Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
8,566 | C-56481-8896-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25934000
_cell_length_b 4.28537000
_cell_length_c 4.82449000
_cell_angle_alpha 106.96310000
_cell_angle_beta 104.44742000
_cell_angle_gamma 112.55716000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.97681238
_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 0.33967638 0.27124369 0.30095659 1
C C1 1 0.41436381 0.79986674 0.65694311 1
C C2 1 1.01607580 0.54800545 0.98212589 1
C C3 1 0.38085706 -0.07253472 0.18129323 1
C C4 1 0.66880125 0.59736952 0.30984733 1
C C5 1 0.35931365 0.40981764 0.64882347 1
C C6 1 0.67899336 0.60069730 0.98527423 1
C C7 1 -0.00668036 0.55967760 0.46442115 1
C C8 1 0.97237117 0.32771491 0.64953554 1
C C9 1 0.62840971 0.93052295 0.47401325 1
C C10 1 0.99721921 0.30984429 0.16373997 1
C C11 1 0.63561207 0.95184884 0.00625265 1
| -154.092287 |
809 | C-170366-7168-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51530000
_cell_length_b 3.31980000
_cell_length_c 3.51708000
_cell_angle_alpha 90.00003000
_cell_angle_beta 120.02601000
_cell_angle_gamma 90.01003000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.53638929
_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 1.06742061 0.48535400 0.47424660 1
C C1 1 0.29936263 0.32001738 0.24217972 1
C C2 1 0.60336985 0.98553643 0.54607018 1
C C3 1 0.06770568 0.15303998 0.77836988 1
C C4 1 0.37155032 0.81994973 0.77844908 1
C C5 1 0.60350590 0.65314519 0.24221893 1
| -154.408464 |
2,898 | C-53812-2634-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39829000
_cell_length_b 2.45903000
_cell_length_c 5.96641000
_cell_angle_alpha 101.90753000
_cell_angle_beta 62.47458000
_cell_angle_gamma 111.22860000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.16847367
_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 0.96781028 0.23942162 0.40641717 1
C C1 1 0.57462476 0.01057403 0.33987736 1
C C2 1 0.82370643 0.86969940 0.80989053 1
C C3 1 0.50352300 0.41082281 0.21245794 1
C C4 1 0.03867768 0.83902379 0.53382149 1
C C5 1 0.71712545 0.37973355 0.93663990 1
| -154.147429 |
1,176 | C-142751-9264-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43238000
_cell_length_b 3.11327000
_cell_length_c 8.07634000
_cell_angle_alpha 88.13172000
_cell_angle_beta 104.71209000
_cell_angle_gamma 97.15005000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.69414458
_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 0.54399431 0.78638351 0.51294905 1
C C1 1 0.46063714 0.21553100 0.92757054 1
C C2 1 0.96030163 0.70380856 0.42934853 1
C C3 1 0.21044955 0.46005445 0.17839204 1
C C4 1 0.79435549 0.54219590 0.26221458 1
C C5 1 0.71043164 0.95860484 0.67860580 1
C C6 1 0.29423498 0.04302158 0.76195824 1
C C7 1 0.04448597 0.29775726 1.01134152 1
| -154.471118 |
1,404 | C-172953-2094-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.40384000
_cell_length_b 3.28562000
_cell_length_c 10.55314000
_cell_angle_alpha 65.66376000
_cell_angle_beta 83.81267000
_cell_angle_gamma 68.95094000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 70.79674254
_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 0.78840360 0.73536888 0.24231357 1
C C1 1 -0.05243028 0.53439531 0.13405137 1
C C2 1 0.47619497 0.99476225 0.60319191 1
C C3 1 0.68177866 1.31308553 0.88068188 1
C C4 1 0.13213170 0.48031112 0.81101857 1
C C5 1 0.74380507 1.03791257 0.02853586 1
C C6 1 0.58740964 0.23835675 0.13620380 1
C C7 1 0.84026856 0.47781159 0.39090471 1
C C8 1 0.38180260 0.32352650 0.46187679 1
C C9 1 1.03107119 0.81931128 0.67097274 1
| -154.072417 |
6,745 | C-152589-5332-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52024000
_cell_length_b 4.58235000
_cell_length_c 6.13004000
_cell_angle_alpha 123.36030000
_cell_angle_beta 89.91133000
_cell_angle_gamma 90.03601000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.12872873
_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 -0.02732587 0.82887779 0.76011552 1
C C1 1 0.97230031 0.16696843 0.49793352 1
C C2 1 0.97090218 0.46739286 0.26588728 1
C C3 1 0.97165040 0.81058412 0.24968871 1
C C4 1 -0.02647662 0.17244438 0.74433695 1
C C5 1 0.47338323 0.35469768 0.90141502 1
C C6 1 0.47266347 0.73794728 1.07876416 1
C C7 1 0.47165638 0.28472664 0.10884162 1
C C8 1 0.97121385 0.47284992 0.51214579 1
C C9 1 0.47247635 -0.09869981 0.93114133 1
| -154.189097 |
4,395 | C-40132-5024-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73619000
_cell_length_b 4.49440000
_cell_length_c 7.04670000
_cell_angle_alpha 55.15901000
_cell_angle_beta 70.41864000
_cell_angle_gamma 74.58968000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.69993946
_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 0.19415869 0.57555163 0.42396308 1
C C1 1 0.42295246 1.04601908 0.42699859 1
C C2 1 0.47402795 0.67210515 0.18775457 1
C C3 1 0.88553005 0.96402809 0.78937617 1
C C4 1 0.97538929 0.80985877 0.51398135 1
C C5 1 0.67847101 -0.00304851 0.98789933 1
C C6 1 0.85325657 0.66068109 0.77550073 1
C C7 1 0.16548554 0.21454092 0.56527291 1
C C8 1 0.69610928 0.32904754 0.97841619 1
C C9 1 0.54637696 0.34881993 0.18094757 1
| -154.070989 |
5,558 | C-13651-5621-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69135000
_cell_length_b 5.17871000
_cell_length_c 3.26902000
_cell_angle_alpha 71.40698000
_cell_angle_beta 63.48707000
_cell_angle_gamma 61.34905000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.63388814
_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 0.27385765 0.03831704 0.67087751 1
C C1 1 0.34045389 0.77517745 0.48620608 1
C C2 1 0.64561783 0.13972783 0.43569508 1
C C3 1 0.08034400 0.90284292 0.18278191 1
C C4 1 0.77480010 0.53848063 0.23329215 1
C C5 1 0.14652827 0.63954773 0.99842538 1
C C6 1 0.83992932 0.27457405 0.61628468 1
C C7 1 0.58102153 0.40327266 0.05229041 1
| -154.129966 |
2,132 | C-157705-2959-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41069000
_cell_length_b 3.58019000
_cell_length_c 8.65951000
_cell_angle_alpha 85.90973000
_cell_angle_beta 82.12065000
_cell_angle_gamma 70.33529000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.68912427
_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 0.43692301 0.72338101 1.01531679 1
C C1 1 0.29941404 1.09423752 0.92107956 1
C C2 1 1.07267356 0.44539177 0.01904748 1
C C3 1 0.35256322 0.16590347 0.75370600 1
C C4 1 0.28550698 0.86142337 0.17915350 1
C C5 1 0.43248228 0.47902488 0.26751731 1
C C6 1 0.86987511 0.36164344 0.51528096 1
C C7 1 0.37884973 0.41914200 0.43756346 1
C C8 1 0.06487476 0.28570068 0.19262439 1
C C9 1 0.85762600 0.23184347 0.67606085 1
| -154.104089 |
8,854 | C-189715-4459-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44951000
_cell_length_b 4.54572000
_cell_length_c 4.60856000
_cell_angle_alpha 86.51919000
_cell_angle_beta 122.25264000
_cell_angle_gamma 105.86671000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.51459575
_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 0.76943313 0.81662787 0.92269206 1
C C1 1 0.11188525 0.87443586 0.73670600 1
C C2 1 0.75558408 0.51457215 0.06096409 1
C C3 1 0.24594152 0.07935507 0.26881266 1
C C4 1 0.26297896 0.38322385 0.13308196 1
C C5 1 0.90261406 1.02107660 0.45449553 1
| -154.246838 |
10,029 | C-130520-8193-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47720000
_cell_length_b 2.47763000
_cell_length_c 7.21880000
_cell_angle_alpha 110.07979000
_cell_angle_beta 99.85114000
_cell_angle_gamma 119.99711000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.68339342
_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 0.42823322 0.79092519 0.06559316 1
C C1 1 0.76380241 0.20808231 0.31640071 1
C C2 1 0.87129841 1.09234692 0.64715438 1
C C3 1 0.64870502 0.56500209 0.73061093 1
C C4 1 0.54184987 0.68016334 0.39992651 1
C C5 1 -0.01736953 -0.01606425 -0.01860428 1
| -154.540261 |
4,616 | C-142779-5330-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43161000
_cell_length_b 4.68107000
_cell_length_c 7.94167000
_cell_angle_alpha 95.41972000
_cell_angle_beta 90.71867000
_cell_angle_gamma 105.72221000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.55670993
_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 0.14414673 1.08409624 0.29559822 1
C C1 1 0.58972271 -0.02622969 0.85204152 1
C C2 1 0.47659155 0.75066690 0.46232934 1
C C3 1 0.81134321 0.41897829 0.63013119 1
C C4 1 0.14401014 0.08380331 0.79543327 1
C C5 1 0.25668520 0.30836191 0.68612725 1
C C6 1 0.92215276 0.64033904 0.51841887 1
C C7 1 0.92303585 0.64046345 0.01847709 1
C C8 1 0.58975619 -0.02596083 0.35221383 1
C C9 1 1.25753894 0.30859659 0.18628274 1
C C10 1 0.81217160 0.41922924 0.13028254 1
C C11 1 0.47735112 0.75068495 0.96230304 1
| -154.452888 |
2,989 | C-176656-6648-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28086000
_cell_length_b 3.26823000
_cell_length_c 4.23394000
_cell_angle_alpha 123.88557000
_cell_angle_beta 84.72049000
_cell_angle_gamma 80.80697000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.28421410
_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 0.70814665 0.09041899 0.21442483 1
C C1 1 0.07928403 0.88783516 0.59632840 1
C C2 1 0.29113272 0.33767353 0.83328931 1
C C3 1 0.02526203 0.77463378 0.21473767 1
C C4 1 0.44004936 0.52644858 0.59589658 1
