Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
95 | C-41294-4189-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45018000
_cell_length_b 3.98357000
_cell_length_c 4.54516000
_cell_angle_alpha 92.30564000
_cell_angle_beta 74.34309000
_cell_angle_gamma 90.00205000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.67950180
_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 0.24102661 0.42732172 0.66910033 1
C C1 1 0.08616615 0.29765793 -0.01836376 1
C C2 1 0.55647549 0.11173318 0.04010093 1
C C3 1 0.80892333 0.49071014 0.53243662 1
C C4 1 0.49417196 0.81408089 1.16444962 1
C C5 1 -0.03463425 0.62642174 0.22177485 1
| -154.26069 |
5,104 | C-142851-2202-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45594000
_cell_length_b 6.12064000
_cell_length_c 8.96926000
_cell_angle_alpha 111.91199000
_cell_angle_beta 97.84570000
_cell_angle_gamma 101.57254000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 119.18269802
_cell_formula_units_Z 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.10469156 -0.08679187 1.02067742 1
C C1 1 0.44948996 0.85057942 0.77328269 1
C C2 1 0.90904645 0.97733413 0.57236490 1
C C3 1 1.38838311 0.45260619 0.06503658 1
C C4 1 -0.22888788 -0.01196767 0.27838066 1
C C5 1 0.54039329 0.28792189 0.52020897 1
C C6 1 0.12820336 0.65890876 0.33027206 1
C C7 1 0.11248545 0.51389880 0.43394622 1
C C8 1 0.73549805 0.82334987 0.38086018 1
C C9 1 0.51726179 0.14190679 0.62303757 1
C C10 1 0.25113805 0.34673463 0.88816513 1
C C11 1 0.54864766 0.88732781 0.93301325 1
C C12 1 0.88169586 0.81380144 0.67560417 1
C C13 1 0.96187584 0.51223187 0.14850946 1
C C14 1 0.20401169 -0.04890299 0.18063206 1
C C15 1 0.67883942 0.28763913 0.80485050 1
C C16 1 -0.31036082 0.56067017 0.54077176 1
C C17 1 -0.03623524 0.24115961 0.41346144 1
| -154.222978 |
9,060 | C-41318-6901-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48129000
_cell_length_b 3.68804000
_cell_length_c 4.21793000
_cell_angle_alpha 75.04865000
_cell_angle_beta 89.95458000
_cell_angle_gamma 70.35825000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.96505745
_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 0.80774488 0.68527994 0.44314339 1
C C1 1 0.00914681 1.28774032 0.36727284 1
C C2 1 0.58748391 0.13082405 0.23664231 1
C C3 1 0.55174267 0.19902364 0.87170924 1
C C4 1 1.13034859 0.04199527 0.74106913 1
C C5 1 0.32821384 0.64460737 0.66544619 1
| -154.309726 |
8,192 | C-126136-4977-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56450000
_cell_length_b 2.47974000
_cell_length_c 5.72676000
_cell_angle_alpha 102.46614000
_cell_angle_beta 89.44943000
_cell_angle_gamma 90.01980000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.55784516
_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 0.10397626 1.01370017 0.88416840 1
C C1 1 0.11380154 0.27661154 0.40887955 1
C C2 1 0.10398530 0.58559997 0.02851336 1
C C3 1 0.61099730 0.35725828 0.56933327 1
C C4 1 1.11271653 0.70341282 0.26381140 1
C C5 1 0.60839447 -0.06565529 0.72355311 1
| -154.286792 |
8,521 | C-152595-6978-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48110000
_cell_length_b 3.68921000
_cell_length_c 4.21640000
_cell_angle_alpha 75.21759000
_cell_angle_beta 89.94405000
_cell_angle_gamma 70.35996000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99295759
_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 0.94865307 0.27432241 0.60882549 1
C C1 1 1.17068443 0.82892299 0.81520057 1
C C2 1 -0.08867854 0.34575549 0.24354860 1
C C3 1 0.37024148 0.43088884 0.73984822 1
C C4 1 0.69013744 0.79062568 0.03742757 1
C C5 1 0.48967162 1.18871868 0.11263216 1
| -154.308721 |
7,076 | C-136206-8828-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48123000
_cell_length_b 3.69004000
_cell_length_c 4.84212000
_cell_angle_alpha 111.50939000
_cell_angle_beta 104.80837000
_cell_angle_gamma 109.68078000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01235610
_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 0.69831059 0.61572106 0.73000939 1
C C1 1 0.68204738 0.37663659 0.93649051 1
C C2 1 0.97238738 0.08883290 0.80527998 1
C C3 1 1.01262787 0.67222086 0.30177972 1
C C4 1 0.72131809 -0.04027237 0.43247807 1
C C5 1 -0.00424511 0.43279205 0.50813863 1
| -154.311764 |
8,756 | C-102873-2379-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45606000
_cell_length_b 3.66160000
_cell_length_c 6.44158000
_cell_angle_alpha 75.44915000
_cell_angle_beta 101.03123000
_cell_angle_gamma 109.52555000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.47986419
_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 0.56450650 0.54777105 0.48514238 1
C C1 1 0.20301892 0.47863107 0.82931346 1
C C2 1 0.66056377 0.50183923 0.72231449 1
C C3 1 0.29532967 0.42760204 0.06659052 1
C C4 1 0.14629527 -0.00296072 0.20264901 1
C C5 1 0.93899625 0.38196144 0.39769696 1
C C6 1 0.92190797 0.59348233 0.15368370 1
C C7 1 0.71053306 0.97811086 0.34899217 1
| -154.280243 |
4,998 | C-184048-1268-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.66116000
_cell_length_b 4.20797000
_cell_length_c 4.20827000
_cell_angle_alpha 60.00776000
_cell_angle_beta 91.30132000
_cell_angle_gamma 91.61257000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.79605138
_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 0.74656257 0.81809020 0.44817810 1
C C1 1 0.74677534 0.81800134 -0.21842765 1
C C2 1 0.74656277 0.15133191 0.11490455 1
C C3 1 0.74677514 0.48475963 0.11484591 1
C C4 1 0.74658883 0.48466561 0.44823773 1
C C5 1 0.74674908 0.15142593 0.78151272 1
| -154.28948 |
3,492 | C-172959-2703-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48037000
_cell_length_b 5.62769000
_cell_length_c 4.24261000
_cell_angle_alpha 97.82670000
_cell_angle_beta 90.00089000
_cell_angle_gamma 77.25814000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.19742205
_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 0.24357059 0.75933857 0.26706109 1
C C1 1 0.28531455 0.67549118 0.59301726 1
C C2 1 0.60270767 1.04435169 0.81758316 1
C C3 1 0.54937352 0.14973858 0.50677170 1
C C4 1 0.41808825 0.41197941 0.68298039 1
C C5 1 0.91867408 0.41063245 0.90356624 1
C C6 1 1.09405224 0.06164065 0.31977962 1
C C7 1 -0.21261377 0.67227353 0.08016235 1
C C8 1 0.05042893 0.14713200 -0.00569592 1
C C9 1 0.73294763 0.77856946 0.76963192 1
| -154.363162 |
1,027 | C-145313-1627-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28369000
_cell_length_b 4.63970000
_cell_length_c 5.61441000
_cell_angle_alpha 110.40293000
_cell_angle_beta 107.00429000
_cell_angle_gamma 90.05674000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 76.15896714
_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 0.62839230 0.90017115 0.55869581 1
C C1 1 0.69800830 0.09919158 0.05198884 1
C C2 1 0.72350327 0.57856045 0.49146908 1
C C3 1 0.89351794 0.09069084 0.82898300 1
C C4 1 0.35772847 1.06220395 0.43919067 1
C C5 1 0.14709248 0.57985491 0.71881306 1
C C6 1 0.25750402 0.92161010 0.93938376 1
