 0.84073484 0.42968573 0.56890880 1
C C1 1 -0.15143382 -0.00890253 0.09112656 1
C C2 1 -0.15216955 0.60626877 0.86117714 1
C C3 1 0.84413266 0.37024730 0.33730229 1
C C4 1 0.84603612 0.66521318 0.09236434 1
C C5 1 0.83565873 0.75651398 0.57041269 1
C C6 1 0.85309073 0.27938417 0.85961519 1
C C7 1 0.84157230 1.04435950 0.33845518 1
| -154.071465 |
6,610 | C-80172-9169-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43143000
_cell_length_b 3.12283000
_cell_length_c 7.97503000
_cell_angle_alpha 86.85306000
_cell_angle_beta 84.66332000
_cell_angle_gamma 75.69941000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.39123603
_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 0.02807374 0.71715430 0.47113757 1
C C1 1 1.02843829 1.05051533 0.13762554 1
C C2 1 0.52807699 -0.03298631 0.22113282 1
C C3 1 0.02791889 0.21787840 -0.02876554 1
C C4 1 0.52827834 0.30131741 0.88769060 1
C C5 1 0.52783092 0.46802481 0.72123773 1
C C6 1 0.52857472 0.80010105 0.38757224 1
C C7 1 1.02838352 0.55096142 0.63765053 1
| -154.463485 |
9,611 | C-177246-5869-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45451000
_cell_length_b 4.84306000
_cell_length_c 6.28397000
_cell_angle_alpha 112.69884000
_cell_angle_beta 89.97635000
_cell_angle_gamma 90.00274000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.91388000
_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 -0.03867744 0.93796679 0.40561116 1
C C1 1 -0.03810928 0.56425317 0.65885526 1
C C2 1 0.46149737 -0.20395785 0.25424748 1
C C3 1 0.46141922 0.46194449 0.16912061 1
C C4 1 0.46183234 0.32426238 0.89501256 1
C C5 1 -0.03871500 0.32058763 0.22901334 1
C C6 1 0.96181274 0.86160335 0.61595431 1
C C7 1 -0.03844288 0.02636348 0.03206016 1
C C8 1 -0.03876816 0.27802213 0.44794932 1
C C9 1 0.46185503 0.57316352 0.81031102 1
C C10 1 0.96186692 0.12338467 0.83482044 1
C C11 1 0.46153875 0.85507285 0.03218484 1
| -154.207088 |
1,039 | C-76012-3178-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43563000
_cell_length_b 3.45784000
_cell_length_c 5.76745000
_cell_angle_alpha 104.74738000
_cell_angle_beta 126.62032000
_cell_angle_gamma 93.96774000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.97805980
_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 0.30701460 0.57923312 0.95640178 1
C C1 1 0.10010311 0.18031065 0.43566359 1
C C2 1 -0.09626930 0.32326182 0.61251094 1
C C3 1 0.69702023 0.92436384 1.09167636 1
C C4 1 0.45177681 0.52259525 0.44549679 1
C C5 1 0.21284747 0.41865314 0.11837268 1
C C6 1 0.55197550 0.98058120 0.60244919 1
C C7 1 0.79269247 0.08368469 0.92962557 1
| -154.131126 |
4,847 | C-170329-7952-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42386000
_cell_length_b 4.18583000
_cell_length_c 5.71945000
_cell_angle_alpha 133.17924000
_cell_angle_beta 89.94463000
_cell_angle_gamma 90.04677000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.31552433
_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 0.63404478 0.29940835 0.51793130 1
C C1 1 1.13391384 0.70586942 0.42363919 1
C C2 1 0.13380185 0.89398243 1.01703142 1
C C3 1 0.63397685 0.89360467 0.45790023 1
C C4 1 0.63381380 0.70441083 0.86425547 1
C C5 1 0.13423248 0.29994750 0.36286090 1
| -154.261728 |
3,608 | C-34639-131-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42936000
_cell_length_b 4.39322000
_cell_length_c 8.56911000
_cell_angle_alpha 40.92774000
_cell_angle_beta 93.79062000
_cell_angle_gamma 103.12204000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.54681346
_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 1.12873534 0.57187346 0.70583268 1
C C1 1 0.21176405 0.32258906 0.12166557 1
C C2 1 0.37874021 0.82187765 -0.04411839 1
C C3 1 0.96177126 0.07256725 0.87166212 1
C C4 1 0.46176351 0.57259891 0.37162976 1
C C5 1 0.62873589 0.07188711 0.20587611 1
C C6 1 0.71176658 0.82258557 0.62161195 1
C C7 1 0.87872965 0.32188458 0.45583451 1
| -154.441978 |
8,993 | C-28232-5757-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47512000
_cell_length_b 3.72190000
_cell_length_c 4.24882000
_cell_angle_alpha 63.99898000
_cell_angle_beta 89.98928000
_cell_angle_gamma 90.00399000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.17917859
_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 0.80960448 0.90434124 0.71185902 1
C C1 1 0.80968430 0.33917659 0.43392392 1
C C2 1 0.30970863 0.44953895 0.21268947 1
C C3 1 0.30955625 0.29268464 0.93467416 1
C C4 1 0.81015850 0.49558685 0.71201433 1
C C5 1 0.30920214 0.88403433 0.93482951 1
| -154.287564 |
5,029 | C-34633-9015-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42639000
_cell_length_b 4.87527000
_cell_length_c 4.45426000
_cell_angle_alpha 96.33508000
_cell_angle_beta 113.45913000
_cell_angle_gamma 97.60803000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 66.55891576
_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 0.27120777 0.59645979 0.71182284 1
C C1 1 0.12366564 0.71726869 0.19166154 1
C C2 1 -0.21608808 0.49351241 0.46453252 1
C C3 1 0.35547752 0.82972735 0.98457366 1
C C4 1 0.85524862 0.43055758 1.14047444 1
C C5 1 0.77206317 -0.00419347 0.55611086 1
C C6 1 0.50439077 0.70944488 0.50566117 1
C C7 1 0.53322802 0.23839660 0.51008272 1
C C8 1 0.84293539 0.93231863 0.23179841 1
C C9 1 0.17246552 0.09210759 0.87722278 1