C C5 1 0.65291092 0.97586976 0.83287481 1
| -154.205369 |
491 | C-80180-6260-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45263000
_cell_length_b 5.97366000
_cell_length_c 7.58959000
_cell_angle_alpha 112.95675000
_cell_angle_beta 108.74661000
_cell_angle_gamma 78.20275000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 96.55800983
_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 -0.18609258 0.71412027 0.91520016 1
C C1 1 0.35809403 0.73506843 0.46296519 1
C C2 1 0.03896025 1.00221698 0.78330312 1
C C3 1 0.25156865 1.21435508 0.59757171 1
C C4 1 0.37013351 0.13160969 0.17322982 1
C C5 1 0.48062340 0.17125423 0.80929075 1
C C6 1 0.72039957 0.07922817 0.49942915 1
C C7 1 0.51752543 0.51560081 0.50938098 1
C C8 1 0.56382182 -0.05300962 0.27665797 1
C C9 1 0.02607603 0.55659566 0.04481978 1
C C10 1 0.57734085 0.39075833 1.01408969 1
C C11 1 0.22936728 0.81674121 0.88608701 1
C C12 1 0.78572666 0.23401216 0.14393913 1
C C13 1 1.12282443 0.77783882 0.25051368 1
C C14 1 0.88644757 0.87070394 0.56062664 1
C C15 1 1.10392209 0.43459744 0.55267151 1
| -154.172198 |
7,575 | C-126177-4900-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11133000
_cell_length_b 2.43069000
_cell_length_c 6.26880000
_cell_angle_alpha 90.15148000
_cell_angle_beta 78.53069000
_cell_angle_gamma 113.40649000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.48492969
_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 0.31922113 0.34142095 0.71344039 1
C C1 1 0.20592800 0.78494779 0.82413512 1
C C2 1 0.65238973 0.00799403 0.38008988 1
C C3 1 -0.01324697 0.67520926 0.04685601 1
C C4 1 -0.12724060 0.11837471 0.15748564 1
C C5 1 0.53839610 0.45115947 0.49071950 1
| -154.453303 |
8,472 | C-145313-1627-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67608000
_cell_length_b 3.40099000
_cell_length_c 4.66252000
_cell_angle_alpha 121.85966000
_cell_angle_beta 103.81748000
_cell_angle_gamma 96.16760000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.65377657
_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 0.39255558 0.69152893 0.49631682 1
C C1 1 0.55335803 0.69109355 0.78502070 1
C C2 1 0.08026444 0.69111082 0.50099575 1
C C3 1 0.07479830 0.69104469 0.81126969 1
C C4 1 0.52603155 0.69053938 0.26130917 1
C C5 1 0.83841961 0.69061638 0.25660480 1
C C6 1 0.84386420 0.68989935 -0.05381776 1
C C7 1 0.36539868 0.69041749 0.97239782 1
| -154.192968 |
7,803 | C-92118-6527-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48717000
_cell_length_b 2.48730000
_cell_length_c 6.57622000
_cell_angle_alpha 79.08388000
_cell_angle_beta 79.10259000
_cell_angle_gamma 120.02734000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.60090342
_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 0.67994701 0.41779163 0.57887556 1
C C1 1 0.76249160 0.16769053 0.16269581 1
C C2 1 1.01209540 0.41732675 -0.08735650 1
C C3 1 0.42888057 0.16733822 0.82915299 1
C C4 1 0.34651004 0.41820211 0.24543824 1
C C5 1 1.09683468 0.16786955 0.49547011 1
| -154.53929 |
6,152 | C-134193-3339-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48012000
_cell_length_b 2.48013000
_cell_length_c 9.23778000
_cell_angle_alpha 66.25454000
_cell_angle_beta 90.00349000
_cell_angle_gamma 120.02604000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.55248222
_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 0.67141572 0.15662096 0.83366052 1
C C1 1 0.27508422 0.36450358 0.89636344 1
C C2 1 0.08931048 0.99328996 0.08204231 1
C C3 1 0.50517190 0.82341177 0.33365496 1
C C4 1 0.77621283 0.36580474 0.39622115 1
C C5 1 0.69318006 0.20131739 0.14477678 1
C C6 1 0.59053644 0.99304179 0.58236942 1
C C7 1 -0.13869824 0.53488880 0.64490021 1
| -154.540278 |
5,986 | C-134164-924-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47349000
_cell_length_b 4.11807000
_cell_length_c 5.94154000
_cell_angle_alpha 133.90541000
_cell_angle_beta 90.00278000
_cell_angle_gamma 90.00368000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.60419077
_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 0.79991427 0.18843288 0.57104422 1
C C1 1 0.30006100 0.68843288 0.07104422 1
C C2 1 0.29990591 0.22957042 0.73759902 1
C C3 1 0.80006936 0.72957042 0.23759902 1
C C4 1 0.79987712 0.35515077 0.23752836 1
C C5 1 0.29987646 1.06300234 1.07086790 1
C C6 1 0.30009815 0.85515077 0.73752836 1
C C7 1 0.80009881 0.56300234 0.57086790 1
| -154.525146 |
3,206 | C-170896-9077-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48519000
_cell_length_b 4.67993000
_cell_length_c 4.78057000
_cell_angle_alpha 92.24152000
_cell_angle_beta 121.34920000
_cell_angle_gamma 74.62827000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.45412778
_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 0.72925464 0.22009651 0.89969953 1
C C1 1 0.87785858 -0.01077143 0.43220924 1
C C2 1 0.39319768 0.53364785 0.71996787 1
C C3 1 -0.02115166 0.64863138 0.36409964 1
C C4 1 0.35225055 0.56269899 0.19445868 1
C C5 1 -0.05949407 0.67821410 0.83897171 1
C C6 1 0.60287275 0.99167873 0.65818843 1
C C7 1 0.45468444 0.22208726 1.12608000 1
| -154.366086 |
8,921 | C-152589-5332-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67648000
_cell_length_b 4.81764000
_cell_length_c 4.28316000
_cell_angle_alpha 105.36881000
_cell_angle_beta 122.25743000
_cell_angle_gamma 95.30983000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.14016488
_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 1.01142627 0.28726476 0.88298411 1
C C1 1 0.35624109 0.97976360 0.22963623 1
C C2 1 0.39621136 0.28774283 0.26689525 1
C C3 1 0.95403949 0.78882247 0.82619784 1
C C4 1 -0.25877344 0.98033673 0.61341135 1
C C5 1 0.79812764 0.47894261 0.67048142 1
| -154.099983 |
128 | C-96690-1826-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54322000
_cell_length_b 4.22942000
_cell_length_c 5.57091000
_cell_angle_alpha 89.99526000
_cell_angle_beta 90.00854000
_cell_angle_gamma 89.93528000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.92259379
_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 0.21014677 0.41712537 0.59151538 1
C C1 1 0.21006120 1.05374471 0.59168394 1
C C2 1 0.70968088 0.41876625 0.74627870 1
C C3 1 0.21142527 -0.10791504 0.36205699 1
C C4 1 0.70970325 0.05281948 0.74647941 1
C C5 1 0.21065814 0.57854867 0.36198766 1
C C6 1 0.70984139 0.91720041 -0.00750278 1
C C7 1 -0.29085078 0.55451211 0.99231478 1
C C8 1 0.20997667 0.42166376 0.12435995 1
C C9 1 0.21061601 0.04997028 0.12453618 1
| -154.14598 |
2,484 | C-13642-3422-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28321000
_cell_length_b 4.63916000
_cell_length_c 5.61585000
_cell_angle_alpha 110.51718000
_cell_angle_beta 107.00235000
_cell_angle_gamma 89.79833000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 76.14047585
_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 -0.01595099 0.06844883 0.86030146 1
C C1 1 0.31345477 -0.10741931 0.74827526 1
C C2 1 0.83299181 0.57112513 -0.09172344 1
C C3 1 0.73577192 0.89271307 0.97510194 1
C C4 1 0.55980631 0.87076677 0.36619688 1
C C5 1 0.76706021 0.37323381 0.41617435 1
C C6 1 0.56745156 0.06152333 0.63747092 1
C C7 1 -0.28718666 1.03315215 0.24829440 1
C C8 1 0.09964316 0.40736292 1.02733147 1
C C9 1 0.40027702 0.54964644 0.30036746 1
C C10 1 0.20645819 0.55165913 0.52855157 1
C C11 1 0.57070151 0.38219193 0.63877553 1
| -154.114718 |
9,007 | C-141020-5549-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45726000
_cell_length_b 2.53150000
_cell_length_c 6.83956000
_cell_angle_alpha 83.05868000
_cell_angle_beta 69.41913000
_cell_angle_gamma 91.04843000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.45384827
_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 0.23258799 0.16921502 0.55168378 1
C C1 1 0.07076798 0.33664483 0.21432355 1
C C2 1 0.46545035 0.27193675 0.32081229 1
C C3 1 0.89597561 0.53429015 0.88666004 1
C C4 1 0.12761463 0.63409862 0.65569022 1
C C5 1 0.29122274 0.47127672 -0.00698289 1
| -154.078372 |
2,056 | C-176646-2657-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13655000
_cell_length_b 4.55232000
_cell_length_c 5.71897000
_cell_angle_alpha 111.63760000
_cell_angle_beta 77.87276000
_cell_angle_gamma 105.72311000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.50862323
_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 1.10295744 0.17635565 0.76185476 1
C C1 1 1.00525298 0.47191780 0.86869026 1
C C2 1 0.55061774 0.16328151 0.32139615 1
C C3 1 0.56289956 0.48538931 0.30997484 1
C C4 1 0.35244295 0.03927604 0.52028339 1
C C5 1 0.76038905 0.60941983 0.11129037 1
C C6 1 0.12666896 0.68640267 0.73810323 1
C C7 1 0.35984708 0.71743228 0.50847251 1
C C8 1 -0.02594958 0.95968044 0.89073450 1
C C9 1 0.75185220 0.93134737 1.12267310 1
| -154.196035 |
5,259 | C-177238-3489-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35872000
_cell_length_b 3.66993000
_cell_length_c 4.78566000
_cell_angle_alpha 110.21985000
_cell_angle_beta 88.71696000
_cell_angle_gamma 91.66401000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.79817282
_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 0.69653960 0.29453139 1.01793622 1
C C1 1 0.54194837 0.67801880 0.19337669 1
C C2 1 0.72009734 0.04223939 0.21044295 1
C C3 1 0.23573236 0.67403482 0.68734516 1
C C4 1 0.56025186 0.12266625 0.71715081 1