C C7 1 0.06065674 0.92219631 0.16616290 1
C C8 1 0.89320685 0.41041790 0.82910356 1
C C9 1 0.74922006 0.43815924 0.21814353 1
C C10 1 0.47372664 0.40166766 0.60597892 1
C C11 1 0.89920683 0.60048093 0.09881906 1
| -154.11826 |
7,907 | C-193958-6227-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48781000
_cell_length_b 2.48780000
_cell_length_c 6.08783000
_cell_angle_alpha 89.97134000
_cell_angle_beta 90.00312000
_cell_angle_gamma 59.95632000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61627928
_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 0.42035406 0.46860702 0.77479554 1
C C1 1 0.75388706 0.80206800 0.19075570 1
C C2 1 0.08715881 0.13538215 0.10813448 1
C C3 1 0.42004564 0.46949427 0.52408520 1
C C4 1 0.08717061 0.13512502 0.85741189 1
C C5 1 0.75328902 0.80291615 0.44146849 1
| -154.54246 |
5,615 | C-130540-5836-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54146000
_cell_length_b 5.47394000
_cell_length_c 5.83751000
_cell_angle_alpha 117.46459000
_cell_angle_beta 78.36698000
_cell_angle_gamma 117.73431000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.77050453
_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 -0.03297340 0.03774558 0.34033991 1
C C1 1 0.38715891 0.88303793 0.17495737 1
C C2 1 0.13149701 0.41757890 0.77129006 1
C C3 1 0.85957883 0.35489358 0.17463155 1
C C4 1 0.62928869 -0.10270479 0.73082325 1
C C5 1 0.61944462 0.02952784 0.99565511 1
C C6 1 0.12226804 0.55084901 0.03822103 1
C C7 1 0.29494723 0.36570987 0.34010869 1
C C8 1 0.89515140 0.10018808 0.61431276 1
C C9 1 0.37253507 0.57800480 0.61406959 1
| -154.14324 |
8,900 | C-137439-5086-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43152000
_cell_length_b 9.17784000
_cell_length_c 7.52744000
_cell_angle_alpha 107.11129000
_cell_angle_beta 99.28059000
_cell_angle_gamma 66.46977000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 147.01373702
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.48036609 0.41909577 0.43195369 1
C C1 1 1.11238439 0.43056724 0.72478810 1
C C2 1 0.64179283 0.50519559 1.01760846 1
C C3 1 0.25877429 0.68052466 0.75728448 1
C C4 1 0.18656045 -0.12602936 0.18801503 1
C C5 1 0.77556517 0.84035876 0.26372359 1
C C6 1 0.37582240 0.25305137 0.72189959 1
C C7 1 1.09433737 0.26155132 0.18345359 1
C C8 1 -0.06298443 0.78790253 0.43010652 1
C C9 1 0.01419941 0.42729986 0.52346388 1
C C10 1 0.85476243 0.98562446 0.87052185 1
C C11 1 0.52261565 0.52275610 0.82145940 1
C C12 1 1.25035868 0.03099863 0.80007141 1
C C13 1 0.50592825 0.77050921 0.51640501 1
C C14 1 0.31447173 0.10034621 0.13526470 1
C C15 1 0.46213210 0.36250433 0.22471366 1
C C16 1 0.22544226 0.47480648 0.09453319 1
C C17 1 0.93785572 0.00118554 0.08094344 1
C C18 1 1.00138993 0.17164154 0.72735008 1
C C19 1 0.66856637 0.71552667 0.68031680 1
| -154.11554 |
7,630 | C-170358-474-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89951000
_cell_length_b 3.63873000
_cell_length_c 4.82119000
_cell_angle_alpha 67.73875000
_cell_angle_beta 81.90340000
_cell_angle_gamma 69.21509000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.00999982
_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 0.56526712 0.95721209 0.28046156 1
C C1 1 0.56383563 0.17096169 0.47315921 1
C C2 1 0.56167054 0.23109801 -0.02611681 1
C C3 1 0.56340983 0.01697122 0.78141682 1
C C4 1 0.56582927 0.61051301 -0.02595989 1
C C5 1 0.56177351 0.57735397 0.28061292 1
| -154.136999 |
5,540 | C-172917-5417-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44293000
_cell_length_b 4.23796000
_cell_length_c 8.64074000
_cell_angle_alpha 86.79970000
_cell_angle_beta 90.00487000
_cell_angle_gamma 90.00847000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 89.31841020
_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 0.09664421 0.28884077 -0.01315141 1
C C1 1 0.60227283 0.85323053 0.67661733 1
C C2 1 0.10227590 0.69572358 0.67136145 1
C C3 1 0.08968553 -0.10060847 0.22047823 1
C C4 1 1.10073330 0.34698098 0.66045732 1
C C5 1 0.59327354 0.38775447 0.23987654 1
C C6 1 0.09314453 0.23960133 0.17114101 1
C C7 1 0.09621707 0.63360577 -0.04620632 1
C C8 1 0.59805215 0.32725589 0.41182719 1
C C9 1 0.59616540 0.79289753 0.94896640 1
C C10 1 1.09856445 0.32065081 0.48868509 1
C C11 1 0.58963362 0.74005865 0.22715484 1
C C12 1 0.60067510 0.18387693 0.72897287 1
C C13 1 0.59725047 0.14239024 0.91631997 1
| -154.227669 |
8,133 | C-57144-6540-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49966000
_cell_length_b 5.14745000
_cell_length_c 4.26058000
_cell_angle_alpha 118.96152000
_cell_angle_beta 90.00745000
_cell_angle_gamma 89.96425000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.96478661
_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 0.91190812 0.37337500 0.75371837 1
C C1 1 0.41255095 0.82754135 0.84026862 1
C C2 1 0.41156663 0.16796962 0.13482739 1
C C3 1 0.91268188 0.70196036 0.91926646 1
C C4 1 0.41202706 0.24778045 0.83275686 1
C C5 1 0.41287726 0.90718593 0.53827744 1
C C6 1 0.91273561 0.88125571 0.32785881 1
C C7 1 0.91160748 0.19369977 0.34489206 1
| -154.234865 |
4,995 | C-47666-6962-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47481000
_cell_length_b 4.93931000
_cell_length_c 5.93796000
_cell_angle_alpha 51.52498000
_cell_angle_beta 51.51550000
_cell_angle_gamma 60.34717000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.79081980
_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 -0.05895893 0.44939017 0.86641632 1
C C1 1 0.40109959 0.67943654 0.74052932 1
C C2 1 0.56736048 0.26236172 0.24056065 1
C C3 1 0.77589214 0.36633813 0.36649917 1
C C4 1 0.40111026 0.17937933 0.74056025 1
C C5 1 0.77594942 0.86631710 0.36648789 1
C C6 1 0.56741993 0.76238800 0.24046512 1
C C7 1 -0.05901699 0.94938169 0.86649907 1
| -154.531433 |
3,479 | C-90827-1320-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45354000
_cell_length_b 4.17035000
_cell_length_c 5.09579000
_cell_angle_alpha 105.86415000
_cell_angle_beta 103.93926000
_cell_angle_gamma 90.00238000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.55645912
_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 0.62888252 0.64917161 0.50395054 1
C C1 1 0.19419043 0.18476352 0.63134227 1
C C2 1 0.89668443 0.57316452 1.02960467 1
C C3 1 0.93337970 0.93905185 1.08843117 1
C C4 1 0.46429010 0.46719436 0.16486155 1
C C5 1 0.72326723 0.38781371 0.69048408 1
C C6 1 0.44192930 0.10089625 1.10695311 1
C C7 1 0.15830390 0.85219829 0.56393560 1
| -154.166016 |
5,447 | C-96686-8751-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44460000
_cell_length_b 4.80490000
_cell_length_c 5.49358000
_cell_angle_alpha 109.51978000
_cell_angle_beta 89.94683000
_cell_angle_gamma 104.71675000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.57398852
_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 0.00685591 0.89971522 0.76638684 1
C C1 1 0.69517185 0.27582854 0.10286332 1
C C2 1 0.72738767 0.35105214 0.39111745 1