C C10 1 0.09269096 0.18704496 0.18572115 1
C C11 1 0.45503230 0.33478220 0.81918541 1
| -154.329358 |
3,880 | C-172926-5427-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44299000
_cell_length_b 5.62913000
_cell_length_c 7.30702000
_cell_angle_alpha 115.21405000
_cell_angle_beta 90.06579000
_cell_angle_gamma 102.32012000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 88.33494110
_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 0.82292455 0.75711324 0.86264564 1
C C1 1 0.39187187 0.89663236 -0.01205196 1
C C2 1 0.66649747 0.43500222 1.02436610 1
C C3 1 0.24286046 0.59084508 0.15321318 1
C C4 1 0.04040252 0.17473428 0.50259001 1
C C5 1 0.81538504 0.74552191 0.65785597 1
C C6 1 0.29344335 0.69941081 0.55626930 1
C C7 1 0.67064956 0.43932057 0.81936290 1
C C8 1 0.38135257 0.86806559 0.18363609 1
C C9 1 0.11261165 0.32052957 0.70328591 1
C C10 1 0.20699376 0.51671623 0.33627600 1
C C11 1 0.54412364 0.19283751 1.06334461 1
C C12 1 0.61834731 0.33475184 0.28801503 1
C C13 1 0.51547545 0.12478550 0.37664551 1
| -154.113709 |
464 | C-72738-5062-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43882000
_cell_length_b 4.22642000
_cell_length_c 6.52930000
_cell_angle_alpha 89.87154000
_cell_angle_beta 100.73542000
_cell_angle_gamma 89.98938000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.12252826
_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 0.62079147 0.69740460 0.86905071 1
C C1 1 0.29019392 0.09462211 0.21909590 1
C C2 1 1.11543029 0.54024185 0.85710953 1
C C3 1 0.07906878 0.20119386 0.79149114 1
C C4 1 0.41268836 0.69850730 0.46299529 1
C C5 1 0.40572384 1.04996084 0.44986061 1
C C6 1 0.62579294 1.04828146 0.88499605 1
C C7 1 0.91994064 0.54162419 0.47778321 1
C C8 1 0.73807433 1.09364014 0.11474141 1
C C9 1 0.95338391 0.20186374 0.54390935 1
| -154.255357 |
115 | C-172943-9308-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42963000
_cell_length_b 2.43018000
_cell_length_c 8.47889000
_cell_angle_alpha 96.26243000
_cell_angle_beta 87.16325000
_cell_angle_gamma 120.01217000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.09114934
_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 0.47037103 0.28708056 0.67985221 1
C C1 1 0.53214246 0.14676613 0.34717535 1
C C2 1 0.39850749 0.44857831 0.01239148 1
C C3 1 0.80402548 0.95373810 0.67989462 1
C C4 1 0.19972032 0.48016730 0.34677534 1
C C5 1 0.06556172 0.78239099 0.01243480 1
| -154.463074 |
2,682 | C-134219-5441-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11560000
_cell_length_b 4.26447000
_cell_length_c 4.87268000
_cell_angle_alpha 102.02816000
_cell_angle_beta 112.53873000
_cell_angle_gamma 76.89796000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.70520492
_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 0.86035002 0.64916963 0.11917909 1
C C1 1 0.54904209 0.65520949 0.80804566 1
C C2 1 0.17693819 0.33784750 0.12437654 1
C C3 1 0.54619463 0.20246863 0.35825467 1
C C4 1 0.86208673 0.89114560 0.36257849 1
C C5 1 0.17475425 0.88507984 0.67506060 1
C C6 1 1.04802831 0.17644591 0.83578017 1
C C7 1 0.67506427 0.36358249 0.64718179 1
| -154.186079 |
2,988 | C-27855-9019-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47761000
_cell_length_b 6.96288000
_cell_length_c 8.17438000
_cell_angle_alpha 84.19439000
_cell_angle_beta 84.08175000
_cell_angle_gamma 88.12882000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 139.51241622
_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 1.08295984 0.04264537 0.26384938 1
C C1 1 -0.14393983 0.73387632 0.41716661 1
C C2 1 0.58874048 0.41905424 0.91371442 1
C C3 1 0.31529008 0.40797144 0.51901177 1
C C4 1 0.31246260 0.63711472 0.50100920 1
C C5 1 -0.54647257 0.26529513 0.39305549 1
C C6 1 0.98739178 0.95781555 0.43932533 1
C C7 1 -0.80434239 0.64184773 0.70382295 1
C C8 1 0.58543164 0.00565824 0.00527848 1
C C9 1 0.50104997 0.06172723 0.50083256 1
C C10 1 1.00057690 0.37542159 0.13338719 1
C C11 1 0.68557023 0.51724234 0.74605225 1
C C12 1 -0.25160015 0.35540645 0.62644175 1
C C13 1 0.12153651 0.81289387 0.82294332 1
C C14 1 1.08747763 0.10159599 0.93442858 1
C C15 1 0.84065161 0.75484848 0.21486909 1
C C16 1 0.42264313 0.69114642 0.11738618 1
C C17 1 0.56968311 0.81025120 0.93889447 1
C C18 1 0.49316088 0.48944846 1.08865538 1
C C19 1 0.63443102 0.97209373 0.18590794 1
C C20 1 1.11474228 0.04430895 0.76218417 1
C C21 1 0.00136382 0.25299874 0.28948391 1
C C22 1 0.62740006 0.12224326 0.67040976 1
C C23 1 1.07453348 0.30416927 -0.04174221 1
| -154.074015 |
1,889 | C-9603-8567-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43099000
_cell_length_b 3.97691000
_cell_length_c 8.41047000
_cell_angle_alpha 134.73249000
_cell_angle_beta 89.99991000
_cell_angle_gamma 90.03629000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.76333827
_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 0.86850291 0.68708171 0.62229724 1
C C1 1 0.36851555 0.69063315 0.54010645 1
C C2 1 0.36856515 0.68665435 0.87196849 1
C C3 1 0.36836012 0.68884001 0.37286935 1
C C4 1 0.36842771 -0.30977871 1.03979375 1
C C5 1 0.86836561 0.69115011 0.29029015 1
C C6 1 -0.13156472 0.68850261 1.12256634 1
C C7 1 0.86856687 0.68957498 0.78957203 1
| -154.470858 |