C C5 1 1.05487888 0.32578649 1.01541106 1
C C6 1 0.06365553 0.30202735 0.53672840 1
C C7 1 0.19199142 0.09311912 0.72470379 1
C C8 1 1.07237062 0.07552222 0.20708095 1
C C9 1 0.23361096 0.70100194 1.05112150 1
C C10 1 0.54479415 0.68313883 0.53626074 1
C C11 1 0.71322843 0.32532891 0.52898634 1
| -154.102036 |
6,419 | C-72750-6436-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48160000
_cell_length_b 3.68991000
_cell_length_c 4.84324000
_cell_angle_alpha 57.39257000
_cell_angle_beta 104.82207000
_cell_angle_gamma 109.65390000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.02654149
_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 0.46203208 0.37529158 0.14162080 1
C C1 1 0.92007664 0.79262748 0.63743374 1
C C2 1 0.34186896 0.50496559 0.76845478 1
C C3 1 0.88348494 1.08774520 0.27234246 1
C C4 1 0.66010278 0.84890806 0.06549130 1
C C5 1 0.14063442 1.03143830 0.84390712 1
| -154.313798 |
1,577 | C-102868-8745-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74573000
_cell_length_b 4.66164000
_cell_length_c 6.02070000
_cell_angle_alpha 57.96040000
_cell_angle_beta 71.43175000
_cell_angle_gamma 97.80265000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.29975481
_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 0.49136694 0.42107497 0.72217441 1
C C1 1 0.78116089 0.55032259 0.43189562 1
C C2 1 0.25834782 0.05353249 0.95400254 1
C C3 1 -0.05666161 0.42128112 0.27064314 1
C C4 1 -0.03113870 -0.07488061 0.24433229 1
C C5 1 0.80748309 0.05374800 0.40608765 1
C C6 1 0.49425106 0.73724106 0.71708179 1
C C7 1 0.25530751 0.73721968 -0.04033564 1
| -154.125863 |
7,717 | C-157711-6174-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43762000
_cell_length_b 4.83673000
_cell_length_c 4.69383000
_cell_angle_alpha 75.80358000
_cell_angle_beta 57.53589000
_cell_angle_gamma 45.24762000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.86684003
_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 0.12601490 0.38848464 -0.12508348 1
C C1 1 0.59985252 0.75532647 0.14309968 1
C C2 1 0.05386439 0.18114339 0.73572247 1
C C3 1 0.67829512 0.20234317 0.06475999 1
C C4 1 0.84864199 0.39816843 0.50128567 1
C C5 1 0.33118044 0.17142028 0.10931532 1
C C6 1 0.83402460 0.95436420 0.33315208 1
C C7 1 0.34594631 0.61476058 0.27731224 1
C C8 1 0.50163888 0.36705077 0.54581814 1
C C9 1 0.57972565 0.81428007 0.46768400 1
| -154.152735 |
4,860 | C-102879-3098-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46630000
_cell_length_b 5.68552000
_cell_length_c 6.34868000
_cell_angle_alpha 113.07369000
_cell_angle_beta 101.18869000
_cell_angle_gamma 64.36626000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 73.80774817
_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 -0.11971174 0.76657477 0.82352303 1
C C1 1 0.08870107 0.66351582 0.03110177 1
C C2 1 1.21503761 0.91008965 0.77976465 1
C C3 1 0.30406803 0.35909182 0.85734187 1
C C4 1 0.99405649 0.32183123 0.16550893 1
C C5 1 0.13956071 0.86024185 0.52646234 1
C C6 1 0.10789785 0.45246888 0.64829817 1
C C7 1 0.59858247 0.39341026 0.51166323 1
C C8 1 0.62785184 0.69427973 0.17105908 1
C C9 1 -0.03472536 0.22243076 0.90759335 1
C C10 1 0.56541267 0.30757700 0.27981967 1
C C11 1 0.60556126 0.83807124 0.41230640 1
| -154.219084 |
4,151 | C-193909-3159-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46313000
_cell_length_b 5.08312000
_cell_length_c 7.04055000
_cell_angle_alpha 106.14474000
_cell_angle_beta 100.09636000
_cell_angle_gamma 90.00693000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 83.25134847
_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 0.91968689 0.83147396 0.50518910 1
C C1 1 0.87818252 0.29434889 0.42717325 1
C C2 1 0.46802939 0.89184781 0.60358204 1
C C3 1 0.22299665 0.32594644 0.11876035 1
C C4 1 -0.02205930 0.37701185 0.62679520 1
C C5 1 0.31717409 0.21698444 0.30590525 1
C C6 1 0.63476158 0.62253164 0.94082472 1
C C7 1 0.72421994 0.49721561 0.12092629 1
C C8 1 0.80738323 0.77137313 0.28235708 1
C C9 1 0.27739798 0.90146233 0.22048950 1
C C10 1 0.15883372 0.80782642 -0.01196308 1
C C11 1 0.56548974 1.09458374 0.80197307 1
C C12 1 0.12685339 0.07734510 0.92408114 1
C C13 1 0.53761719 0.38724564 0.74484889 1
| -154.29563 |
5,299 | C-177270-1673-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45658000
_cell_length_b 3.66386000
_cell_length_c 6.47934000
_cell_angle_alpha 100.03400000
_cell_angle_beta 100.91415000
_cell_angle_gamma 109.61225000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.12787724
_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 1.16095189 0.41406441 -0.01170346 1
C C1 1 0.33239482 0.33513402 0.41090232 1
C C2 1 -0.13086194 0.49459474 0.32418917 1
C C3 1 0.04172129 0.89156548 0.27185596 1
C C4 1 0.45272052 0.85843750 0.12647647 1
C C5 1 1.02290744 0.37340709 0.75189056 1
C C6 1 0.46714587 0.36865921 0.64636338 1
C C7 1 0.62543592 0.25577453 1.07563020 1
| -154.285009 |
1,638 | C-56485-2380-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08999000
_cell_length_b 4.60481000
_cell_length_c 4.69102000
_cell_angle_alpha 87.36403000
_cell_angle_beta 105.98048000
_cell_angle_gamma 117.43015000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.69784474
_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 0.94020946 0.28989692 0.61277613 1
C C1 1 0.60869281 0.95613928 0.61181733 1
C C2 1 0.69049897 0.78979832 0.86256530 1
C C3 1 1.10656010 0.95647331 0.11224446 1
C C4 1 0.43827200 0.29013720 0.11306185 1
C C5 1 0.35875775 0.45618098 0.86174460 1
C C6 1 -0.14380214 0.45648771 0.36239527 1
C C7 1 0.18791404 0.79022558 0.36329446 1
| -154.435016 |
6,299 | C-57117-426-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48446000
_cell_length_b 3.82218000
_cell_length_c 5.22527000
_cell_angle_alpha 98.78107000
_cell_angle_beta 89.93705000
_cell_angle_gamma 108.95110000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.31738054
_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 0.89789955 0.52530315 0.31056159 1
C C1 1 0.15126709 1.02769313 1.08953630 1
C C2 1 0.35241212 0.43125299 0.14578259 1
C C3 1 0.60580720 0.93379416 -0.07537983 1
C C4 1 0.39009043 0.50586451 0.86629894 1
C C5 1 0.11353785 -0.04630020 0.36900702 1
C C6 1 0.72358196 0.17572896 0.47403299 1
C C7 1 0.77981330 0.28346451 0.76092089 1
| -154.22139 |
3,884 | C-189698-2813-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47136000
_cell_length_b 5.26724000
_cell_length_c 6.62851000
_cell_angle_alpha 72.17050000
_cell_angle_beta 79.17123000
_cell_angle_gamma 90.01827000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 80.52363571
_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 0.89100118 0.37281208 0.37357326 1
C C1 1 0.18662249 0.57746938 0.79399326 1
C C2 1 0.15912888 0.07840480 0.84690170 1
C C3 1 0.52900363 0.21922900 0.10780575 1
C C4 1 0.32101520 0.31039762 0.50986166 1
C C5 1 0.60999145 0.54305920 0.94807663 1
C C6 1 0.21930389 0.35558500 0.71845365 1
C C7 1 0.95690088 0.16881598 0.24889793 1
C C8 1 0.95672450 0.66522467 0.24902420 1
C C9 1 0.52930881 0.72322255 0.10699176 1
C C10 1 0.87592627 0.84362889 0.40924855 1
C C11 1 0.29905988 0.80955584 0.56319957 1
C C12 1 0.59070668 0.01602509 -0.01731634 1
C C13 1 0.26263254 0.03229071 0.63820884 1
| -154.077708 |
978 | C-152556-5725-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35972000
_cell_length_b 5.99020000
_cell_length_c 4.84639000
_cell_angle_alpha 113.97888000
_cell_angle_beta 98.22760000
_cell_angle_gamma 116.95681000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.73649514
_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 1.15722399 0.27169805 0.52470201 1
C C1 1 0.16470774 0.78889664 0.28605986 1
C C2 1 1.15956518 0.27329146 0.00731122 1
C C3 1 0.16438415 0.67777348 0.96956905 1
C C4 1 1.16234131 1.03182625 0.79582682 1
C C5 1 1.16054040 1.02999749 0.49738290 1
C C6 1 0.16747168 0.64226025 0.45348178 1
C C7 1 0.15742905 0.42013866 0.83985174 1
C C8 1 0.16056133 0.38452500 0.32384741 1
C C9 1 0.16721768 -0.20951418 -0.23150258 1
| -154.246933 |
10,005 | C-193950-5354-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42354000
_cell_length_b 5.65965000
_cell_length_c 4.17762000
_cell_angle_alpha 47.26876000
_cell_angle_beta 89.74396000
_cell_angle_gamma 89.62560000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.08987852
_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 0.08413060 0.81343096 0.99733134 1
C C1 1 0.58432403 0.84999401 0.80807681 1
C C2 1 0.58398412 0.25496852 -0.00102888 1
C C3 1 0.08479798 0.75221691 0.40317793 1
C C4 1 0.58313005 0.90901013 0.40328295 1
C C5 1 1.08389371 0.40726827 0.80908765 1
| -154.238005 |
3,906 | C-106861-4375-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50244000
_cell_length_b 3.29979000
_cell_length_c 7.44894000
_cell_angle_alpha 60.32656000
_cell_angle_beta 72.32793000
_cell_angle_gamma 67.83440000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.96974321
_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 0.26491946 0.65516667 0.37311776 1
C C1 1 0.36836922 0.13906376 0.53112912 1
C C2 1 0.96056013 0.13308859 0.89581394 1
C C3 1 0.62551706 0.93856329 0.37323940 1
C C4 1 0.21770797 0.93258812 0.73792421 1
C C5 1 0.32115773 0.41648521 0.89593557 1