C C3 1 0.26165743 0.40761951 0.01114639 1
C C4 1 0.52196833 -0.07128528 0.94133670 1
C C5 1 1.15143117 0.19981037 0.46472627 1
C C6 1 0.43465370 0.75663234 1.12792888 1
C C7 1 0.15849431 0.20831609 0.73321336 1
C C8 1 -0.02070236 0.85147373 0.30621617 1
C C9 1 0.89570710 0.68765575 0.49805533 1
| -154.18605 |
2,589 | C-107764-2694-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48320000
_cell_length_b 6.21991000
_cell_length_c 5.46616000
_cell_angle_alpha 60.99571000
_cell_angle_beta 90.01335000
_cell_angle_gamma 101.51127000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.89225314
_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 0.70169145 0.74732175 0.28888148 1
C C1 1 0.29158939 -0.07084486 0.51763409 1
C C2 1 1.03443180 0.41409008 0.66248479 1
C C3 1 0.71399046 0.77436337 0.55422634 1
C C4 1 -0.15967510 0.02524036 0.08597786 1
C C5 1 0.35698575 0.05922306 0.67891864 1
C C6 1 0.52305610 0.39038818 0.07959386 1
C C7 1 0.89119326 0.12968435 0.76453489 1
C C8 1 0.38105304 1.10750175 0.18055260 1
C C9 1 0.12373473 0.59198138 0.32536820 1
C C10 1 0.05697009 0.46019722 0.16629407 1
C C11 1 0.57471422 0.49581786 0.75780798 1
| -154.174913 |
5,915 | C-47646-615-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58203000
_cell_length_b 4.95707000
_cell_length_c 5.79339000
_cell_angle_alpha 81.56662000
_cell_angle_beta 82.08904000
_cell_angle_gamma 72.34033000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.55089298
_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 0.63229599 0.53066248 0.36787502 1
C C1 1 0.30392929 0.36839733 0.02349163 1
C C2 1 0.48471785 0.83698142 0.26017585 1
C C3 1 0.66445259 0.48998114 0.62785702 1
C C4 1 0.94457293 -0.03982536 0.17182529 1
C C5 1 0.25777180 0.60573945 0.83214812 1
C C6 1 0.71721173 0.72926847 0.74390097 1
C C7 1 0.89938446 0.19631818 0.97988128 1
C C8 1 0.24271553 0.38577094 0.28436373 1
C C9 1 0.53817873 1.07569966 0.37591372 1
C C10 1 0.57051630 0.03489859 0.63590907 1
C C11 1 0.95945761 0.18110471 0.71871310 1
| -154.091628 |
4,569 | C-40100-7984-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48784000
_cell_length_b 4.30482000
_cell_length_c 3.51735000
_cell_angle_alpha 114.09761000
_cell_angle_beta 90.01167000
_cell_angle_gamma 106.78320000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.62019997
_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 0.39452566 0.20844252 0.65913946 1
C C1 1 0.56117838 0.54177419 0.57605440 1
C C2 1 0.22785102 0.87511123 0.24272636 1
C C3 1 -0.27214499 0.87512121 0.99247898 1
C C4 1 0.89450774 0.20845288 0.90939391 1
C C5 1 0.06118238 0.54178417 0.32580702 1
| -154.548491 |
4,106 | C-106889-5288-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51314000
_cell_length_b 4.49846000
_cell_length_c 7.00971000
_cell_angle_alpha 98.56604000
_cell_angle_beta 111.49875000
_cell_angle_gamma 89.97469000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.78418270
_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 0.38778749 0.56104981 0.73001494 1
C C1 1 0.52638959 0.40115160 0.37513276 1
C C2 1 0.38835077 0.93518182 0.73084535 1
C C3 1 0.16775052 0.37455801 0.51351903 1
C C4 1 0.17058993 1.01871490 0.51780441 1
C C5 1 0.53915582 0.92305686 0.39040745 1
C C6 1 0.21173752 0.66222084 0.05164787 1
C C7 1 0.20351973 -0.01899012 0.04311692 1
C C8 1 0.41097512 0.63796313 0.25940993 1
C C9 1 0.00713577 0.45906543 0.84642488 1
C C10 1 0.00417133 0.08910443 0.84319203 1
C C11 1 0.38869689 0.12217489 0.23934525 1
| -154.070762 |
10,127 | C-28238-1215-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42522000
_cell_length_b 4.21258000
_cell_length_c 4.21329000
_cell_angle_alpha 89.50720000
_cell_angle_beta 89.87743000
_cell_angle_gamma 90.07134000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.04307112
_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 0.33192305 0.92460950 0.85701444 1
C C1 1 0.33064353 0.27229212 0.91612743 1
C C2 1 0.33251533 -0.13715838 0.50987508 1
C C3 1 0.83057960 0.42792947 0.94482103 1
C C4 1 0.83276675 0.83446967 0.35418133 1
C C5 1 0.83131174 0.77515842 1.00657889 1
| -154.301663 |
1,802 | C-176685-9184-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44368000
_cell_length_b 4.24366000
_cell_length_c 6.35619000
_cell_angle_alpha 64.24076000
_cell_angle_beta 78.90747000
_cell_angle_gamma 73.26296000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.67664395
_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 0.91003311 0.40976607 0.56793648 1
C C1 1 0.38964951 0.59425097 0.42088394 1
C C2 1 0.53335982 0.54192294 0.19028212 1
C C3 1 0.21586323 0.97542512 0.38916757 1
C C4 1 0.60548123 0.83681003 0.75837828 1
C C5 1 -0.22209943 0.44593275 0.80195916 1
C C6 1 0.46966473 0.88060951 0.98093437 1
C C7 1 0.29626732 0.26177302 0.94912795 1
C C8 1 1.08484090 0.01884019 0.61170579 1
C C9 1 0.15272618 0.31406470 0.17954454 1
| -154.280537 |
9,294 | C-13925-8845-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46075000
_cell_length_b 4.68958000
_cell_length_c 7.31862000
_cell_angle_alpha 94.40784000
_cell_angle_beta 93.66585000
_cell_angle_gamma 66.18147000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 76.98417799
_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 0.01655004 0.51501811 0.03241611 1
C C1 1 0.03806113 0.18126124 0.25560882 1
C C2 1 0.56375788 0.29800190 0.53997066 1
C C3 1 0.47484237 0.22850856 0.13657323 1
C C4 1 0.75942715 0.93384255 0.57192551 1
C C5 1 1.07684322 0.40053324 0.82885327 1
C C6 1 0.32797360 0.84831553 0.68205400 1
C C7 1 0.82249321 0.73773798 0.38940201 1
C C8 1 0.28738254 0.05023146 0.85671180 1
C C9 1 -0.14903447 1.00330995 0.97579462 1
C C10 1 0.30784857 0.71687756 0.07978829 1
C C11 1 0.24689007 0.83017519 0.28331468 1
C C12 1 0.99540419 0.38389184 0.43000451 1
C C13 1 0.50109299 0.49262670 0.72273429 1
| -154.108586 |
554 | C-170364-9439-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34898000
_cell_length_b 2.49087000
_cell_length_c 3.59339000
_cell_angle_alpha 110.28108000
_cell_angle_beta 84.30957000
_cell_angle_gamma 106.63204000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98537281
_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 0.20661787 0.25847308 0.60346734 1
C C1 1 0.00078822 0.96995147 0.23381746 1
C C2 1 0.58270638 1.07575340 0.86329491 1
C C3 1 0.20624331 0.88738040 0.86274987 1
C C4 1 0.78845721 0.36460115 0.23425900 1
C C5 1 0.58288820 0.44657051 0.60408811 1
| -154.193587 |
5,446 | C-92130-9945-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44525000
_cell_length_b 3.64591000
_cell_length_c 8.43329000
_cell_angle_alpha 98.76001000
_cell_angle_beta 89.97347000
_cell_angle_gamma 109.65892000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.87170257
_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 0.23970611 0.99434566 0.91351792 1
C C1 1 1.00577206 0.52072812 0.44573247 1
C C2 1 0.72985590 0.97605096 0.83221701 1
C C3 1 0.79478236 0.09976497 0.34377730 1