237 | C-176641-3686-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48125000
_cell_length_b 5.23310000
_cell_length_c 5.23859000
_cell_angle_alpha 97.80265000
_cell_angle_beta 109.71614000
_cell_angle_gamma 109.68620000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.85473210
_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 0.79585586 0.39138849 1.05479474 1
C C1 1 0.40756386 0.63538393 0.77516964 1
C C2 1 0.50951107 0.08078199 0.03654059 1
C C3 1 0.79708424 0.10012154 0.34704565 1
C C4 1 0.48166506 0.28162781 0.45229482 1
C C5 1 0.40928518 0.82126167 0.59215999 1
C C6 1 0.77311801 0.81402143 0.42374165 1
C C7 1 0.48177627 0.49782014 1.23664508 1
C C8 1 0.79259286 -0.05631463 0.90011256 1
C C9 1 0.77122579 0.46664512 0.76717638 1
| -154.106749 |
3,918 | C-145298-5550-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26614000
_cell_length_b 3.42810000
_cell_length_c 4.73993000
_cell_angle_alpha 114.68500000
_cell_angle_beta 89.99069000
_cell_angle_gamma 90.05217000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.22154623
_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 0.30654489 0.49621272 0.22633632 1
C C1 1 0.08729912 1.15931565 0.69513766 1
C C2 1 0.80623403 0.96478050 0.86121042 1
C C3 1 0.23746146 0.96450384 0.36108148 1
C C4 1 0.45925056 0.30147657 0.89243227 1
C C5 1 0.95906260 0.15938234 0.19499269 1
C C6 1 0.58740500 0.30173579 0.39234203 1
C C7 1 0.73788254 0.49635798 0.72643043 1
| -154.192716 |
9,177 | C-57155-7919-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44342000
_cell_length_b 6.29840000
_cell_length_c 8.19944000
_cell_angle_alpha 74.90790000
_cell_angle_beta 87.64291000
_cell_angle_gamma 102.64350000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 118.23317216
_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 -0.12439923 0.57653501 0.70883047 1
C C1 1 0.72050476 0.13824829 0.45890734 1
C C2 1 0.49195380 0.83950373 0.87468171 1
C C3 1 -0.37321449 0.52151616 0.02751694 1
C C4 1 0.01673875 0.78184327 0.55544780 1
C C5 1 0.29633132 0.44029648 0.73154166 1
C C6 1 0.60520197 0.74753862 0.06936432 1
C C7 1 1.04482735 0.39137678 0.05925138 1
C C8 1 1.30931073 0.04269695 0.13823665 1
C C9 1 0.16998905 0.20564927 0.78027322 1
C C10 1 0.99469761 0.61311757 0.33202865 1
C C11 1 1.12658747 0.79567144 0.16149446 1
C C12 1 0.59895386 0.08581256 0.80983680 1
C C13 1 0.28982238 0.25703442 0.43478601 1
C C14 1 0.88365776 0.15874156 0.11863194 1
C C15 1 0.42410808 0.49254980 0.37187942 1
C C16 1 0.90099013 0.70432833 0.85322302 1
C C17 1 0.58792819 0.90161777 0.51864951 1
| -154.115406 |
3,498 | C-189694-8518-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44417000
_cell_length_b 4.78386000
_cell_length_c 6.91081000
_cell_angle_alpha 123.96606000
_cell_angle_beta 100.17815000
_cell_angle_gamma 90.00947000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 65.47675083
_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 0.19731755 0.75669082 0.54148756 1
C C1 1 0.30373200 0.41656941 0.76395020 1
C C2 1 0.09273904 0.71942504 0.33337892 1
C C3 1 0.75921031 0.77480882 0.66626673 1
C C4 1 0.50201582 0.97322522 0.16264220 1
C C5 1 0.52936598 0.70064875 0.20829760 1
C C6 1 0.77980577 0.50214914 0.71169412 1
C C7 1 0.39299378 0.33439221 0.94535856 1
C C8 1 0.97421493 1.05834093 0.11003416 1
C C9 1 0.88467892 0.14073575 0.92889895 1
| -154.189859 |
8,217 | C-145317-4010-60 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94997000
_cell_length_b 3.38052000
_cell_length_c 4.81517000
_cell_angle_alpha 80.67868000
_cell_angle_beta 104.47462000
_cell_angle_gamma 107.87336000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.99709201
_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 0.55512704 0.85685138 0.67901014 1
C C1 1 0.46296958 1.29746926 0.15635807 1
C C2 1 0.22979967 0.52921816 0.67915222 1
C C3 1 0.78719031 0.62382562 0.15755959 1
C C4 1 0.07509439 0.68679782 0.39164079 1
C C5 1 0.16961072 0.24209797 -0.08822374 1
C C6 1 0.40033330 0.01457009 0.39185844 1
C C7 1 0.84447118 -0.08418670 0.91011029 1
| -154.076723 |
48 | C-113052-6214-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48858000
_cell_length_b 4.30508000
_cell_length_c 4.30372000
_cell_angle_alpha 80.39897000
_cell_angle_beta 90.00847000
_cell_angle_gamma 73.21869000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.46914301
_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 0.91723847 0.53206118 0.08757814 1
C C1 1 0.22883702 0.90718277 0.52488433 1
C C2 1 0.47918388 0.40715006 0.27481617 1
C C3 1 0.41720409 0.53210338 0.58757951 1
C C4 1 0.66689161 0.03209389 0.33764630 1
C C5 1 0.72887140 0.90714057 1.02488296 1
C C6 1 -0.02082693 0.40715635 0.77481396 1
C C7 1 1.16690242 1.03208759 0.83764851 1
| -154.544494 |
9,093 | C-80188-9960-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16343000
_cell_length_b 4.66864000
_cell_length_c 4.67039000
_cell_angle_alpha 103.72880000
_cell_angle_beta 116.26751000
_cell_angle_gamma 73.71408000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.85612747
_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 0.67494487 0.68409355 0.82913626 1
C C1 1 0.67750684 0.44614415 0.27588576 1
C C2 1 0.67601732 0.68863337 0.51749120 1
C C3 1 0.67668263 -0.02622757 0.99020208 1