C C6 1 0.51709596 0.46999687 0.20000665 1
C C7 1 1.06898123 0.60165501 0.06904669 1
| -154.103436 |
2,256 | C-47654-5863-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44092000
_cell_length_b 4.21511000
_cell_length_c 11.31702000
_cell_angle_alpha 108.44073000
_cell_angle_beta 96.30572000
_cell_angle_gamma 89.95770000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 109.71932421
_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 0.20205457 0.06711338 0.61357297 1
C C1 1 0.55296240 0.06707895 0.36467156 1
C C2 1 0.36243263 0.68662088 0.95858749 1
C C3 1 -0.04206230 0.42417197 0.16779286 1
C C4 1 0.70368233 0.91521594 0.62096589 1
C C5 1 0.56109227 0.74732476 0.39193291 1
C C6 1 0.48024668 -0.02950766 0.21518954 1
C C7 1 0.29808749 0.64699223 0.82817564 1
C C8 1 0.95338746 0.76744863 0.15858712 1
C C9 1 0.88758731 0.70974446 0.02110894 1
C C10 1 0.70418102 0.57014982 0.62875124 1
C C11 1 0.17436581 0.36684603 0.57180344 1
C C12 1 0.77262849 0.62618328 0.76625202 1
C C13 1 0.06286310 0.59358341 0.39707358 1
C C14 1 0.45924709 0.27229904 0.17513980 1
C C15 1 0.08328987 0.27089690 0.42199749 1
| -154.245564 |
6,677 | C-177238-3489-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65891000
_cell_length_b 3.46143000
_cell_length_c 4.26412000
_cell_angle_alpha 88.05183000
_cell_angle_beta 105.77581000
_cell_angle_gamma 117.08554000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.59306952
_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 0.19905088 0.27923869 0.83804611 1
C C1 1 0.63526906 0.18789412 0.35880974 1
C C2 1 0.87363363 -0.05025572 0.83508287 1
C C3 1 0.57721280 0.90207866 0.59326690 1
C C4 1 0.81577298 0.66089456 0.06735704 1
C C5 1 -0.03671724 0.51540468 0.35853434 1
C C6 1 0.25184125 0.57187140 0.59009786 1
C C7 1 0.48780845 0.33367611 0.06782214 1
| -154.065711 |
5,925 | C-53822-9555-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48723000
_cell_length_b 2.48757000
_cell_length_c 6.08847000
_cell_angle_alpha 89.99980000
_cell_angle_beta 89.99651000
_cell_angle_gamma 120.03824000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61088482
_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 0.16675443 0.68816289 0.68567360 1
C C1 1 0.50000601 0.35460278 0.35234128 1
C C2 1 -0.16522581 0.02218102 1.01901992 1
C C3 1 0.83341764 0.02130199 0.26948813 1
C C4 1 0.49990747 0.35471152 0.60281353 1
C C5 1 0.16804746 0.68881930 0.93616165 1
| -154.540357 |
7,914 | C-56473-8976-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55664000
_cell_length_b 4.61489000
_cell_length_c 4.57660000
_cell_angle_alpha 103.78890000
_cell_angle_beta 90.35643000
_cell_angle_gamma 106.70575000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.06561305
_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 0.18657891 0.11939263 0.48421930 1
C C1 1 0.35428343 0.45191070 0.63124345 1
C C2 1 0.36347163 0.47275455 0.14936675 1
C C3 1 0.44198292 0.63865031 0.44071022 1
C C4 1 0.60922631 0.97104499 0.58670519 1
C C5 1 0.60719466 0.96703320 0.94799579 1
C C6 1 0.43355430 0.61843991 0.92250321 1
C C7 1 0.18887893 0.12423520 0.12236389 1
| -154.152586 |
9,318 | C-172963-753-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13683000
_cell_length_b 4.23183000
_cell_length_c 4.39432000
_cell_angle_alpha 87.99836000
_cell_angle_beta 68.99525000
_cell_angle_gamma 91.36247000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.71854866
_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 0.95257124 0.61064597 0.74031478 1
C C1 1 0.65620049 0.60982774 1.03663148 1
C C2 1 0.12703582 0.96646212 0.21197780 1
C C3 1 0.68593200 0.36887924 0.25114750 1
C C4 1 0.60662132 0.99816776 0.69181556 1
C C5 1 0.48137855 0.25607611 0.56707443 1
C C6 1 0.43985074 0.85184093 1.00871005 1
C C7 1 1.00258909 0.22426737 1.08741787 1
C C8 1 0.92204424 0.85242233 0.52704270 1
C C9 1 0.16850952 0.36951932 0.77027543 1
| -154.229925 |
3,130 | C-134169-158-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59703000
_cell_length_b 3.62924000
_cell_length_c 5.52613000
_cell_angle_alpha 112.88324000
_cell_angle_beta 121.80289000
_cell_angle_gamma 87.04620000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.78916030
_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 0.45699359 0.86170854 0.91008767 1
C C1 1 0.74746945 0.91447802 0.24102951 1
C C2 1 0.84129779 1.02348037 0.72025912 1
C C3 1 0.21831404 0.44360650 0.68500641 1
C C4 1 0.30006219 0.27540206 0.42251601 1
C C5 1 0.29023784 0.52343825 0.22085673 1
C C6 1 0.06153575 -0.14254990 0.19685485 1
C C7 1 0.83680342 0.36387415 0.46704014 1
C C8 1 0.68166412 0.35557198 0.64017899 1
C C9 1 0.77096083 0.80490775 0.86600301 1
C C10 1 0.22813619 0.19571000 0.88628890 1
C C11 1 0.67714208 0.69625508 0.38725357 1
| -154.076908 |
2,474 | C-170914-4021-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51077000
_cell_length_b 4.80471000
_cell_length_c 4.93436000
_cell_angle_alpha 67.61946000
_cell_angle_beta 59.37716000
_cell_angle_gamma 89.98847000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.94023871
_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 0.15452706 0.97226356 0.05486204 1
C C1 1 0.41105058 0.48814697 0.29752520 1
C C2 1 0.81311681 0.29214862 0.39534626 1
C C3 1 0.77882874 0.48857770 0.92989823 1
C C4 1 0.18118724 0.29257657 0.02755692 1
C C5 1 0.43954572 0.80907119 0.26982085 1
C C6 1 0.07235786 0.80896783 0.63673250 1
C C7 1 0.52096067 0.97235326 0.68812190 1
| -154.241665 |
6,145 | C-170871-2485-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13349000
_cell_length_b 3.08286000
_cell_length_c 8.72827000
_cell_angle_alpha 73.52188000
_cell_angle_beta 79.79605000
_cell_angle_gamma 46.06050000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.19645218
_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 0.03077427 0.01278175 0.96204762 1
C C1 1 0.02910757 0.67779514 0.29525972 1
C C2 1 0.53752020 0.93842219 0.54536689 1
C C3 1 1.03579619 0.18595957 0.79536824 1
C C4 1 0.03513209 0.51961950 0.46186466 1
C C5 1 0.53727328 0.77139417 0.71215628 1
C C6 1 0.52688759 0.25913278 0.21179291 1
C C7 1 0.52888991 0.42696699 0.04523177 1
| -154.451245 |
1,897 | C-170896-9077-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48357000
_cell_length_b 5.41618000
_cell_length_c 4.32714000
_cell_angle_alpha 60.65105000
_cell_angle_beta 66.73540000
_cell_angle_gamma 67.17732000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.21759594
_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 0.66872870 0.42512914 0.92684415 1
C C1 1 0.58238983 0.70915795 0.59510826 1
C C2 1 0.79233399 0.70910549 0.20568559 1
C C3 1 -0.00982949 0.42512458 1.15798113 1
C C4 1 0.11132120 0.18376030 0.77852034 1
C C5 1 0.78874379 0.18387977 0.54771027 1
C C6 1 0.98618540 0.90031455 0.49967978 1
C C7 1 0.19705677 0.90013272 0.11013088 1
| -154.06635 |
6,488 | C-72718-9015-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35529000
_cell_length_b 2.46165000
_cell_length_c 5.27638000
_cell_angle_alpha 89.82556000
_cell_angle_beta 87.46464000
_cell_angle_gamma 110.60839000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.74371198
_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 0.52825109 0.42444739 0.34974132 1
C C1 1 0.71358076 1.01506711 0.22424094 1
C C2 1 0.35009609 0.83231380 1.02549428 1
C C3 1 0.45796897 0.38647085 0.62435959 1
C C4 1 0.16503549 0.24197254 0.15158257 1
C C5 1 0.41986080 0.86798301 0.75098320 1
| -154.14135 |
970 | C-40138-885-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47742000
_cell_length_b 2.55901000
_cell_length_c 5.71822000
_cell_angle_alpha 92.66467000
_cell_angle_beta 77.49180000
_cell_angle_gamma 89.90424000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.35077143
_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 1.17740638 0.96056470 0.42786105 1
C C1 1 0.86433726 1.01741717 1.05000465 1
C C2 1 0.29143122 0.01758385 0.19467322 1
C C3 1 0.52416585 0.47746418 0.73403858 1
C C4 1 0.60490124 -0.04135198 0.57311460 1
C C5 1 -0.05383576 0.49560449 0.88882750 1
| -154.275723 |
4,516 | C-90815-4602-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43142000
_cell_length_b 4.20187000
_cell_length_c 5.79169000
_cell_angle_alpha 87.40016000
_cell_angle_beta 77.07091000
_cell_angle_gamma 90.02762000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.60795181
_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 0.20230369 0.77156846 0.65572898 1
C C1 1 0.03322437 0.68809974 0.15519424 1
C C2 1 0.70230369 0.27156846 0.65572898 1
C C3 1 0.53309892 0.52065297 0.15600072 1
C C4 1 0.03309892 0.02065297 0.15600072 1
C C5 1 0.20253301 0.43902483 0.65470121 1
C C6 1 0.70253301 0.93902483 0.65470121 1
C C7 1 0.53322437 0.18809974 0.15519424 1
| -154.45337 |
6,024 | C-107723-4437-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47571000
_cell_length_b 4.18394000
_cell_length_c 5.39384000
_cell_angle_alpha 112.84143000
_cell_angle_beta 117.31699000
_cell_angle_gamma 89.99682000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.65221921
_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 0.22619435 0.99333675 0.29702714 1
C C1 1 0.23854783 0.74990768 0.80851993 1
C C2 1 0.23940201 0.11980287 0.80891267 1
C C3 1 0.58481252 0.17212840 0.65401210 1
C C4 1 0.57145603 0.41694875 0.14236721 1