C C4 1 -0.21948653 0.06460330 0.16764097 1
C C5 1 0.20820130 0.92742179 0.40932157 1
C C6 1 0.50946289 0.52824583 0.55422541 1
C C7 1 0.71645008 0.94798512 0.65632708 1
C C8 1 1.30351818 0.12135300 0.59104124 1
C C9 1 0.26783535 0.04027816 0.08617135 1
| -154.284728 |
8,100 | C-157683-5975-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45116000
_cell_length_b 4.53950000
_cell_length_c 4.63535000
_cell_angle_alpha 85.59042000
_cell_angle_beta 58.08475000
_cell_angle_gamma 74.39758000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.03276823
_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 -0.07622503 0.88933805 0.51587421 1
C C1 1 0.90196682 0.19685401 0.38260121 1
C C2 1 0.38508653 0.63823903 0.17959907 1
C C3 1 1.04454230 0.69454971 -0.00815596 1
C C4 1 0.40472526 0.33023502 0.31375334 1
C C5 1 0.26670702 0.83121898 0.70263713 1
| -154.25784 |
7,209 | C-170384-6522-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48768000
_cell_length_b 4.85359000
_cell_length_c 7.42218000
_cell_angle_alpha 80.48709000
_cell_angle_beta 75.97572000
_cell_angle_gamma 73.59879000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 82.95478360
_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 0.21652792 0.21712030 0.23708584 1
C C1 1 0.63543677 -0.00912373 0.52187870 1
C C2 1 -0.00075962 0.14182661 0.59531684 1
C C3 1 0.79415131 1.02575454 0.31097537 1
C C4 1 0.11578609 0.70411219 0.76008137 1
C C5 1 0.90620573 0.44534397 0.52312738 1
C C6 1 0.05204289 0.48609816 0.33185689 1
C C7 1 0.37268451 0.74902190 1.03455329 1
C C8 1 0.32598260 0.04860132 0.91745749 1
C C9 1 0.09183338 0.74995231 0.23309182 1
C C10 1 0.19531730 0.28497731 0.03526831 1
C C11 1 0.71276452 0.68603413 0.63850015 1
C C12 1 1.03115322 0.58787183 -0.03656789 1
C C13 1 -0.07648412 0.02565146 0.79633273 1
| -154.142839 |
3,772 | C-134187-5202-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48734000
_cell_length_b 2.48805000
_cell_length_c 8.24191000
_cell_angle_alpha 89.98872000
_cell_angle_beta 98.67457000
_cell_angle_gamma 120.01914000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.48978343
_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 0.51515853 0.54033804 0.13611911 1
C C1 1 0.88967260 0.72726261 0.69835489 1
C C2 1 1.01543084 0.29123773 0.38613260 1
C C3 1 0.38984263 0.47718788 0.94834725 1
C C4 1 0.51545684 0.04073203 0.63613761 1
C C5 1 1.01567573 0.79060687 0.88613420 1
C C6 1 0.88933652 1.22699059 0.19833855 1
C C7 1 0.38967001 -0.02210496 0.44835539 1
| -154.54252 |
4,375 | C-176635-5996-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45182000
_cell_length_b 4.91757000
_cell_length_c 4.85815000
_cell_angle_alpha 89.98360000
_cell_angle_beta 89.99281000
_cell_angle_gamma 90.00407000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.57469443
_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 0.69202154 0.57797035 0.89567403 1
C C1 1 0.69190569 0.40699602 0.63492069 1
C C2 1 0.69181804 0.38804088 0.13493314 1
C C3 1 0.19194349 0.20392711 0.63523801 1
C C4 1 1.19196346 1.04023812 0.38093739 1
C C5 1 0.19178668 0.21018444 0.13522718 1
C C6 1 0.19203304 0.74999700 0.30640716 1
C C7 1 0.69181344 0.57798668 0.37333106 1
C C8 1 0.19214521 0.04026940 0.88950449 1
C C9 1 0.19201592 0.74997159 -0.03646376 1
| -154.173647 |
8,882 | C-72734-9855-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48293000
_cell_length_b 3.62921000
_cell_length_c 6.82802000
_cell_angle_alpha 90.00899000
_cell_angle_beta 111.33959000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.30945006
_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 0.39950654 0.77363824 0.69715408 1
C C1 1 0.89952696 0.53416926 0.69726835 1
C C2 1 0.08303771 0.27368120 0.87850874 1
C C3 1 1.01670028 0.77356407 0.30861173 1
C C4 1 0.33322477 0.27348693 0.12670719 1
C C5 1 0.70822380 0.27909255 0.50296632 1
C C6 1 0.83315464 0.03310719 0.12658820 1
C C7 1 0.51669183 0.53387493 0.30862245 1
C C8 1 0.58301469 1.03348884 0.87840788 1
C C9 1 0.20822847 1.02969418 0.50292945 1
| -154.294712 |
7,008 | C-96715-726-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45083000
_cell_length_b 6.45436000
_cell_length_c 6.05158000
_cell_angle_alpha 94.28260000
_cell_angle_beta 66.11387000
_cell_angle_gamma 100.95312000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 85.93353797
_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 0.78318065 0.73238412 1.01760390 1
C C1 1 1.06365733 0.06149513 0.39577153 1
C C2 1 0.63063072 0.16730217 0.38656689 1
C C3 1 0.44938787 0.82904017 0.90008259 1
C C4 1 1.29439979 0.50382982 0.38998396 1
C C5 1 0.12437504 0.38912327 1.00286914 1
C C6 1 -0.48808638 0.73221276 0.28776266 1
C C7 1 0.82058353 0.38888515 0.30613780 1
C C8 1 0.76800770 0.50401093 0.91739234 1
C C9 1 0.64028704 0.72222293 0.65306772 1
C C10 1 0.55465635 0.06214135 0.91117973 1
C C11 1 0.06826898 0.57971245 0.65346204 1
C C12 1 0.94183565 0.82857658 0.40552566 1
C C13 1 0.09344772 0.16798858 0.92083143 1
| -154.321257 |
500 | C-148254-5891-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53727000
_cell_length_b 4.25994000
_cell_length_c 5.29513000
_cell_angle_alpha 113.73073000
_cell_angle_beta 104.43428000
_cell_angle_gamma 90.00429000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.41359206
_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 0.85844062 0.60776722 0.35428772 1
C C1 1 0.02227908 0.74256386 0.67421269 1
C C2 1 1.02237780 0.11494736 0.67429247 1
C C3 1 0.74650104 0.30852752 0.10946674 1
C C4 1 0.74644745 0.98463110 0.10949711 1
C C5 1 0.60054075 0.32060235 0.82209440 1
C C6 1 0.60045321 0.68497738 0.82211020 1
C C7 1 0.85857366 0.93031430 0.35436277 1
| -154.103064 |
1,741 | C-142744-7221-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48735000
_cell_length_b 4.06134000
_cell_length_c 5.29377000
_cell_angle_alpha 121.54448000
_cell_angle_beta 89.99528000
_cell_angle_gamma 89.99434000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.57538108
_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 0.21740591 0.53823890 0.20284374 1
C C1 1 0.71755783 0.38303684 0.50565243 1
C C2 1 0.71731728 0.88211334 0.97318480 1
C C3 1 1.21756374 0.29617052 0.61974410 1
C C4 1 0.21746724 0.65213372 0.96829864 1
C C5 1 0.71750481 0.30857516 0.19827021 1
C C6 1 0.21744620 0.89367898 0.55044234 1
C C7 1 0.71743018 0.80746673 0.66515604 1
| -154.364618 |
8,503 | C-96707-5370-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42972000
_cell_length_b 3.02200000
_cell_length_c 5.98118000
_cell_angle_alpha 95.96401000
_cell_angle_beta 77.48396000
_cell_angle_gamma 91.63046000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.64095488
_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 0.48943958 0.75469361 0.47669809 1
C C1 1 0.15610625 0.42136028 0.14336476 1
C C2 1 0.26781985 1.19613696 -0.07826269 1
C C3 1 -0.06551348 0.86280362 0.58840398 1
C C4 1 0.82277291 1.08802694 0.81003142 1