C C4 1 0.67293529 0.00120461 0.51200078 1
C C5 1 -0.32069564 0.45070421 -0.03564392 1
C C6 1 0.67852362 0.13453466 0.28090494 1
C C7 1 0.67575527 0.16138061 0.80289199 1
| -154.205135 |
72 | C-142751-9264-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50114000
_cell_length_b 6.81314000
_cell_length_c 6.66857000
_cell_angle_alpha 58.65760000
_cell_angle_beta 84.99504000
_cell_angle_gamma 80.13537000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 95.61888286
_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 0.41091301 0.92203393 0.20721491 1
C C1 1 0.92178705 0.87209127 0.10280380 1
C C2 1 0.36577987 0.50865341 0.34899101 1
C C3 1 1.22291493 0.37177001 0.76834297 1
C C4 1 0.39290318 0.11537211 0.41087641 1
C C5 1 -0.08582294 1.00487991 0.83968040 1
C C6 1 0.90357973 0.61117574 0.18568093 1
C C7 1 0.16206687 0.58635534 0.52989473 1
C C8 1 0.40070264 0.26229115 0.48766340 1
C C9 1 0.48645099 0.86898492 0.60390851 1
C C10 1 -0.02248241 0.82352899 0.75828537 1
C C11 1 0.30795989 0.15267569 0.19007677 1
C C12 1 0.36704464 0.16110695 0.74353822 1
C C13 1 0.18081832 0.37356144 -0.02240865 1
C C14 1 0.56992103 0.73803311 0.47733261 1
C C15 1 0.01783848 0.58578723 -0.02342299 1
| -154.111134 |
10,017 | C-176648-5645-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43225000
_cell_length_b 3.10661000
_cell_length_c 6.40375000
_cell_angle_alpha 98.34620000
_cell_angle_beta 100.74018000
_cell_angle_gamma 110.28281000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.42125521
_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 0.88992724 0.15872495 0.09636148 1
C C1 1 0.22336180 0.15798885 0.76281991 1
C C2 1 0.66722987 1.15881365 0.65123546 1
C C3 1 0.00056308 0.15954358 0.31838653 1
C C4 1 0.55528039 0.15646281 0.42906268 1
C C5 1 0.33443851 0.16055757 0.98504504 1
| -154.450847 |
4,157 | C-172937-7452-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.59274000
_cell_length_b 5.50324000
_cell_length_c 3.64735000
_cell_angle_alpha 70.61201000
_cell_angle_beta 90.09803000
_cell_angle_gamma 118.57802000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.32777534
_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 0.58377808 0.57708430 0.10532665 1
C C1 1 0.08474177 0.07844321 0.54652460 1
C C2 1 0.39313583 0.38649910 0.89321286 1
C C3 1 0.08494628 0.07854626 0.16182782 1
C C4 1 0.39309687 0.38650868 0.50860059 1
C C5 1 0.89422457 0.88775725 0.94985417 1
| -154.088181 |
7,658 | C-53816-1600-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42712000
_cell_length_b 6.29244000
_cell_length_c 4.22893000
_cell_angle_alpha 129.27813000
_cell_angle_beta 89.97042000
_cell_angle_gamma 112.71405000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.34302410
_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 0.83310888 0.95848443 0.19286383 1
C C1 1 -0.10010670 0.52628195 0.32927127 1
C C2 1 0.31169808 0.93667473 0.32819075 1
C C3 1 0.25109889 0.87635615 0.61807562 1
C C4 1 0.89365608 0.01913660 0.90364823 1
C C5 1 0.24347706 0.36916875 0.19348520 1
| -154.304868 |
3,678 | C-56475-1508-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49586000
_cell_length_b 4.26657000
_cell_length_c 5.15268000
_cell_angle_alpha 61.11141000
_cell_angle_beta 90.03836000
_cell_angle_gamma 90.00564000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.04170830
_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 0.44299515 -0.07707319 0.74150558 1
C C1 1 -0.05694959 0.43538163 0.79511279 1
C C2 1 0.44323531 0.51453722 -0.07869718 1
C C3 1 0.94311252 0.42691663 0.37626125 1
C C4 1 0.44283775 0.93962685 0.42901066 1
C C5 1 -0.05711258 0.72860325 0.45582935 1
C C6 1 0.44285948 0.34782213 0.25025392 1
C C7 1 0.94291055 0.13377757 0.71518812 1
| -154.257461 |
8,751 | C-176659-6916-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50697000
_cell_length_b 3.63601000
_cell_length_c 4.82283000
_cell_angle_alpha 112.08926000
_cell_angle_beta 97.45020000
_cell_angle_gamma 122.05717000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.84493903
_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 0.44335851 0.19012561 0.11392565 1
C C1 1 0.44559883 0.84656950 0.42333488 1
C C2 1 0.44705367 0.25154058 0.61391968 1
C C3 1 0.44438878 0.80851468 0.11490306 1
C C4 1 0.44293394 0.40354361 0.92431826 1
C C5 1 0.44662909 0.46495858 0.42431229 1
| -154.116134 |
7,303 | C-170920-9068-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43191000
_cell_length_b 6.41950000
_cell_length_c 7.95403000
_cell_angle_alpha 46.66612000
_cell_angle_beta 73.50491000
_cell_angle_gamma 78.97664000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.60274331
_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 1.02828585 0.48245744 0.27904307 1
C C1 1 -0.12934016 0.76340883 0.78203483 1
C C2 1 0.20323856 0.09633064 0.78280456 1
C C3 1 0.47159728 0.59272091 0.28056017 1
C C4 1 0.13849313 0.25995876 0.27971059 1
C C5 1 0.31407637 0.87377021 0.78349667 1
C C6 1 0.53682543 0.42986584 0.78244361 1
C C7 1 0.69489241 0.14945677 0.27861074 1
C C8 1 0.36106704 0.81551710 0.27956726 1
C C9 1 0.64716184 0.20700856 0.78351507 1
C C10 1 0.80512254 0.92637438 0.27994249 1
C C11 1 -0.01914517 0.54064125 0.78300274 1
| -154.454293 |
6,908 | C-145325-7931-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48132000