C C5 1 0.58411855 0.54216444 0.65375874 1
C C6 1 0.57124910 0.78580226 0.14196875 1
C C7 1 0.22618791 0.36460285 0.29730755 1
| -154.40417 |
7,117 | C-145300-1207-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45209000
_cell_length_b 3.49024000
_cell_length_c 4.70798000
_cell_angle_alpha 109.04693000
_cell_angle_beta 103.19339000
_cell_angle_gamma 104.94359000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.68080439
_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 0.91042117 0.35511229 0.42209519 1
C C1 1 0.75759830 0.95879214 0.18670546 1
C C2 1 0.33651920 0.64719960 0.13769204 1
C C3 1 0.41315231 0.11595239 0.68576524 1
C C4 1 0.25493892 0.19700737 -0.07686416 1
C C5 1 0.67418465 0.48681437 0.63739694 1
C C6 1 0.33165492 0.66578787 0.47135226 1
C C7 1 -0.00622258 0.82579606 -0.02841986 1
| -154.098909 |
5,408 | C-170352-5915-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44554000
_cell_length_b 5.65780000
_cell_length_c 5.64059000
_cell_angle_alpha 73.73880000
_cell_angle_beta 56.66781000
_cell_angle_gamma 62.43632000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.77067638
_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 0.25120092 0.99337936 0.58566355 1
C C1 1 1.09117189 0.15528172 -0.01103891 1
C C2 1 0.70223792 0.97638865 0.06712207 1
C C3 1 0.50173100 0.16194866 0.65298180 1
C C4 1 0.02241015 0.53769825 0.36342080 1
C C5 1 0.15851980 0.79052931 0.82799585 1
C C6 1 0.83851938 0.61619285 0.82460015 1
C C7 1 0.63779066 0.42890236 0.07409517 1
C C8 1 0.66773022 0.83832169 0.33124125 1
C C9 1 0.36621395 0.45366214 0.54727776 1
| -154.110416 |
3,811 | C-157679-4918-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03042000
_cell_length_b 3.64102000
_cell_length_c 4.37080000
_cell_angle_alpha 77.02312000
_cell_angle_beta 69.87436000
_cell_angle_gamma 46.16105000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.43024174
_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 0.14288931 0.02899135 0.08799278 1
C C1 1 0.64242903 1.09042110 0.58712552 1
C C2 1 0.83956583 0.67980796 0.39743451 1
C C3 1 1.13705979 0.65106922 1.08855550 1
C C4 1 0.33396973 1.24066023 0.89866658 1
C C5 1 0.83400331 0.30178624 0.39791172 1
| -154.118978 |
8,803 | C-170892-2455-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31659000
_cell_length_b 4.67960000
_cell_length_c 3.33607000
_cell_angle_alpha 69.09832000
_cell_angle_beta 90.01639000
_cell_angle_gamma 89.74031000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.36903155
_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 0.83814194 0.12117834 0.48594180 1
C C1 1 0.19050105 0.13499336 0.15550783 1
C C2 1 0.35283934 0.45128399 -0.00297824 1
C C3 1 0.13119662 0.96929355 0.85953132 1
C C4 1 0.45767691 0.94748141 0.51889107 1
C C5 1 0.08745882 0.63881747 0.17300068 1
C C6 1 0.41284392 0.61700897 0.53530991 1
C C7 1 0.70688960 0.46532701 0.31399043 1
| -154.145408 |
8,410 | C-126145-2991-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49713000
_cell_length_b 3.51415000
_cell_length_c 3.32329000
_cell_angle_alpha 89.96891000
_cell_angle_beta 89.94751000
_cell_angle_gamma 60.23768000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.45405631
_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 0.36362834 0.28291766 0.87521842 1
C C1 1 0.05996404 0.58580394 0.20865773 1
C C2 1 0.59586747 0.81960385 0.04035263 1
C C3 1 1.05899255 0.28280144 0.54066758 1
C C4 1 0.29105986 0.81930088 0.37531613 1
C C5 1 0.59444804 0.51691503 0.70859831 1
| -154.395047 |
3,855 | C-41270-7708-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48764000
_cell_length_b 4.30391000
_cell_length_c 4.30484000
_cell_angle_alpha 48.18666000
_cell_angle_beta 73.20859000
_cell_angle_gamma 73.21434000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.58705992
_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 0.22254012 0.60300992 1.09960646 1
C C1 1 0.38920679 0.18622125 0.18306180 1
C C2 1 0.55587345 0.26967659 0.76627313 1
C C3 1 0.72254012 0.85288792 0.84972847 1
C C4 1 0.88920679 0.93634326 0.43293979 1
C C5 1 0.05587345 0.51955459 0.51639513 1
| -154.544909 |
3,414 | C-136393-5526-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45440000
_cell_length_b 6.64921000
_cell_length_c 10.09278000
_cell_angle_alpha 111.01592000
_cell_angle_beta 104.06256000
_cell_angle_gamma 90.02447000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 148.44888106
_cell_formula_units_Z 22
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.09576761 0.85518918 0.61865686 1
C C1 1 0.81173292 0.30039058 0.33803729 1
C C2 1 0.37890694 0.14725445 0.90446777 1
C C3 1 0.97847856 0.44093312 0.50789824 1
C C4 1 -0.18982225 0.06510445 0.83629374 1
C C5 1 0.67868622 0.89371433 0.70165563 1
C C6 1 0.29655246 0.60610395 0.82574703 1
C C7 1 0.31245202 0.82019578 0.33998786 1
C C8 1 0.10708643 0.33049082 0.12847320 1
C C9 1 0.26388739 0.39047455 0.28817487 1
C C10 1 0.95885541 0.65259037 0.48400602 1
C C11 1 0.55880965 0.41529317 0.58908972 1
C C12 1 0.03312611 0.07591454 0.56044648 1
C C13 1 0.71940502 0.55588933 0.74940970 1
C C14 1 1.02841013 0.79835753 0.05237640 1
C C15 1 0.75869241 0.05579428 0.28205311 1
C C16 1 0.45388347 0.73343438 -0.02138737 1
C C17 1 0.53227245 0.28359043 1.05394274 1
C C18 1 1.18574415 0.92797144 0.20869370 1
C C19 1 0.56465839 0.19645265 0.59317025 1
C C20 1 0.36386823 0.63168885 0.38840692 1
C C21 1 0.86968589 0.95017329 0.39646385 1
| -154.177587 |
391 | C-73615-2489-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18792000
_cell_length_b 4.75299000
_cell_length_c 6.59886000
_cell_angle_alpha 90.01070000
_cell_angle_beta 63.11065000
_cell_angle_gamma 81.83417000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 88.03698968
_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 0.92522703 0.76276045 0.60862533 1
C C1 1 -0.06986841 -0.00009614 0.48350379 1
C C2 1 0.92740798 0.84666973 0.81421376 1
C C3 1 -0.05931437 0.49762281 0.30055030 1
C C4 1 0.93809224 0.26063161 0.17703125 1
C C5 1 0.93388625 0.49904740 0.51501624 1
C C6 1 0.92946714 0.23731977 0.60778318 1
C C7 1 -0.07469927 0.15337197 0.81465507 1
C C8 1 0.94257643 0.73526135 0.17616924 1
C C9 1 0.93596115 0.34551271 0.97178627 1
C C10 1 0.93624338 -0.00140599 0.26914851 1
C C11 1 -0.06626575 0.65220263 0.97233375 1
| -154.292183 |
506 | C-152575-7588-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77335000
_cell_length_b 3.63862000
_cell_length_c 5.09343000
_cell_angle_alpha 67.63392000
_cell_angle_beta 68.36148000
_cell_angle_gamma 87.54079000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.89777264
_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 0.20669645 0.46583180 0.98396889 1
C C1 1 0.51698893 0.61972285 0.67435350 1
C C2 1 0.01620868 0.67939107 0.17484393 1
C C3 1 0.70812057 0.02498249 0.48295793 1
C C4 1 -0.29252330 0.40616359 0.48347846 1
C C5 1 1.01556480 0.06057216 0.17536446 1
| -154.130993 |
791 | C-90809-799-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68430000
_cell_length_b 3.26710000
_cell_length_c 5.72891000
_cell_angle_alpha 124.79080000
_cell_angle_beta 117.56563000
_cell_angle_gamma 63.69329000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.65954465
_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 0.59030698 0.58922203 0.35346296 1
C C1 1 0.39265732 0.77103462 0.59032614 1
C C2 1 0.39241783 0.14176469 1.09026393 1
C C3 1 0.26082482 0.33553609 0.71837139 1
C C4 1 0.59000692 0.65236807 0.85346519 1
C C5 1 0.06317516 0.51734868 0.95523457 1
C C6 1 1.06347523 0.45420263 0.45523234 1
C C7 1 0.26106431 0.96480602 0.21843360 1
| -154.132769 |
298 | C-142751-9264-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43051000
_cell_length_b 3.88215000
_cell_length_c 6.32738000
_cell_angle_alpha 71.47904000
_cell_angle_beta 90.03048000
_cell_angle_gamma 89.95989000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.61047392
_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 0.59380345 0.08435197 0.27919331 1
C C1 1 0.59368406 0.42107458 0.61122342 1
C C2 1 0.09379394 0.66973600 0.86184728 1
C C3 1 0.59380216 0.58353029 0.77962469 1
C C4 1 0.59382525 -0.07978502 0.11159437 1
C C5 1 1.09377150 0.83303620 0.02986295 1
C C6 1 1.09377817 0.17126724 0.36109159 1
C C7 1 0.09363288 0.33487874 0.52895759 1
| -154.455998 |
9,023 | C-177268-8621-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28844000
_cell_length_b 2.47336000
_cell_length_c 6.08321000
_cell_angle_alpha 90.00029000
_cell_angle_beta 89.98567000
_cell_angle_gamma 112.13241000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.83202628
_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 0.41246208 0.90453048 0.33242810 1
C C1 1 0.13499032 0.26648399 0.33236159 1
C C2 1 0.41246208 0.40453048 0.83242810 1
C C3 1 0.77423025 1.08513975 1.15200299 1
C C4 1 0.77411460 0.58508448 0.01304552 1
C C5 1 0.77423025 0.58513975 0.65200299 1
C C6 1 0.13499032 0.76648399 0.83236159 1
C C7 1 0.77411460 1.08508448 0.51304552 1
| -154.328865 |
325 | C-102899-3014-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43074000
_cell_length_b 4.85844000
_cell_length_c 5.63085000
_cell_angle_alpha 87.17578000
_cell_angle_beta 90.97160000
_cell_angle_gamma 120.17206000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.41677344