C C5 1 0.60115319 0.52947029 0.25507064 1
| -154.434467 |
8,991 | C-141074-4201-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43196000
_cell_length_b 4.58836000
_cell_length_c 4.03122000
_cell_angle_alpha 96.10912000
_cell_angle_beta 91.20934000
_cell_angle_gamma 75.54959000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.31204599
_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 0.59746338 1.11637345 0.42924632 1
C C1 1 0.04228932 0.22766786 0.31747722 1
C C2 1 0.37597604 0.55960054 0.98206039 1
C C3 1 0.70868755 0.89489777 0.65149392 1
C C4 1 0.93116409 0.44837874 1.09416021 1
C C5 1 0.26368802 0.78393384 -0.23595286 1
| -154.462044 |
671 | C-136210-9760-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47823000
_cell_length_b 2.47792000
_cell_length_c 6.31216000
_cell_angle_alpha 101.33762000
_cell_angle_beta 89.98553000
_cell_angle_gamma 120.03468000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.68167600
_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 0.23452665 0.14584640 0.95402530 1
C C1 1 -0.07008655 0.53616120 0.03772961 1
C C2 1 0.70739970 1.09061921 0.36782055 1
C C3 1 0.15068668 0.97776816 0.70285561 1
C C4 1 1.01308705 0.70233283 0.28493238 1
C C5 1 0.79000107 0.25583911 0.61869974 1
| -154.527181 |
3,644 | C-177230-2077-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49687000
_cell_length_b 4.48249000
_cell_length_c 8.56417000
_cell_angle_alpha 73.37942000
_cell_angle_beta 86.43692000
_cell_angle_gamma 86.85915000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 91.60093258
_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 0.69298107 0.64464949 0.06161386 1
C C1 1 0.30741170 0.81420555 0.61705915 1
C C2 1 0.06877064 0.16006125 0.05074344 1
C C3 1 0.31600784 0.46341421 0.60460314 1
C C4 1 0.87648218 0.77933594 0.38692773 1
C C5 1 0.19639024 0.44111473 0.12649241 1
C C6 1 0.25163518 0.22386690 0.76439527 1
C C7 1 0.30992154 0.25042503 0.30246768 1
C C8 1 0.40397309 0.90563841 0.29126543 1
C C9 1 -0.16645920 0.46853413 0.49929008 1
C C10 1 0.80858443 0.25040547 0.40628635 1
C C11 1 0.81650805 0.68745065 0.87540695 1
C C12 1 0.81686004 0.93622063 0.51986180 1
C C13 1 0.30698325 0.86230749 0.78680657 1
C C14 1 0.00682943 0.34180543 0.88005112 1
C C15 1 0.55868921 0.95283417 0.10937622 1
| -154.111469 |
3,095 | C-90831-4076-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64732000
_cell_length_b 3.45673000
_cell_length_c 6.73639000
_cell_angle_alpha 89.32369000
_cell_angle_beta 89.99529000
_cell_angle_gamma 58.10614000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.10195741
_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 0.52275532 0.53407548 0.86551188 1
C C1 1 0.99163324 0.32767050 0.78090502 1
C C2 1 0.51163593 0.85335267 1.02854920 1
C C3 1 0.22118548 0.86953632 0.19075721 1
C C4 1 0.29817163 0.86952291 0.69078596 1
C C5 1 0.77916752 0.34434966 0.44306275 1
C C6 1 0.33238002 0.53412718 0.36543065 1
C C7 1 1.02390746 0.85354120 0.52855367 1
C C8 1 0.76711671 0.66339861 0.60618499 1
C C9 1 1.07007976 0.32751302 0.28091124 1
C C10 1 -0.04144832 0.66322500 0.10626409 1
C C11 1 0.26581706 0.34419506 0.94306655 1
| -154.154972 |
3,097 | C-106093-5872-67 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46655000
_cell_length_b 9.08426000
_cell_length_c 6.83967000
_cell_angle_alpha 112.20170000
_cell_angle_beta 78.48834000
_cell_angle_gamma 117.42962000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 125.87998892
_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 0.25347682 0.35899178 0.53658435 1
C C1 1 1.16236734 0.90154974 0.63159729 1
C C2 1 0.60029748 0.80426122 0.25123978 1
C C3 1 -0.26222702 0.52236236 1.04746818 1
C C4 1 0.43583812 0.09140286 0.34086779 1
C C5 1 0.62422662 0.68493876 0.84340960 1
C C6 1 0.49410533 0.40641104 0.18237240 1
C C7 1 0.54516879 0.49532919 0.40985543 1
C C8 1 0.93621447 0.87771949 0.86560858 1
C C9 1 1.06492398 0.60877761 0.72151675 1
C C10 1 0.87732754 0.25798168 0.86297884 1
C C11 1 0.56647156 0.36378945 0.84904884 1
C C12 1 0.95440775 0.15742619 0.47465548 1
C C13 1 0.60901430 0.12854591 0.14353596 1
C C14 1 0.26509993 0.89865034 0.21609946 1
C C15 1 0.65672873 0.09729410 0.66880066 1
C C16 1 0.83501262 0.28899509 0.10125078 1
C C17 1 0.53600624 0.80083358 0.49512469 1
C C18 1 0.47025934 0.94821326 1.00009259 1
C C19 1 0.41636608 0.63324300 0.05876414 1
C C20 1 0.77671408 0.41710949 0.66532221 1
C C21 1 0.20015258 0.61021085 0.49588511 1
| -154.154039 |
9,869 | C-136233-1177-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42481000
_cell_length_b 4.20621000
_cell_length_c 4.20931000
_cell_angle_alpha 88.87385000
_cell_angle_beta 90.02260000
_cell_angle_gamma 89.97917000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.92354866
_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 0.36286403 0.44523677 -0.04485563 1
C C1 1 0.86337194 -0.05740055 0.86374510 1
C C2 1 0.36340229 0.09797522 0.89440427 1
C C3 1 0.86284099 0.59525513 0.80460970 1
C C4 1 0.86267406 0.53458619 0.45760164 1
C C5 1 0.36267568 0.50741905 0.30225013 1
| -154.298304 |
9,961 | C-170382-4594-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44674000
_cell_length_b 3.64531000
_cell_length_c 8.18691000
_cell_angle_alpha 91.94349000
_cell_angle_beta 81.39062000
_cell_angle_gamma 70.35780000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.71736840
_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 0.34871814 0.53488083 0.64000150 1
C C1 1 0.48686527 0.81100741 0.07448788 1
C C2 1 0.84775075 0.02537974 0.14042496 1
C C3 1 0.69621035 0.16062373 0.31789517 1
C C4 1 0.71972567 0.38120626 0.03500631 1
C C5 1 0.11293120 1.24998362 0.39621204 1
C C6 1 0.54257074 -0.10787562 0.88384839 1
C C7 1 -0.06667189 0.44439216 0.56196873 1
C C8 1 0.30480772 0.32199306 0.92407999 1
C C9 1 0.18461245 0.67728481 0.81728213 1
| -154.281647 |
9,942 | C-170342-4227-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45270000
_cell_length_b 4.06152000
_cell_length_c 4.56284000
_cell_angle_alpha 86.94935000
_cell_angle_beta 74.40019000
_cell_angle_gamma 89.98279000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.71256532
_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 0.05315843 0.48417531 0.47470363 1
C C1 1 0.78774812 0.66986884 0.00730478 1
C C2 1 0.89077770 0.36474211 0.80118521 1
C C3 1 0.31674950 0.86038158 0.94842372 1
C C4 1 0.62487191 0.53906894 0.33180337 1
C C5 1 0.36247064 0.17461262 0.85966139 1
| -154.228421 |
4,103 | C-102918-9583-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45018000
_cell_length_b 4.17964000
_cell_length_c 6.06372000
_cell_angle_alpha 76.51401000
_cell_angle_beta 54.80005000
_cell_angle_gamma 90.35368000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.56518546
_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 0.74303669 0.18723897 0.93173026 1
C C1 1 0.54390254 0.46808696 0.39722811 1
C C2 1 0.93127520 -0.05969243 0.47460476 1
C C3 1 0.33122788 0.39045783 0.87282942 1