_cell_length_b 3.53568000
_cell_length_c 6.29385000
_cell_angle_alpha 86.63674000
_cell_angle_beta 89.88166000
_cell_angle_gamma 69.87825000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.74771154
_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 0.07803634 0.99316782 0.53622752 1
C C1 1 0.89852655 0.34765482 0.67825842 1
C C2 1 0.06443172 1.02175413 0.28464078 1
C C3 1 0.69268409 -0.23744249 0.28309264 1
C C4 1 0.70525396 0.73516989 0.53377117 1
C C5 1 0.37159919 0.40690952 1.01340451 1
C C6 1 0.87001766 0.40989713 0.14190364 1
C C7 1 0.39559119 0.35283289 0.80720583 1
| -154.130001 |
7,074 | C-170924-4524-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35056000
_cell_length_b 3.77567000
_cell_length_c 6.94876000
_cell_angle_alpha 70.09048000
_cell_angle_beta 66.61125000
_cell_angle_gamma 72.98993000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 74.58891729
_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 0.58729320 0.08565979 0.14072991 1
C C1 1 0.28577786 0.14730561 0.35233106 1
C C2 1 0.35215136 0.19035576 -0.03505147 1
C C3 1 0.88519730 0.40334035 0.04109580 1
C C4 1 0.05423246 0.96269753 0.75270740 1
C C5 1 0.66898529 0.57077692 0.54247708 1
C C6 1 0.72680298 0.35080661 0.75488553 1
C C7 1 0.35444184 0.90130426 0.54095664 1
C C8 1 -0.02903059 0.47773991 0.35090582 1
C C9 1 -0.08622851 0.69755184 0.13863605 1
C C10 1 0.75779020 0.64476331 0.85183575 1
C C11 1 0.28944062 0.85781051 -0.07151897 1
| -154.20581 |
7,093 | C-56503-8782-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52452000
_cell_length_b 4.75520000
_cell_length_c 4.36725000
_cell_angle_alpha 102.79041000
_cell_angle_beta 94.11749000
_cell_angle_gamma 112.48582000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.52153593
_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 0.02148662 -0.00867294 0.30877811 1
C C1 1 0.59447513 0.60577442 0.60170763 1
C C2 1 0.69315366 0.62574033 0.24196702 1
C C3 1 0.06929127 0.46483081 1.06235594 1
C C4 1 0.71354115 0.93653427 0.75291350 1
C C5 1 0.97589451 0.44985420 0.69428604 1
C C6 1 0.65115205 0.10082480 0.51567517 1
C C7 1 -0.04971189 0.12080451 0.04049819 1
| -154.080411 |
6,577 | C-142789-7601-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43096000
_cell_length_b 3.96813000
_cell_length_c 6.25945000
_cell_angle_alpha 71.33212000
_cell_angle_beta 90.05197000
_cell_angle_gamma 89.91588000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.20416973
_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 0.23574275 0.02526224 0.33355017 1
C C1 1 0.23574149 0.52614320 0.83305197 1
C C2 1 0.73591173 0.27540514 0.58347760 1
C C3 1 0.73591061 0.77567027 0.08329401 1
C C4 1 0.73576445 0.43956744 0.75098798 1
C C5 1 0.23595679 0.68894781 0.00125519 1
C C6 1 1.23595011 0.18813929 0.50171367 1
C C7 1 0.73574936 0.93894071 0.25127210 1
| -154.474049 |
6,651 | C-148228-7950-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47664000
_cell_length_b 4.84846000
_cell_length_c 5.39591000
_cell_angle_alpha 95.81992000
_cell_angle_beta 117.28947000
_cell_angle_gamma 120.25385000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.83473087
_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 0.80083531 0.18211890 0.15445413 1
C C1 1 0.66163149 0.05608225 0.64282531 1
C C2 1 0.03333307 0.75962521 0.31000788 1
C C3 1 0.03271489 0.42572604 0.64312368 1
C C4 1 0.26414299 1.00330943 0.79790640 1
C C5 1 0.66227483 0.38995406 0.30968151 1
C C6 1 -0.10589154 0.63350789 0.79826599 1
C C7 1 0.43063205 0.81225842 0.15484810 1
| -154.41917 |
7,191 | C-102862-9284-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43056000
_cell_length_b 4.00610000
_cell_length_c 6.76077000
_cell_angle_alpha 105.98936000
_cell_angle_beta 66.98312000
_cell_angle_gamma 87.20793000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.32789175
_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 0.79213161 0.60745004 0.78818969 1
C C1 1 0.46066718 0.27200597 0.12054807 1
C C2 1 0.54209081 0.85767563 0.53827300 1
C C3 1 0.71066329 0.02200995 0.37059640 1
C C4 1 0.96075224 0.77173203 0.62043725 1
C C5 1 0.04211392 0.35771146 1.03828598 1
C C6 1 0.21077123 0.52171735 0.87041915 1
C C7 1 0.29196741 0.10790836 0.28840395 1
| -154.459113 |
4,086 | C-148219-4273-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83900000
_cell_length_b 4.66887000
_cell_length_c 6.12153000
_cell_angle_alpha 126.80664000
_cell_angle_beta 110.67469000
_cell_angle_gamma 87.86103000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.11587535
_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 1.15162802 0.41719579 0.04255461 1
C C1 1 1.17685527 0.92052285 1.06796111 1
C C2 1 0.85876899 0.28844512 0.75238361 1
C C3 1 0.86332921 0.60512207 0.75777959 1
C C4 1 0.31180329 0.28894373 0.20436738 1
C C5 1 0.34066010 0.79214260 0.22956034 1
C C6 1 -0.37406907 0.60450750 0.51460113 1
C C7 1 0.63103170 0.92123165 0.51987734 1
| -154.19002 |
7,727 | C-47623-476-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49036000
_cell_length_b 4.35772000
_cell_length_c 6.73143000
_cell_angle_alpha 90.00021000
_cell_angle_beta 90.00582000
_cell_angle_gamma 73.42102000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.01449653