_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 1.01046642 0.14364683 0.87268864 1
C C1 1 0.30934095 0.93474524 0.37640606 1
C C2 1 0.30937646 0.43473905 0.37641478 1
C C3 1 0.97584080 0.10178688 0.37650828 1
C C4 1 0.67698223 0.81070952 0.87265455 1
C C5 1 0.97589547 0.60178564 0.37650173 1
C C6 1 0.01042377 0.64365476 0.87266166 1
C C7 1 0.67703620 0.31070138 0.87265190 1
| -154.451631 |
5,424 | C-80202-9135-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48515000
_cell_length_b 2.43799000
_cell_length_c 9.79459000
_cell_angle_alpha 82.82981000
_cell_angle_beta 95.06390000
_cell_angle_gamma 69.53264000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 76.57595418
_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 0.41354323 0.75135984 0.73929906 1
C C1 1 0.47150432 0.64663892 0.89147928 1
C C2 1 0.51685596 0.01389545 0.11509539 1
C C3 1 0.92469451 -0.34530911 0.41690509 1
C C4 1 -0.12157131 0.40232112 -0.02713518 1
C C5 1 0.19324232 0.12395719 0.21414613 1
C C6 1 0.23283445 0.55826732 0.30379967 1
C C7 1 0.78587045 0.37730768 0.11760762 1
C C8 1 0.32150963 0.40617660 0.51800176 1
C C9 1 0.29926799 0.20085862 0.95801096 1
C C10 1 0.38389414 0.30090862 0.66883626 1
C C11 1 0.63420482 0.30053866 0.41702826 1
| -154.105568 |
8,119 | C-152560-3717-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48131000
_cell_length_b 4.21759000
_cell_length_c 3.68834000
_cell_angle_alpha 104.88808000
_cell_angle_beta 109.63564000
_cell_angle_gamma 89.96103000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97808336
_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 1.16650654 0.88142779 0.73119825 1
C C1 1 0.42648062 0.45261386 0.24576464 1
C C2 1 0.74395124 0.75029193 0.88711369 1
C C3 1 0.20270678 0.24621054 0.80033418 1
C C4 1 0.62385316 0.37671720 0.64289893 1
C C5 1 0.94631346 0.67506689 0.28537181 1
| -154.309202 |
3,655 | C-152589-5332-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35639000
_cell_length_b 3.91590000
_cell_length_c 4.37461000
_cell_angle_alpha 128.26994000
_cell_angle_beta 104.19961000
_cell_angle_gamma 82.45608000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.74549877
_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 0.10631840 0.40969513 0.11912969 1
C C1 1 0.29853043 1.00418221 0.90640195 1
C C2 1 0.79835785 0.56410377 0.96568813 1
C C3 1 0.60554037 0.96928574 0.17839519 1
C C4 1 0.29862817 0.62288091 0.52585947 1
C C5 1 0.60497247 0.34994923 0.55920277 1
| -154.122048 |
1,600 | C-13909-5753-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42932000
_cell_length_b 3.11349000
_cell_length_c 6.81932000
_cell_angle_alpha 58.71096000
_cell_angle_beta 75.51346000
_cell_angle_gamma 85.50409000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.59307102
_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 0.41660770 0.04304680 0.77142074 1
C C1 1 0.52852382 0.48739879 0.54940595 1
C C2 1 -0.13882802 0.82187421 0.88350687 1
C C3 1 0.74946561 0.37731575 0.10542889 1
C C4 1 0.08356049 0.70897016 0.43791075 1
C C5 1 0.19438770 0.15603439 0.21698600 1
| -154.427639 |
5,170 | C-148254-5891-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42836000
_cell_length_b 5.60420000
_cell_length_c 4.68311000
_cell_angle_alpha 113.99569000
_cell_angle_beta 103.27433000
_cell_angle_gamma 92.93736000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 55.91426030
_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 0.03909137 0.53728225 0.37147447 1
C C1 1 0.28897576 0.28588017 0.87172670 1
C C2 1 0.70639805 0.20182793 0.70559498 1
C C3 1 -0.04369719 0.95140723 0.20559547 1
C C4 1 0.20645214 0.70300134 0.70530377 1
C C5 1 0.53889162 0.03607837 0.37160981 1
C C6 1 0.78905502 0.78767432 0.87135382 1
C C7 1 0.45650332 0.45320401 0.20533478 1
| -154.403981 |
1,796 | C-102883-8617-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48531000
_cell_length_b 4.67947000
_cell_length_c 4.78120000
_cell_angle_alpha 92.26722000
_cell_angle_beta 58.66808000
_cell_angle_gamma 105.41902000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.45652294
_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 0.69318368 0.96964131 0.14899443 1
C C1 1 1.03065108 0.28318988 0.96908495 1
C C2 1 0.54575225 0.73911860 0.68145274 1
C C3 1 0.48424457 0.42797803 0.08796310 1
C C4 1 -0.17878960 0.74151816 0.90722436 1
C C5 1 0.44462004 0.39826679 0.61325611 1
C C6 1 0.96791285 -0.02829970 0.37511970 1
C C7 1 0.07137443 0.31256332 0.44341171 1
| -154.366619 |
6,140 | C-176687-5509-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45185000
_cell_length_b 5.90030000
_cell_length_c 4.59173000
_cell_angle_alpha 78.43570000
_cell_angle_beta 74.52438000
_cell_angle_gamma 65.37270000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.89234900
_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 -0.08354660 0.28178613 0.72377893 1
C C1 1 0.95283839 0.62326162 0.96800091 1
C C2 1 0.88736068 0.53011203 0.28026963 1
C C3 1 0.04259604 1.04517181 0.94358366 1
C C4 1 -0.07169346 0.87496614 0.51436956 1
C C5 1 0.24076354 0.44817950 0.74062117 1
C C6 1 1.12440261 0.24809300 0.37295799 1
C C7 1 0.21981795 0.61574929 0.44480185 1
C C8 1 -0.18584791 0.10145293 0.28749188 1
C C9 1 0.73974287 0.89394735 0.85313692 1
| -154.205651 |
3,850 | C-106839-3195-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12428000
_cell_length_b 4.32531000
_cell_length_c 5.61716000
_cell_angle_alpha 78.06745000
_cell_angle_beta 88.56204000
_cell_angle_gamma 67.40202000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 90.34708520
_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 0.70048463 0.56267112 0.35202980 1
C C1 1 -0.06044568 0.51235981 0.54291657 1
C C2 1 -0.19405618 0.76929595 0.67458661 1
C C3 1 0.40439751 0.87139049 0.36527190 1
C C4 1 0.96137608 0.95471551 1.01140936 1
C C5 1 0.34081442 0.41046677 -0.14826269 1
C C6 1 0.64447673 0.25652058 0.00062304 1
C C7 1 0.47777662 -0.00316911 0.56802401 1
C C8 1 0.78351878 0.32686893 1.20626605 1
C C9 1 1.10034240 1.02576345 0.21644321 1
C C10 1 0.26802578 0.28436942 0.64957364 1
C C11 1 0.04433151 0.71894037 0.86582489 1
| -154.108606 |
6,712 | C-40118-1783-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42626000
_cell_length_b 4.22434000
_cell_length_c 4.22455000
_cell_angle_alpha 88.59639000
_cell_angle_beta 90.00489000
_cell_angle_gamma 89.98626000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.28588626
_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 0.41200021 0.21348536 0.82898440 1
C C1 1 0.90900383 0.77836068 0.39478908 1
C C2 1 -0.08799489 0.36970481 0.80448154 1
C C3 1 0.91066547 0.71858094 0.74345878 1
C C4 1 0.40899269 0.80438732 0.23826495 1
C C5 1 0.41062039 0.86445989 0.88974835 1
| -154.310467 |
8,324 | C-92142-9665-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46850000
_cell_length_b 3.37058000
_cell_length_c 7.02873000
_cell_angle_alpha 125.58387000
_cell_angle_beta 121.67169000
_cell_angle_gamma 68.64079000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.33157549
_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 0.77532920 0.93540542 0.86999524 1
C C1 1 0.40584248 0.10643505 0.34807493 1
C C2 1 0.17201850 0.75340634 0.07400244 1
C C3 1 0.23607786 0.63842998 0.74513807 1
C C4 1 0.00255585 0.28349119 0.47116275 1
C C5 1 0.63300061 0.45647513 -0.05072704 1
| -154.146598 |
7,128 | C-53816-1600-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44049000
_cell_length_b 4.57022000
_cell_length_c 5.88350000
_cell_angle_alpha 108.59188000
_cell_angle_beta 78.02333000
_cell_angle_gamma 105.46360000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.40444659
_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 0.35500922 0.64222619 0.52015298 1
C C1 1 0.16545948 0.39275146 0.65028772 1
C C2 1 0.49049417 0.64725619 0.25336166 1
C C3 1 0.28397533 0.00156489 0.02564827 1
C C4 1 0.89790131 0.83483744 0.62429195 1
C C5 1 0.77772654 0.84837448 0.88440698 1
C C6 1 1.08014162 0.07683429 0.50231974 1
C C7 1 0.10744384 0.87450899 0.24987164 1
C C8 1 0.62106098 0.47613435 0.82469089 1
C C9 1 0.45243430 0.35970412 0.04575827 1
| -154.066043 |
7,547 | C-76010-2418-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47286000
_cell_length_b 4.60464000
_cell_length_c 5.96707000
_cell_angle_alpha 82.21421000
_cell_angle_beta 78.02936000
_cell_angle_gamma 57.55035000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.06523655
_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 0.77866959 0.32798292 0.49421737 1
C C1 1 -0.24673862 0.78966534 0.62262886 1
C C2 1 0.59249862 0.61160761 0.29792387 1
C C3 1 0.80230098 0.52436700 0.05307083 1
C C4 1 0.48507154 0.12173085 0.49260998 1
C C5 1 0.41156860 0.59820806 0.68902937 1
C C6 1 0.36602175 0.51800705 -0.06047447 1
C C7 1 0.87222184 0.80058428 0.36073589 1
| -154.129756 |
9,971 | C-157701-8688-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42878000
_cell_length_b 5.44435000
_cell_length_c 5.36352000
_cell_angle_alpha 72.76990000
_cell_angle_beta 90.15407000
_cell_angle_gamma 79.32182000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.44133881
_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 0.60042172 0.74850503 0.11067601 1
C C1 1 1.11759796 0.70580301 0.24548226 1