C C4 1 0.46448739 0.10233127 0.45453995 1
C C5 1 0.05349143 0.65119980 1.05632379 1
C C6 1 0.64124545 0.85448444 0.99673778 1
C C7 1 0.84823851 0.57468757 0.53158424 1
| -154.154105 |
9,235 | C-9640-3271-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48488000
_cell_length_b 4.08719000
_cell_length_c 4.68146000
_cell_angle_alpha 96.67230000
_cell_angle_beta 105.46130000
_cell_angle_gamma 90.00641000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.49070831
_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 0.31424475 0.15271855 0.35364275 1
C C1 1 0.64151939 0.44615706 0.01052722 1
C C2 1 1.02999104 0.91494205 -0.21940617 1
C C3 1 0.14267099 0.22088038 0.01287590 1
C C4 1 0.37262530 0.50855338 0.46911956 1
C C5 1 0.79922376 0.62672942 0.32418781 1
C C6 1 0.53097705 0.68796684 0.78272689 1
C C7 1 0.85826462 0.98223432 0.43957363 1
| -154.37095 |
8,735 | C-41314-763-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45021000
_cell_length_b 4.38553000
_cell_length_c 5.68394000
_cell_angle_alpha 97.55773000
_cell_angle_beta 90.00720000
_cell_angle_gamma 106.27348000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.07634406
_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 -0.18897206 0.77506707 0.33646660 1
C C1 1 0.55387789 0.26075680 0.50425764 1
C C2 1 1.04517451 0.24062520 0.88424685 1
C C3 1 0.96863141 0.08764700 0.09954785 1
C C4 1 0.48317927 0.11776269 0.73831974 1
C C5 1 0.73462719 0.62137392 0.55138465 1
C C6 1 0.29678640 0.74412971 0.69742352 1
C C7 1 0.22621749 0.60189948 0.93174014 1
C C8 1 -0.01081964 0.13182231 0.36535147 1
C C9 1 0.79147406 0.73109143 0.07075914 1
| -154.141485 |
10,109 | C-53801-6753-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48833000
_cell_length_b 2.48809000
_cell_length_c 6.57783000
_cell_angle_alpha 79.06354000
_cell_angle_beta 112.26085000
_cell_angle_gamma 120.02712000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.63099796
_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 0.53669755 0.34868472 0.17081549 1
C C1 1 0.45345642 0.01536394 0.75429668 1
C C2 1 0.20336421 0.01535139 0.50414882 1
C C3 1 -0.21321025 0.34869728 0.42096334 1
C C4 1 0.12012309 0.68203061 1.08763001 1
C C5 1 0.87003088 0.68201806 0.83748216 1
| -154.543764 |
9,917 | C-152603-7618-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48095000
_cell_length_b 3.84178000
_cell_length_c 3.74389000
_cell_angle_alpha 89.92684000
_cell_angle_beta 89.97543000
_cell_angle_gamma 89.97673000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.68396901
_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 0.39266410 0.50470108 0.73128207 1
C C1 1 0.39270362 0.79939147 -0.00236396 1
C C2 1 0.39280250 0.20989037 0.99842593 1
C C3 1 0.89284364 0.50421689 0.50219045 1
C C4 1 0.89263982 0.20934949 0.23570815 1
C C5 1 -0.10745358 0.79883780 0.23495336 1
| -154.151864 |
8,754 | C-76004-9092-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43707000
_cell_length_b 4.68988000
_cell_length_c 4.68937000
_cell_angle_alpha 75.48559000
_cell_angle_beta 74.92419000
_cell_angle_gamma 105.11690000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.95598542
_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 0.41306127 0.47968018 0.56841660 1
C C1 1 -0.24743381 0.57275218 0.98395534 1
C C2 1 0.86774181 0.03520959 0.21547345 1
C C3 1 0.54482191 0.21265780 0.03798674 1
C C4 1 0.68226699 0.69157248 0.24452374 1
C C5 1 0.41357341 0.68227956 0.77077818 1
C C6 1 0.68196584 0.00617430 0.55890071 1
C C7 1 0.75161359 0.26651301 0.67802255 1
| -154.166505 |
4,561 | C-145311-9710-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43263000
_cell_length_b 4.20255000
_cell_length_c 9.10091000
_cell_angle_alpha 68.76995000
_cell_angle_beta 83.24385000
_cell_angle_gamma 90.03048000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.03076837
_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 0.04145207 1.06033991 0.31446488 1
C C1 1 0.54144173 0.56037635 0.31446280 1
C C2 1 0.62794681 0.51831488 -0.01904061 1
C C3 1 0.87576869 0.78079341 0.64873584 1
C C4 1 0.04108373 0.39312330 0.31454036 1
C C5 1 1.12792946 0.01832188 0.98096082 1
C C6 1 0.54107393 0.89314604 0.31453335 1
C C7 1 0.87546014 0.44792682 0.64868292 1
C C8 1 0.37541101 0.94796271 0.64868693 1
C C9 1 0.37571591 0.28073860 0.64874338 1
C C10 1 0.62767542 0.85052176 0.98170733 1
C C11 1 0.12765941 0.35048115 0.98170730 1
| -154.453468 |
2,897 | C-126187-3348-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67234000
_cell_length_b 2.45683000
_cell_length_c 6.28097000
_cell_angle_alpha 78.61876000
_cell_angle_beta 75.18851000
_cell_angle_gamma 89.85241000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.03353168
_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 0.44004120 0.27720195 0.61411894 1
C C1 1 0.66189924 0.51612877 0.13451660 1
C C2 1 0.60871168 -0.04465392 0.25566717 1
C C3 1 0.50946095 0.84255088 0.48286746 1
C C4 1 0.82931247 0.19580429 0.77492398 1
C C5 1 0.75978917 0.62915983 0.90696475 1
| -154.184629 |
2,836 | C-126149-3704-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47692000
_cell_length_b 4.14376000
_cell_length_c 7.07840000
_cell_angle_alpha 121.17039000
_cell_angle_beta 100.04103000
_cell_angle_gamma 89.99741000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.85861094
_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 0.88696357 0.62920778 0.13486553 1
C C1 1 0.96686337 0.48973801 0.29498442 1
C C2 1 0.23055365 0.05267119 0.81608969 1
C C3 1 0.38832057 0.85106113 0.13727807 1
C C4 1 0.71607009 0.53413695 0.78610115 1
C C5 1 -0.23664926 0.28741494 0.88091656 1
C C6 1 1.11069275 0.71583785 0.56773138 1
C C7 1 0.27169876 0.77599358 0.89651163 1
C C8 1 0.60637353 0.49565803 0.55876599 1
C C9 1 0.46756248 0.27169686 0.29634998 1
| -154.127632 |
8,437 | C-53806-1811-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42621000
_cell_length_b 4.23146000
_cell_length_c 5.79924000
_cell_angle_alpha 46.75709000
_cell_angle_beta 89.92490000
_cell_angle_gamma 90.00785000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.37026499
_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 0.89659127 0.65591394 0.26514946 1
C C1 1 0.39626241 0.23068940 0.77229334 1
C C2 1 -0.10361106 0.36699694 0.20410361 1
C C3 1 0.39643390 0.23063359 0.18328371 1
C C4 1 0.89648816 0.36695842 0.61523252 1
C C5 1 0.39684522 0.94115372 0.12241706 1
| -154.304597 |
5,004 | C-193946-2107-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16940000
_cell_length_b 5.23414000
_cell_length_c 6.11287000
_cell_angle_alpha 130.28149000
_cell_angle_beta 72.84696000
_cell_angle_gamma 92.67104000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.46170253
_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 0.79953597 0.78701305 0.97141652 1
C C1 1 1.16056939 0.71520031 0.53039410 1
C C2 1 0.30670041 0.54936274 0.21600493 1
C C3 1 0.31058030 1.02892222 0.69679620 1