_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 0.17445887 0.77134046 0.45158928 1
C C1 1 0.38135537 0.35343487 0.76606646 1
C C2 1 0.38145207 0.35333751 0.13626965 1
C C3 1 0.67397044 0.77135879 0.95162232 1
C C4 1 0.78074804 0.55922850 0.45155715 1
C C5 1 0.06776189 0.97781321 0.26608760 1
C C6 1 0.56834312 0.97769832 0.76610644 1
C C7 1 0.28032027 0.55927303 0.95160080 1
C C8 1 0.06833237 -0.02230985 0.63633599 1
C C9 1 0.88144469 0.35351966 0.26598535 1
C C10 1 0.88142184 0.35328486 0.63630751 1
C C11 1 0.56766663 -0.02222787 1.13632974 1
| -154.196218 |
1,848 | C-106869-4718-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48393000
_cell_length_b 3.82422000
_cell_length_c 5.22855000
_cell_angle_alpha 98.81919000
_cell_angle_beta 89.93683000
_cell_angle_gamma 71.04370000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.34864174
_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 0.80764860 1.14308255 0.97700250 1
C C1 1 0.08355206 0.59095870 0.47723667 1
C C2 1 0.59535788 0.57120340 1.03303915 1
C C3 1 0.84568481 0.06902649 0.25588999 1
C C4 1 0.29737767 0.16348463 0.42124091 1
C C5 1 0.47144468 0.81425056 0.58339494 1
C C6 1 0.04707173 0.66586778 0.19848740 1
C C7 1 0.41944337 0.92078969 0.87050213 1
| -154.223859 |
4,141 | C-41294-4189-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35786000
_cell_length_b 3.45680000
_cell_length_c 5.37258000
_cell_angle_alpha 98.14978000
_cell_angle_beta 81.11152000
_cell_angle_gamma 89.26250000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.95224235
_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 0.10001337 0.92551633 -0.09543295 1
C C1 1 1.01123313 -0.01903251 0.20274558 1
C C2 1 0.13611362 0.35585649 0.34514055 1
C C3 1 0.76131936 0.54595983 0.51116363 1
C C4 1 0.42552422 0.24205949 0.51426336 1
C C5 1 0.43006800 0.60084173 0.92488264 1
C C6 1 0.32997396 0.66988997 0.20870413 1
C C7 1 0.63025426 0.86334552 0.36665409 1
C C8 1 0.18963870 0.28795397 0.78843981 1
C C9 1 0.84399508 0.60699019 0.78494025 1
| -154.237898 |
6,650 | C-134213-109-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47330000
_cell_length_b 3.28879000
_cell_length_c 6.08845000
_cell_angle_alpha 89.99764000
_cell_angle_beta 90.00002000
_cell_angle_gamma 67.85150000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.87003489
_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 0.94545788 0.51937501 0.01818251 1
C C1 1 0.26620231 0.88055352 0.33813217 1
C C2 1 0.44569532 0.51950696 0.51817867 1
C C3 1 0.76619347 -0.11951066 0.19863974 1
C C4 1 0.58458318 0.24061971 1.01819696 1
C C5 1 0.26591618 0.88053615 0.69864339 1
C C6 1 0.76585974 0.88045691 0.83813745 1
C C7 1 0.08483751 0.24075299 0.51820130 1
| -154.330205 |
6,130 | C-40142-1323-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44394000
_cell_length_b 3.36970000
_cell_length_c 9.87892000
_cell_angle_alpha 80.65893000
_cell_angle_beta 111.79179000
_cell_angle_gamma 111.22465000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 70.38168997
_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 1.10398079 0.16721521 1.02504694 1
C C1 1 0.25073978 -0.09095931 0.54192290 1
C C2 1 0.37762415 0.73033393 0.68588220 1
C C3 1 0.79514507 0.32647750 0.09981965 1
C C4 1 -0.00700895 0.25228010 0.25702619 1
C C5 1 -0.30429028 0.00616021 0.47281953 1
C C6 1 0.82777432 0.72579313 -0.01115613 1
C C7 1 0.94318153 0.64931450 0.75673924 1
C C8 1 0.56211401 0.17798153 0.32802412 1
C C9 1 0.13551149 0.56740269 0.91343545 1
| -154.21028 |
743 | C-28220-4725-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43178000
_cell_length_b 6.86579000
_cell_length_c 4.60762000
_cell_angle_alpha 93.73989000
_cell_angle_beta 104.91196000
_cell_angle_gamma 100.85877000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.48146348
_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 0.72292685 0.85991114 0.35943433 1
C C1 1 0.72257567 0.19475412 0.02429287 1
C C2 1 0.52614006 1.06111397 0.75895870 1
C C3 1 0.92397032 0.66012110 -0.04082623 1
C C4 1 0.12492514 0.46083080 0.55890118 1
C C5 1 -0.07382519 -0.00722449 0.62643244 1
C C6 1 0.52569346 0.39422532 0.42545010 1
C C7 1 0.12363261 0.79247349 0.22652422 1
C C8 1 0.32397834 0.59350722 0.82531516 1
C C9 1 0.32227324 0.26234963 0.15715953 1
| -154.459561 |
2,519 | C-170376-6835-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48168000
_cell_length_b 3.68752000
_cell_length_c 4.21810000
_cell_angle_alpha 104.99347000
_cell_angle_beta 89.97966000
_cell_angle_gamma 70.35599000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.95444444
_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 0.94187541 0.79704852 0.34218578 1
C C1 1 1.13852984 0.40005054 0.41811442 1
C C2 1 0.26497254 0.15284893 0.04370256 1
C C3 1 0.46273749 0.75595972 0.11982246 1
C C4 1 0.68660567 0.30985500 0.91324266 1
C C5 1 0.71692355 0.24320249 0.54863091 1
| -154.309855 |
614 | C-92107-2920-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46609000
_cell_length_b 8.36935000
_cell_length_c 5.73434000
_cell_angle_alpha 50.26175000
_cell_angle_beta 77.51083000
_cell_angle_gamma 72.80480000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 86.88343968
_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 0.90479072 0.41337449 0.23072381 1