C C2 1 0.16245657 0.58334918 0.53429700 1
C C3 1 0.31167064 0.21747055 0.30198590 1
C C4 1 0.78617183 0.28070789 0.89674269 1
C C5 1 0.73621060 0.40221654 0.60853482 1
C C6 1 0.80696593 0.23095555 0.42872361 1
C C7 1 0.58837286 0.76882777 0.84018177 1
C C8 1 0.09239604 0.75613054 0.71313621 1
C C9 1 0.30219165 0.23996114 1.03099734 1
| -154.185515 |
1,208 | C-126181-8319-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47160000
_cell_length_b 4.70286000
_cell_length_c 7.92906000
_cell_angle_alpha 101.50121000
_cell_angle_beta 108.20190000
_cell_angle_gamma 74.79467000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 83.79092521
_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 0.03214249 0.98211672 0.80877909 1
C C1 1 1.04033951 0.72881373 0.69069380 1
C C2 1 0.38576556 0.57021589 -0.04230469 1
C C3 1 0.26117517 0.44709382 0.76968910 1
C C4 1 0.60282231 0.51187815 0.14331347 1
C C5 1 0.29862104 0.64565692 0.40787363 1
C C6 1 -0.14981300 -0.03486917 0.11723487 1
C C7 1 0.43645728 0.29436587 0.36756768 1
C C8 1 0.25559203 0.90761258 0.99467274 1
C C9 1 0.80173867 0.24858384 0.71315222 1
C C10 1 0.08558264 0.68702352 0.21390969 1
C C11 1 0.82550185 0.78100328 0.50284800 1
C C12 1 0.83577060 0.24472753 0.24267883 1
C C13 1 0.67736595 1.11870353 0.52109056 1
| -154.097381 |
2,383 | C-107723-4437-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51970000
_cell_length_b 3.80785000
_cell_length_c 11.22375000
_cell_angle_alpha 93.27829000
_cell_angle_beta 106.37178000
_cell_angle_gamma 97.18426000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 102.02579157
_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 0.58387649 1.11322520 0.52740986 1
C C1 1 0.16451660 1.25105169 0.57136634 1
C C2 1 0.01602190 0.13288505 0.02262390 1
C C3 1 0.93900917 0.67033664 0.72767062 1
C C4 1 0.89970042 0.00605494 0.13913040 1
C C5 1 0.83712862 -0.31736829 0.38899038 1
C C6 1 0.09005212 0.00024719 0.81911506 1
C C7 1 0.41564697 0.82770382 0.43224498 1
C C8 1 0.35022467 0.51149309 0.67952960 1
C C9 1 1.08541922 0.26650558 0.24737255 1
C C10 1 0.31191437 0.84427888 0.09191576 1
C C11 1 0.57716532 0.56980953 0.92053039 1
C C12 1 0.16094939 0.51435222 1.00024772 1
C C13 1 0.66629018 0.40245861 0.29176433 1
C C14 1 -0.32682169 -0.05595600 0.89837395 1
C C15 1 0.23444616 0.38083817 0.79642555 1
| -154.087959 |
6,751 | C-172943-9308-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06775000
_cell_length_b 4.23517000
_cell_length_c 5.97953000
_cell_angle_alpha 124.82951000
_cell_angle_beta 133.10130000
_cell_angle_gamma 80.95706000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.89718422
_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 0.68322733 0.14251573 0.24771631 1
C C1 1 0.12760235 0.58456717 0.18714495 1
C C2 1 0.74622558 0.20417691 0.80727566 1
C C3 1 0.70561327 0.54948129 0.46110058 1
C C4 1 0.08644002 0.92997067 0.84070070 1
C C5 1 1.14941034 0.99148092 0.40019489 1
| -154.099851 |
4,304 | C-184046-597-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47798000
_cell_length_b 2.47740000
_cell_length_c 6.31078000
_cell_angle_alpha 78.67083000
_cell_angle_beta 89.98818000
_cell_angle_gamma 59.97784000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.66982447
_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 0.24517530 0.64326661 0.87526916 1
C C1 1 0.46989087 0.19959338 0.54448264 1
C C2 1 0.69271833 0.75344492 0.20987356 1
C C3 1 0.55057342 0.03297544 0.79202798 1
C C4 1 0.77627626 0.58838348 0.46084572 1
C C5 1 0.33085283 0.47540607 0.12625374 1
| -154.525859 |
9,678 | C-92109-5617-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44819000
_cell_length_b 6.06635000
_cell_length_c 7.20952000
_cell_angle_alpha 59.30017000
_cell_angle_beta 93.36343000
_cell_angle_gamma 101.12982000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 90.23435479
_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 0.86891989 0.42885478 0.90352661 1
C C1 1 1.10764897 0.69138478 0.92085522 1
C C2 1 1.12373830 0.63703422 0.14547010 1
C C3 1 0.67459052 0.84020577 0.80889968 1
C C4 1 0.25519585 0.11506857 0.23243211 1
C C5 1 0.21900081 0.93662569 0.47168916 1
C C6 1 0.81517872 0.13302458 0.67994261 1
C C7 1 0.61774070 0.56004286 0.46816884 1
C C8 1 0.33462582 0.44153928 0.77639564 1
C C9 1 0.38361306 0.27993121 0.66366330 1
C C10 1 0.18885815 0.65137455 0.53593153 1
C C11 1 0.62964618 0.61313762 0.24654686 1
C C12 1 -0.22297012 0.20243553 0.12622835 1
C C13 1 0.73998995 -0.02463144 0.56965058 1
| -154.124473 |
6,458 | C-141018-4458-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48210000
_cell_length_b 3.84911000
_cell_length_c 5.35913000
_cell_angle_alpha 135.81456000
_cell_angle_beta 90.00262000
_cell_angle_gamma 90.00085000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.68584710
_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 0.49248962 0.19831501 0.49688718 1
C C1 1 -0.00752161 -0.03753941 0.25990482 1
C C2 1 0.49244944 1.17040671 0.76438760 1
C C3 1 0.49225403 0.60860738 0.49787530 1
C C4 1 -0.00755891 0.40084032 0.99350832 1
C C5 1 0.99222582 0.37283699 0.26090460 1
| -154.152 |
6,066 | C-145309-7611-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45678000
_cell_length_b 3.66597000
_cell_length_c 6.91808000
_cell_angle_alpha 98.38735000
_cell_angle_beta 110.79852000
_cell_angle_gamma 109.60244000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.32841536
_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 0.76503524 0.22010044 0.81498272 1
C C1 1 0.73036140 0.48645693 0.14819374 1
C C2 1 0.71643470 0.77655258 0.49080469 1
C C3 1 1.02056357 0.23875524 1.06159454 1
C C4 1 0.04052609 0.67053837 0.86540253 1
C C5 1 0.05311169 0.97141168 0.72780486 1
C C6 1 0.74481430 0.78869629 0.01109224 1
C C7 1 0.06304091 0.68207866 0.38456907 1
| -154.286529 |
9,885 | C-9636-6240-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48781000
_cell_length_b 4.30453000
_cell_length_c 4.30433000
_cell_angle_alpha 80.40324000
_cell_angle_beta 73.17671000
_cell_angle_gamma 89.98091000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.44811676
_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 0.34372904 0.68536245 0.83560554 1
C C1 1 0.40533841 0.37269817 0.71076691 1
C C2 1 1.15533841 0.62269817 0.21076691 1
C C3 1 0.90533841 0.87269817 0.71076691 1
C C4 1 0.59372904 0.43536245 0.33560554 1
C C5 1 0.65533841 0.12269817 0.21076691 1
C C6 1 0.09372904 0.93536245 0.33560554 1
C C7 1 0.84372904 0.18536245 0.83560554 1
| -154.541983 |
1,515 | C-76034-2029-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46936000
_cell_length_b 5.33062000
_cell_length_c 8.08068000
_cell_angle_alpha 104.94775000
_cell_angle_beta 107.79668000
_cell_angle_gamma 90.00328000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.49016557
_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 0.65075631 0.92764708 0.99122763 1
C C1 1 0.46979179 0.18843173 0.80975870 1
C C2 1 0.73381189 0.18760347 0.57639346 1
C C3 1 0.22334834 0.63003706 0.06400685 1
C C4 1 0.26330912 0.36329083 0.10074742 1
C C5 1 -0.02260126 -0.06722451 0.32053237 1
C C6 1 0.86341614 0.75135676 0.70070771 1
C C7 1 0.27535756 0.60667700 0.61277972 1
C C8 1 0.06239947 0.52836816 0.40247784 1
C C9 1 0.54820161 1.03787948 0.39125972 1
C C10 1 0.47107982 0.44170105 0.31099478 1
C C11 1 0.79524465 0.78253601 0.13609695 1
C C12 1 0.88129063 1.04268386 0.72122226 1
C C13 1 0.06273062 0.78223348 0.90332984 1
C C14 1 0.67480359 0.21886947 1.01259668 1
C C15 1 0.30641063 0.34003578 0.64844718 1
| -154.095366 |
9,891 | C-41314-763-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48130000
_cell_length_b 4.22068000
_cell_length_c 3.68757000
_cell_angle_alpha 75.02918000
_cell_angle_beta 70.37117000
_cell_angle_gamma 89.98459000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98104130
_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 0.84735513 0.88929602 0.52432785 1
C C1 1 0.62263530 0.68261406 0.97018679 1
C C2 1 0.36792785 0.11104501 0.48377323 1
C C3 1 0.16758583 0.18693413 0.88110158 1
C C4 1 0.58947510 0.31762571 0.03774064 1
C C5 1 0.04390849 0.81294517 0.12752031 1
| -154.311155 |
9,493 | C-56491-7685-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48390000
_cell_length_b 2.49078000
_cell_length_c 7.51315000
_cell_angle_alpha 80.39043000
_cell_angle_beta 90.00518000
_cell_angle_gamma 90.03150000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.83047573
_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 0.65746839 0.95376564 0.61303170 1
C C1 1 0.65716384 0.19116117 0.14529093 1
C C2 1 0.65785546 0.28137829 0.96118952 1
C C3 1 1.15784410 0.33190524 0.85419365 1
C C4 1 0.15699213 0.13381629 0.25278727 1
C C5 1 0.65690710 0.51423278 0.49332120 1
C C6 1 0.15665407 0.57146268 0.37555584 1
C C7 1 0.15768420 0.89288941 0.73130979 1
| -154.337933 |
267 | C-57148-8436-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45572000
_cell_length_b 3.34853000
_cell_length_c 7.34131000
_cell_angle_alpha 101.79701000
_cell_angle_beta 80.34056000
_cell_angle_gamma 111.35584000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 54.74615626
_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 0.84753086 0.91160249 0.53924307 1