C C4 1 0.55942980 0.75831473 0.18596160 1
C C5 1 -0.09003890 0.58456754 0.65691147 1
C C6 1 0.19917144 0.23167736 1.01133972 1
C C7 1 0.55599011 0.05587425 0.48166594 1
C C8 1 -0.04739346 1.09975102 0.13725752 1
C C9 1 0.80543415 0.26593489 0.45187171 1
| -154.239948 |
4,230 | C-130542-9068-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43059000
_cell_length_b 3.04820000
_cell_length_c 10.34119000
_cell_angle_alpha 86.31621000
_cell_angle_beta 92.05474000
_cell_angle_gamma 73.32011000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.12342359
_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 0.22822259 0.63123765 0.76061705 1
C C1 1 0.03261143 0.02798349 0.36042245 1
C C2 1 0.82741140 0.43200274 0.96065247 1
C C3 1 0.89532102 0.29959079 0.09405542 1
C C4 1 0.43036932 0.22976010 0.16052538 1
C C5 1 0.29406680 0.49977241 0.89409173 1
C C6 1 0.63133026 0.82883640 0.56047366 1
C C7 1 0.09890246 -0.10398281 0.49387971 1
C C8 1 0.69617648 0.69767604 0.69398695 1
C C9 1 0.49850373 0.09696248 0.29391429 1
| -154.441213 |
2,359 | C-148225-7911-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38240000
_cell_length_b 3.38060000
_cell_length_c 6.66350000
_cell_angle_alpha 104.74821000
_cell_angle_beta 104.84128000
_cell_angle_gamma 91.42596000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.89405517
_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 0.70288826 0.81330649 0.08012550 1
C C1 1 0.53517925 0.96568697 0.57624085 1
C C2 1 0.34903730 0.77718001 0.71199228 1
C C3 1 0.24365851 0.17752569 0.85209915 1
C C4 1 0.77055863 0.73602138 0.43368931 1
C C5 1 0.14514475 0.92708703 0.19897182 1
C C6 1 0.00484193 0.47277094 0.56225010 1
C C7 1 0.38161004 0.16296055 0.08854280 1
C C8 1 0.57788656 0.53978857 0.85487361 1
C C9 1 0.13437942 0.07122188 0.43637660 1
C C10 1 0.49517021 0.60570347 0.20779144 1
C C11 1 0.84224733 0.30830523 0.72699244 1
| -154.202112 |
5,198 | C-157703-910-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77789000
_cell_length_b 3.63856000
_cell_length_c 4.81644000
_cell_angle_alpha 67.65733000
_cell_angle_beta 79.93082000
_cell_angle_gamma 92.84189000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.97258726
_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 0.75239440 0.54997642 0.24811590 1
C C1 1 0.75579772 0.58687508 0.93989621 1
C C2 1 -0.24729805 0.93160800 0.24824438 1
C C3 1 0.75555717 0.20487154 -0.05982030 1
C C4 1 0.75312854 0.14528211 0.43960631 1
C C5 1 0.75507281 0.99160055 0.74861149 1
| -154.138104 |
5,769 | C-53842-5928-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47574000
_cell_length_b 4.24844000
_cell_length_c 3.72306000
_cell_angle_alpha 64.06933000
_cell_angle_beta 90.01351000
_cell_angle_gamma 90.00918000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.21686139
_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 -0.29290681 0.64416554 0.60418893 1
C C1 1 0.20702623 0.86682193 0.58488473 1
C C2 1 0.20710429 0.86655371 0.99314180 1
C C3 1 0.70712654 0.64386650 0.19612190 1
C C4 1 0.70707294 0.36606193 1.03873583 1
C C5 1 0.20706381 0.14486229 0.14981972 1
| -154.29547 |
4,314 | C-80180-6260-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68312000
_cell_length_b 3.26557000
_cell_length_c 5.18188000
_cell_angle_alpha 71.68109000
_cell_angle_beta 61.37856000
_cell_angle_gamma 63.75169000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.65057285
_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 0.93996795 0.44444627 0.25738362 1
C C1 1 0.81038698 0.77137088 0.85907374 1
C C2 1 0.43925514 0.00835879 0.75702548 1
C C3 1 0.00515283 0.26085230 -0.00644788 1
C C4 1 0.31114653 0.20791929 0.35881082 1
C C5 1 0.74571276 0.95502324 0.12244337 1
C C6 1 0.24539429 0.82640679 0.62204350 1
C C7 1 0.50515522 0.38984953 0.49419675 1
| -154.132299 |
6,793 | C-150731-2921-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42361000
_cell_length_b 6.42221000
_cell_length_c 10.73157000
_cell_angle_alpha 90.25474000
_cell_angle_beta 101.46520000
_cell_angle_gamma 86.86504000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 163.45455117
_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 0.19640929 0.77799471 0.57535086 1
C C1 1 0.79204440 0.92393690 0.72268192 1
C C2 1 -0.16303704 0.52205080 0.72777250 1
C C3 1 0.37927711 0.73601882 0.24585722 1
C C4 1 0.01531856 0.53162991 0.86605900 1
C C5 1 0.21797336 0.22227206 0.64251851 1
C C6 1 0.48945280 0.07920786 1.04604478 1
C C7 1 0.57532565 0.54589931 -0.06741169 1
C C8 1 0.41257854 1.01354460 0.91874589 1
C C9 1 0.26001208 0.65543374 0.12164451 1
C C10 1 0.73136447 0.32290308 0.66540014 1
C C11 1 0.22224707 0.99410187 0.64883410 1
C C12 1 0.77031682 0.71250277 0.65606219 1
C C13 1 0.20084452 0.47918811 0.42389818 1
C C14 1 1.10872549 0.18365796 0.23460406 1
C C15 1 0.64634188 0.23409249 0.29387467 1
C C16 1 1.03391443 0.11112960 1.10962925 1
C C17 1 0.69161638 0.38190866 0.39177399 1
C C18 1 0.94039435 0.75770979 0.31265377 1
C C19 1 0.12092985 0.70467158 0.44785933 1
C C20 1 0.87064876 0.97640519 0.85726307 1
C C21 1 0.70664944 0.61085730 0.06082186 1
| -154.072788 |
6,616 | C-113083-5385-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18769000
_cell_length_b 3.31615000
_cell_length_c 3.28093000
_cell_angle_alpha 100.20609000
_cell_angle_beta 114.77763000
_cell_angle_gamma 95.72219000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.47042653
_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 0.26786037 0.58406142 0.77329814 1
C C1 1 0.55309943 0.80289493 0.14981967 1
C C2 1 0.09386306 0.26400345 0.91774313 1
C C3 1 0.26783038 0.22133712 0.40990535 1
C C4 1 0.80952607 0.68465040 0.17807943 1
C C5 1 0.80891210 0.35725570 -0.14887657 1
C C6 1 0.09455257 -0.09779083 0.55516893 1
C C7 1 0.55320811 0.13047531 0.47591712 1
| -154.20832 |
8,686 | C-28230-7089-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48126000
_cell_length_b 3.68980000
_cell_length_c 4.84354000
_cell_angle_alpha 122.65826000
_cell_angle_beta 75.16620000
_cell_angle_gamma 109.66347000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00127202
_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 0.46214197 0.90262830 0.62141801 1
C C1 1 1.00597382 0.48462313 0.11737353 1
C C2 1 0.26473777 0.42916892 0.54602648 1
C C3 1 0.58431605 0.77200242 0.24827564 1
C C4 1 0.78395423 0.24578683 0.32387980 1
C C5 1 0.04068387 0.19032499 0.75241175 1
| -154.310881 |
1,055 | C-72734-9855-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46836000
_cell_length_b 4.25069000
_cell_length_c 8.46245000
_cell_angle_alpha 81.86827000
_cell_angle_beta 115.61924000
_cell_angle_gamma 92.16401000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 79.22860754
_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 0.41461769 0.37801141 0.81378035 1
C C1 1 0.24327129 0.63977068 0.35145137 1
C C2 1 1.01038700 -0.14194251 0.89664467 1
C C3 1 0.46471929 0.08211560 0.51983977 1
C C4 1 1.37870809 1.01049997 0.80427339 1