C C1 1 0.42828771 1.01016501 1.00161492 1
C C2 1 0.36144560 0.22907503 0.69508977 1
C C3 1 0.87825914 0.72354309 0.66710607 1
C C4 1 0.65610978 0.16596560 0.22669792 1
C C5 1 1.02003994 0.89098369 1.05681965 1
C C6 1 0.13994523 0.67964919 0.23050530 1
C C7 1 0.71813979 0.55307090 0.32698524 1
C C8 1 0.33054381 0.82711445 0.55542969 1
C C9 1 0.25928420 1.04362813 0.26727394 1
C C10 1 0.47010007 0.27321256 0.38103097 1
C C11 1 0.60271288 0.38258901 0.90284990 1
C C12 1 0.75066946 0.35290834 0.66749618 1
C C13 1 -0.00929173 0.49131231 0.90664665 1
| -154.307434 |
5,078 | C-22165-3877-67 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45937000
_cell_length_b 6.14657000
_cell_length_c 10.86192000
_cell_angle_alpha 57.62007000
_cell_angle_beta 76.88164000
_cell_angle_gamma 78.40093000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 134.41496330
_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 -0.27153205 0.17964800 0.78487987 1
C C1 1 0.15266787 0.08682666 0.41194561 1
C C2 1 0.15228547 0.81477638 0.54575745 1
C C3 1 0.67207051 0.45149391 0.21403698 1
C C4 1 0.87752518 0.98259114 0.24076976 1
C C5 1 1.44108011 0.40917645 0.46580202 1
C C6 1 0.87238794 0.49257744 0.49189342 1
C C7 1 0.37795825 0.44391596 0.01114636 1
C C8 1 1.04989785 0.52468607 0.79302320 1
C C9 1 0.57874056 0.72197641 0.17284255 1
C C10 1 -0.36370466 0.45017303 0.74343345 1
C C11 1 0.00585766 -0.17383486 0.68845691 1
C C12 1 1.01840248 0.82674021 0.18098136 1
C C13 1 0.93623094 0.45659311 -0.05379906 1
C C14 1 0.43111008 -0.08070273 0.71670038 1
C C15 1 0.71480287 0.64991058 0.56613916 1
C C16 1 0.25961051 0.37711166 0.16423172 1
C C17 1 0.29010903 0.07561881 0.77611058 1
C C18 1 0.30217728 0.07530786 0.26923396 1
C C19 1 0.59239861 0.25179059 0.39146114 1
| -154.214394 |
4,545 | C-72722-2079-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51339000
_cell_length_b 4.11259000
_cell_length_c 4.18886000
_cell_angle_alpha 119.42179000
_cell_angle_beta 107.47637000
_cell_angle_gamma 90.02368000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.39829664
_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 0.76827839 0.49911216 0.86539830 1
C C1 1 0.76821168 0.86850483 0.86531396 1
C C2 1 0.57105045 0.15474205 0.47667379 1
C C3 1 0.37929077 0.11116401 0.08860051 1
C C4 1 0.37917000 0.47953914 1.08844345 1
C C5 1 0.57116441 0.82412120 0.47660938 1
| -154.235738 |
5,246 | C-41308-8899-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48986000
_cell_length_b 3.93979000
_cell_length_c 5.94824000
_cell_angle_alpha 97.65260000
_cell_angle_beta 102.09116000
_cell_angle_gamma 90.00996000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.52309352
_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 0.82739397 0.82348731 0.07151261 1
C C1 1 0.44335195 0.49117776 0.29941221 1
C C2 1 1.28194582 -0.03249838 -0.01978885 1
C C3 1 0.54198985 0.26801796 0.50132420 1
C C4 1 0.63940863 0.57062510 0.70102703 1
C C5 1 0.14549983 0.80971450 0.71303896 1
C C6 1 0.30699354 0.33346292 0.03223293 1
C C7 1 0.04664969 1.03295704 0.51128717 1
C C8 1 0.76210717 0.47780055 0.94155537 1
C C9 1 0.94944215 0.73034655 0.31173237 1
| -154.339213 |
9,578 | C-9636-6240-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43590000
_cell_length_b 4.17738000
_cell_length_c 3.43576000
_cell_angle_alpha 79.77180000
_cell_angle_beta 86.81962000
_cell_angle_gamma 100.18215000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.57319273
_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 0.41028370 0.12498114 0.29282169 1
C C1 1 0.92992167 0.12488262 0.81270864 1
C C2 1 0.62633047 0.89272790 0.11852571 1
C C3 1 0.63845335 0.31466863 0.58419388 1
C C4 1 0.39804111 0.70386338 0.82586660 1
C C5 1 0.73564914 0.69185577 0.48826750 1
C C6 1 0.30119108 0.32566214 0.92138852 1
C C7 1 0.10529198 0.89284263 0.59711276 1
| -154.181364 |
6,765 | C-145335-4867-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48705000
_cell_length_b 4.69685000
_cell_length_c 4.05991000
_cell_angle_alpha 73.97991000
_cell_angle_beta 89.99913000
_cell_angle_gamma 89.98461000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.58327658
_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 0.62296053 -0.05792028 0.22699641 1
C C1 1 0.62325168 0.47592844 0.19491008 1
C C2 1 0.62310267 1.16771584 0.42754919 1
C C3 1 0.12309644 0.17284393 0.65331249 1
C C4 1 1.12317616 0.59062079 0.99355982 1
C C5 1 1.12296781 0.93710360 1.00174190 1
C C6 1 0.62324994 0.63453520 0.46057233 1
C C7 1 0.12332746 0.51960157 0.66175758 1
| -154.366206 |
211 | C-148256-2422-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91168000
_cell_length_b 3.41183000
_cell_length_c 3.41568000
_cell_angle_alpha 90.68651000
_cell_angle_beta 108.50871000
_cell_angle_gamma 111.40078000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.00381892
_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 0.94321134 0.32674375 0.91270596 1
C C1 1 -0.05684727 -0.00240840 0.58363447 1
C C2 1 0.29732882 0.20522431 0.73035594 1
C C3 1 0.79740718 0.53437593 0.55943644 1
C C4 1 0.29738743 0.53437647 1.05942744 1
C C5 1 0.44313298 0.99759214 0.08362546 1
C C6 1 0.79731743 0.20518496 0.23036330 1
C C7 1 0.44322273 0.32678311 0.41269860 1