C C1 1 0.22739626 0.76193093 0.62928268 1
C C2 1 0.08951282 0.33622866 0.47999543 1
C C3 1 0.11023500 0.72094743 0.82645274 1
C C4 1 0.70791658 0.48386570 0.38880373 1
C C5 1 0.39437366 0.57524999 0.10242435 1
C C6 1 0.82403954 0.52575594 0.19113246 1
C C7 1 0.53986337 0.67263416 0.91518785 1
| -154.182285 |
1,927 | C-170920-9068-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45757000
_cell_length_b 7.58584000
_cell_length_c 5.72063000
_cell_angle_alpha 101.90175000
_cell_angle_beta 89.94878000
_cell_angle_gamma 99.30018000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 102.92568505
_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 0.56514768 0.65682462 0.62521028 1
C C1 1 0.50725697 0.53522770 -0.00277970 1
C C2 1 0.28738884 0.08790127 0.55544976 1
C C3 1 0.34675106 0.20743622 0.09088108 1
C C4 1 0.93241246 0.38086103 0.58573036 1
C C5 1 0.96904896 0.45716007 0.33838441 1
C C6 1 0.83425396 0.17970060 0.55622785 1
C C7 1 0.19741762 0.90758611 0.60800134 1
C C8 1 -0.19993880 0.11696071 0.06669440 1
C C9 1 0.15290477 0.82637191 0.05687518 1
C C10 1 0.47685336 0.47463594 0.71499411 1
C C11 1 0.69903372 0.91638746 1.00319448 1
C C12 1 0.67300857 0.86008512 0.72717325 1
C C13 1 0.06326279 0.65244186 0.47820015 1
C C14 1 0.44525547 0.40654828 0.18522632 1
C C15 1 0.06214905 0.64733519 1.04319154 1
| -154.067344 |
6,231 | C-126163-8054-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84747000
_cell_length_b 3.62703000
_cell_length_c 4.81440000
_cell_angle_alpha 67.86564000
_cell_angle_beta 97.90912000
_cell_angle_gamma 87.09135000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.33383692
_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 0.90877791 0.65839350 0.38535299 1
C C1 1 0.90774610 0.87234732 0.57591124 1
C C2 1 0.90774520 0.71782838 0.88548110 1
C C3 1 0.90914420 0.27724926 0.38523348 1
C C4 1 0.90705054 0.93145211 0.07623076 1
C C5 1 -0.09371466 0.31298813 0.07619992 1
| -154.143153 |
2,243 | C-157683-5975-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51145000
_cell_length_b 4.19264000
_cell_length_c 4.19228000
_cell_angle_alpha 121.26912000
_cell_angle_beta 72.34957000
_cell_angle_gamma 107.65941000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.37242953
_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 0.47341105 0.41397364 0.56453294 1
C C1 1 0.85936697 0.43281382 0.80764068 1
C C2 1 0.85972194 0.80176250 0.17618347 1
C C3 1 0.66652107 0.75815899 0.52067162 1
C C4 1 0.47367226 0.04454941 0.19524042 1
C C5 1 0.66624121 0.08843814 0.85124948 1
| -154.231722 |
9,552 | C-127240-2576-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52203000
_cell_length_b 7.26785000
_cell_length_c 8.89231000
_cell_angle_alpha 122.16534000
_cell_angle_beta 95.93498000
_cell_angle_gamma 101.54845000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 130.77924917
_cell_formula_units_Z 22
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.96910569 0.18467012 0.59215839 1
C C1 1 0.53496639 0.45534324 0.43683914 1
C C2 1 0.64860148 0.73496791 0.33787736 1
C C3 1 0.21952712 0.85228314 0.35974999 1
C C4 1 0.74573673 0.56605008 0.79602169 1
C C5 1 0.94529517 0.79729271 0.96913180 1
C C6 1 0.13888171 0.57290488 0.53715745 1
C C7 1 1.06632733 0.35242939 0.87600327 1
C C8 1 0.31075451 0.79556578 0.67112624 1
C C9 1 -0.08220803 -0.06871144 0.75351993 1
C C10 1 0.38080848 0.11085669 0.47276202 1
C C11 1 0.96966826 0.12937932 0.73698336 1
C C12 1 0.51188090 0.84035720 1.08736532 1
C C13 1 1.15996020 0.44030394 0.75503387 1
C C14 1 0.50240116 0.49314545 0.28203726 1
C C15 1 0.34531607 0.19247272 0.34215509 1
C C16 1 -0.09889203 0.38990405 0.16134540 1
C C17 1 0.32823817 0.71717707 0.17074448 1
C C18 1 -0.26621202 0.09732931 0.22109570 1
C C19 1 0.69460417 0.13978281 0.06817635 1
C C20 1 0.06928189 0.01216696 -0.04211200 1
C C21 1 0.01308407 0.47934126 1.05047568 1
| -154.073546 |
5,708 | C-47631-7826-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44878000
_cell_length_b 4.76884000
_cell_length_c 7.53340000
_cell_angle_alpha 55.71748000
_cell_angle_beta 82.64300000
_cell_angle_gamma 72.37199000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.17572712
_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 1.02146993 0.93483902 0.53354359 1
C C1 1 0.52202984 1.03060900 0.38807441 1
C C2 1 -0.07361352 0.04206445 0.68946068 1
C C3 1 0.17224174 0.52894123 0.67646665 1
C C4 1 0.45863636 -0.11602808 0.83476200 1
C C5 1 1.19404764 0.34830512 0.92025065 1
C C6 1 0.39711263 0.41887083 0.20062674 1
C C7 1 0.44350967 -0.02506544 0.99359601 1
C C8 1 0.75485615 0.42990389 0.60124814 1
C C9 1 0.72815885 0.64392247 0.19878730 1
C C10 1 0.57415138 0.48090679 -0.02268816 1
C C11 1 0.68703292 0.70974662 0.36790787 1
| -154.091591 |
9,104 | C-145309-7611-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59399000
_cell_length_b 3.56985000
_cell_length_c 4.75878000
_cell_angle_alpha 99.57803000
_cell_angle_beta 123.60237000
_cell_angle_gamma 92.63872000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.42963848
_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 0.34057271 0.14994025 0.26268465 1
C C1 1 0.00627419 0.53706237 0.81484940 1
C C2 1 0.93678698 0.84918695 1.05724782 1
C C3 1 0.50627419 1.03706237 0.81484940 1
C C4 1 0.43678698 0.34918695 0.05724782 1
C C5 1 0.84057271 0.64994025 0.26268465 1
C C6 1 0.10248846 0.73630907 0.60941257 1
C C7 1 0.60248846 0.23630907 0.60941257 1
| -154.191911 |
7,697 | C-157713-6979-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44393000
_cell_length_b 4.80561000
_cell_length_c 5.49171000
_cell_angle_alpha 70.47571000
_cell_angle_beta 89.97326000
_cell_angle_gamma 75.23825000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.52840636
_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 0.12572251 0.22409183 0.19759974 1
C C1 1 0.55921570 0.35574667 0.28953103 1
C C2 1 0.29992690 0.87536509 0.31396612 1
C C3 1 0.38536530 0.70344531 1.12754091 1
C C4 1 1.02520960 0.43063082 0.65143822 1
C C5 1 0.76906747 0.94259311 0.68447880 1
C C6 1 0.87244305 0.73159055 0.95282980 1
C C7 1 0.60092048 0.27913506 0.57798489 1
C C8 1 0.84945995 0.77909673 0.49252513 1
C C9 1 1.02870264 0.42341674 0.91975446 1
| -154.184252 |
367 | C-80157-890-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51452000
_cell_length_b 4.86998000
_cell_length_c 6.48999000
_cell_angle_alpha 117.65803000
_cell_angle_beta 98.66504000
_cell_angle_gamma 90.57834000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.29829363
_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 0.25568765 0.63138285 0.90717535 1
C C1 1 0.73959717 0.78428686 0.87592240 1
C C2 1 0.15435448 0.28148280 0.71576224 1
C C3 1 0.30654835 0.30672438 0.13282539 1
C C4 1 0.18346115 0.34628166 0.36266205 1
C C5 1 0.67571530 0.14607672 0.76361132 1
C C6 1 0.75724666 0.14529371 0.99936896 1
C C7 1 1.09521762 0.67889632 0.49394108 1
C C8 1 0.38734374 0.64407352 0.15793497 1
C C9 1 0.08041849 0.15392977 0.44786977 1
C C10 1 0.65117047 0.79549727 0.63979790 1
C C11 1 0.98224322 0.80041235 0.31109905 1
| -154.12766 |
4,039 | C-177284-4704-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84430000
_cell_length_b 4.79031000
_cell_length_c 5.77309000
_cell_angle_alpha 105.22607000
_cell_angle_beta 76.96261000
_cell_angle_gamma 146.66638000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.69079792
_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 0.04255439 0.35553070 0.20960030 1
C C1 1 0.63325639 0.61425707 0.88940176 1
C C2 1 0.03612226 0.42485309 0.46075027 1
C C3 1 0.28890738 0.80412395 0.13173158 1
C C4 1 0.79340706 -0.02191019 0.53865740 1
C C5 1 0.28310253 0.92503100 0.54881125 1
C C6 1 0.40928524 1.14427417 0.33915970 1
C C7 1 0.79888976 0.85665109 0.12110348 1
C C8 1 0.67033258 0.63711922 0.33122902 1
C C9 1 0.45080283 0.16750034 0.78006853 1
C C10 1 0.45949674 -0.06172099 0.89557432 1
C C11 1 0.62390064 -0.15688195 0.77460948 1
| -154.070798 |
9,527 | C-76034-2029-56 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46910000
_cell_length_b 4.92151000
_cell_length_c 4.84245000
_cell_angle_alpha 88.92747000
_cell_angle_beta 135.28404000
_cell_angle_gamma 111.52362000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.27960660
_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 0.20999244 0.42217286 -0.02565849 1
C C1 1 0.53534056 0.91948382 0.87467108 1
C C2 1 0.89223429 0.42248906 0.31495981 1
C C3 1 0.39758310 0.75825309 0.05507044 1
C C4 1 0.37594086 0.75968204 0.54493613 1
C C5 1 0.04205226 0.25532835 0.61414353 1
C C6 1 0.55695834 0.91800984 0.38491136 1
C C7 1 0.72495065 0.25586464 0.95480544 1
| -154.113419 |
2,807 | C-176646-2657-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47993000
_cell_length_b 3.68693000
_cell_length_c 4.83913000
_cell_angle_alpha 57.44584000
_cell_angle_beta 104.75151000
_cell_angle_gamma 109.61798000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97640125
_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 0.47962347 0.47470181 0.75661186 1
C C1 1 0.25937041 0.23597919 0.55028594 1
C C2 1 0.99903330 0.29206803 0.97843075 1
C C3 1 0.22128097 0.53075096 1.18529494 1
C C4 1 0.68112681 -0.05183971 0.68136588 1
C C5 1 0.79979454 0.81840132 0.05449053 1
| -154.307843 |
Subsets and Splits