| -154.119153 |
1,576 | C-92152-5470-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77704000
_cell_length_b 4.75979000
_cell_length_c 4.75940000
_cell_angle_alpha 48.43789000
_cell_angle_beta 66.90290000
_cell_angle_gamma 66.89811000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.79523761
_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 0.74904793 0.59879331 1.00028388 1
C C1 1 0.35979766 0.61067126 1.01239805 1
C C2 1 0.78227858 0.06495000 0.02655235 1
C C3 1 -0.03669095 0.19148027 0.16135591 1
C C4 1 0.72865348 0.66543686 0.28880511 1
C C5 1 0.32586268 0.58478558 0.54616011 1
C C6 1 0.14551290 0.44953031 0.41967640 1
C C7 1 0.11114248 0.03011438 0.72499736 1
C C8 1 -0.00247931 0.88644455 0.58102826 1
C C9 1 0.37961546 0.32232987 0.94569317 1
| -154.079623 |
1,544 | C-176685-9184-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32429000
_cell_length_b 3.32080000
_cell_length_c 7.03568000
_cell_angle_alpha 64.46158000
_cell_angle_beta 64.44737000
_cell_angle_gamma 78.95720000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.22436135
_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 0.74117647 0.62444812 0.52096156 1
C C1 1 0.75734847 0.67932814 0.15847170 1
C C2 1 0.08407957 0.65940598 0.95258965 1
C C3 1 0.37864528 0.98722824 0.52090250 1
C C4 1 0.75240048 0.36080300 0.38432515 1
C C5 1 0.41295847 0.33035398 0.95263568 1
C C6 1 0.73742007 0.30747149 0.74676673 1
C C7 1 1.06157241 0.98375265 0.74668583 1
C C8 1 0.43326243 1.00330078 0.15847059 1
C C9 1 0.11489394 0.99806282 0.38437811 1
| -154.257095 |
6,573 | C-40108-9032-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47964000
_cell_length_b 3.68624000
_cell_length_c 4.89628000
_cell_angle_alpha 93.18083000
_cell_angle_beta 120.36578000
_cell_angle_gamma 109.59984000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.95531349
_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 0.49949586 0.91820455 0.92993219 1
C C1 1 0.62164274 0.31487434 0.85347872 1
C C2 1 0.67184740 0.40578918 0.35835058 1
C C3 1 0.24158177 -0.04059680 0.15140804 1
C C4 1 1.11947481 0.56241855 0.22774549 1
C C5 1 0.06972081 0.47201317 0.72301389 1
| -154.313578 |
9,467 | C-193956-5355-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44896000
_cell_length_b 5.04888000
_cell_length_c 5.01631000
_cell_angle_alpha 91.07829000
_cell_angle_beta 87.98969000
_cell_angle_gamma 69.06814000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.86264508
_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 0.50928345 0.18123901 0.22757530 1
C C1 1 0.37660947 0.35190741 0.77337903 1
C C2 1 0.25469771 0.51651940 0.23478362 1
C C3 1 1.06474893 0.11321792 0.39655105 1
C C4 1 0.26550209 0.60224028 -0.03955600 1
C C5 1 0.87470536 0.35547812 0.59884952 1
C C6 1 0.66461887 0.59472176 0.41225031 1
C C7 1 0.31187078 0.86002655 0.55221387 1
C C8 1 0.56416636 0.07479230 0.93620828 1
C C9 1 0.19281148 0.89143694 -0.14758478 1
| -154.110698 |
9,397 | C-96678-2884-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93122000
_cell_length_b 4.17502000
_cell_length_c 4.85224000
_cell_angle_alpha 71.39628000
_cell_angle_beta 73.84123000
_cell_angle_gamma 84.95344000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.49624158
_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 0.54903012 0.82284002 0.87484999 1
C C1 1 0.43475200 0.71195020 0.67188142 1
C C2 1 0.43612035 0.71195888 0.18939789 1
C C3 1 -0.19518877 1.07777882 0.74683674 1
C C4 1 0.95208410 0.22621717 -0.08578440 1
C C5 1 0.83976191 0.11432510 0.22919283 1
C C6 1 0.58472610 0.85883034 0.35708760 1
C C7 1 0.95327457 0.22567609 0.43241744 1
C C8 1 1.19372481 0.46939183 0.70145937 1
C C9 1 0.19249992 0.47039104 0.40153672 1
| -154.228506 |
5,870 | C-13649-661-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45227000
_cell_length_b 3.16132000
_cell_length_c 5.11348000
_cell_angle_alpha 85.21820000
_cell_angle_beta 122.21580000
_cell_angle_gamma 106.36087000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.22812603
_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 0.81762678 0.03582360 0.07457145 1
C C1 1 0.68725822 0.19290570 0.78246430 1
C C2 1 0.00363034 0.75327851 0.54639660 1
C C3 1 0.00601442 0.50471191 0.78774653 1
C C4 1 0.68990059 0.74745939 0.23615638 1
C C5 1 0.32243060 0.06320470 0.55174358 1
C C6 1 0.31970110 0.51136788 0.09846477 1
C C7 1 0.19196184 0.22405621 0.26050719 1
| -154.193149 |
2,773 | C-172919-5077-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47644000
_cell_length_b 4.25690000
_cell_length_c 5.94393000
_cell_angle_alpha 69.00595000
_cell_angle_beta 77.96098000
_cell_angle_gamma 89.99892000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.02257559
_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 0.65889837 0.11312547 0.45976194 1
C C1 1 0.62482463 0.73537612 0.53046825 1
C C2 1 0.11873784 0.24650225 0.54086301 1
C C3 1 0.18129778 0.63485713 0.41881469 1
C C4 1 0.98878135 0.25353600 0.79685205 1
C C5 1 -0.13699967 -0.00919899 1.05309641 1
C C6 1 1.32204864 0.77639171 0.13403692 1
C C7 1 0.80154929 0.25719075 0.17484204 1
C C8 1 0.35857108 0.46986006 0.06274228 1
C C9 1 0.48909129 0.46897460 0.79664761 1
| -154.39316 |
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