C C5 1 0.19537352 0.98597597 0.33613756 1
C C6 1 0.13014006 0.55368551 0.62389598 1
C C7 1 0.48123071 0.44843914 0.52586708 1
C C8 1 0.06158471 0.48260210 0.90652579 1
C C9 1 0.10364725 -0.06997591 0.61578582 1
C C10 1 0.43033468 0.40372939 0.11195752 1
C C11 1 0.15590460 -0.12060090 0.08163828 1
C C12 1 0.50841406 1.07748115 0.21116069 1
C C13 1 1.04694786 0.57329291 0.17072824 1
| -154.128381 |
3,197 | C-189713-5516-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25240000
_cell_length_b 3.63029000
_cell_length_c 3.28543000
_cell_angle_alpha 104.58323000
_cell_angle_beta 99.19806000
_cell_angle_gamma 75.68535000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.17871018
_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 0.26454428 1.06647864 0.35703020 1
C C1 1 1.11419170 0.30219710 0.78225200 1
C C2 1 0.90276403 0.06539614 -0.00454618 1
C C3 1 0.84666084 0.68387320 0.72942344 1
C C4 1 0.53121480 0.68491108 0.41071826 1
C C5 1 0.47570386 0.30319874 0.14315119 1
| -154.196444 |
9,526 | C-136249-3748-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63288000
_cell_length_b 3.17720000
_cell_length_c 4.41189000
_cell_angle_alpha 77.03714000
_cell_angle_beta 97.95765000
_cell_angle_gamma 67.61849000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.44909640
_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 0.54099213 1.09994001 0.69481675 1
C C1 1 0.32628397 0.90882694 0.88572389 1
C C2 1 0.88785208 0.40621954 0.38551608 1
C C3 1 0.92309134 0.09893687 0.69583001 1
C C4 1 0.26959579 0.40589268 0.38658330 1
C C5 1 0.48442188 0.59691806 0.19573367 1
| -154.13983 |
9,622 | C-170376-6835-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42838000
_cell_length_b 2.98544000
_cell_length_c 6.86034000
_cell_angle_alpha 120.49740000
_cell_angle_beta 94.29769000
_cell_angle_gamma 96.88383000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.00692608
_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 0.66431657 0.15911499 0.69071828 1
C C1 1 0.33099609 0.82586597 1.02403669 1
C C2 1 0.99760885 0.49220963 0.35742670 1
C C3 1 0.55261308 0.71349661 0.46926070 1
C C4 1 0.88598054 0.04701646 0.13588403 1
C C5 1 0.21933536 0.38052143 0.80252791 1
| -154.396252 |
8,808 | C-53814-5771-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47353000
_cell_length_b 3.26131000
_cell_length_c 9.06176000
_cell_angle_alpha 113.58821000
_cell_angle_beta 74.14062000
_cell_angle_gamma 112.33732000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.32926010
_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 0.18258268 0.35625166 0.20414040 1
C C1 1 0.94366568 0.81852478 0.67507833 1
C C2 1 0.80149287 1.07916717 0.94631388 1
C C3 1 0.25411975 0.17642282 0.04270820 1
C C4 1 0.49554915 0.71725160 0.57178879 1
C C5 1 0.05367638 0.30849761 0.80906318 1
C C6 1 0.38266712 0.22647435 0.43784573 1
C C7 1 0.74410865 -0.05146686 0.43746203 1
C C8 1 0.69342354 0.58723981 0.80942188 1
C C9 1 0.63515248 0.45565916 0.30057927 1
| -154.281363 |
9,543 | C-107734-9364-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51994000
_cell_length_b 3.31778000
_cell_length_c 6.09063000
_cell_angle_alpha 89.98717000
_cell_angle_beta 90.03400000
_cell_angle_gamma 90.01684000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.12871399
_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 0.69403395 0.56569732 0.70837415 1
C C1 1 0.49801796 0.89896389 0.20834594 1
C C2 1 0.84640148 0.73114121 0.32352573 1
C C3 1 0.19389828 0.56538878 0.20836029 1
C C4 1 0.19416569 0.39932032 -0.02366173 1
C C5 1 0.84677931 0.23141927 0.85990019 1
C C6 1 0.34665341 0.73157245 0.82352185 1
C C7 1 0.99782257 0.06549893 0.47627751 1
C C8 1 0.49816924 0.06579765 0.97632680 1
C C9 1 0.34643642 0.23107367 0.35992960 1
C C10 1 0.69386963 0.39907810 0.47640115 1
C C11 1 -0.00182964 0.89920332 0.70830661 1
| -154.41023 |
8,050 | C-134197-4068-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49122000
_cell_length_b 3.25627000
_cell_length_c 10.70397000
_cell_angle_alpha 95.58011000
_cell_angle_beta 96.72562000
_cell_angle_gamma 67.72081000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 79.66438879
_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 0.49482276 0.89929688 0.88615492 1
C C1 1 0.62810209 -0.04152189 0.20410055 1
C C2 1 0.35452102 0.27584571 0.98257990 1
C C3 1 0.13356210 0.61539177 0.88687653 1
C C4 1 0.26773902 0.67421094 0.20477242 1
C C5 1 0.02685161 0.34072955 0.38631567 1
C C6 1 0.48953240 0.34050893 0.31253004 1
C C7 1 0.40750547 0.29742245 0.10832418 1
C C8 1 0.27391201 0.23255058 0.77857621 1
C C9 1 1.10889420 0.30136965 0.51169044 1
C C10 1 0.73626467 1.23329518 0.70492941 1
C C11 1 0.65310445 0.27897154 0.57994222 1
| -154.12916 |
7,929 | C-142781-4679-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47458000
_cell_length_b 4.27969000
_cell_length_c 4.80580000
_cell_angle_alpha 116.51642000
_cell_angle_beta 104.93518000
_cell_angle_gamma 90.00233000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.61144137
_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 0.61307916 0.14576175 0.51134924 1
C C1 1 1.11302580 0.64573022 0.51130917 1
C C2 1 0.04944177 0.24904301 0.38530508 1
C C3 1 -0.13685878 1.06268307 0.01132126 1
C C4 1 0.36311323 0.56272063 1.01135707 1
C C5 1 0.79942907 0.33297711 0.88535503 1
C C6 1 0.29943967 0.83293881 0.88530535 1
C C7 1 0.54941409 0.74907180 0.38532120 1
| -154.524016 |
4,495 | C-136214-3679-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27714000
_cell_length_b 4.23348000
_cell_length_c 4.23773000
_cell_angle_alpha 119.84691000
_cell_angle_beta 124.00924000
_cell_angle_gamma 95.24987000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.24965379
_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 0.93203187 0.54669337 0.42737771 1
C C1 1 1.10132727 0.96273321 0.22515698 1
C C2 1 0.26962750 0.33412559 -0.02219771 1
C C3 1 0.26997607 0.69513083 0.33915687 1
C C4 1 0.10068067 0.27909100 0.54137760 1
C C5 1 -0.06761956 -0.09230139 0.78873229 1
| -154.201335 |
6,215 | C-170890-7665-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39956000
_cell_length_b 4.68614000
_cell_length_c 4.58254000
_cell_angle_alpha 75.37296000
_cell_angle_beta 89.33198000
_cell_angle_gamma 134.35319000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.60451037
_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 0.67714088 0.21528682 0.42547554 1
C C1 1 0.95686806 0.64967789 0.22014273 1
C C2 1 -0.06346591 0.32887905 0.90080580 1
C C3 1 1.08415835 0.28835736 0.61486305 1
C C4 1 -0.05559775 0.62712564 0.90047308 1
C C5 1 0.60237077 0.98621598 0.22007676 1
C C6 1 0.68921113 0.72739724 0.40099409 1
C C7 1 1.08241448 0.95368232 0.61461625 1
| -154.202424 |
8,070 | C-41302-4393-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42573000
_cell_length_b 4.21603000
_cell_length_c 5.96242000
_cell_angle_alpha 135.01561000
_cell_angle_beta 90.05816000
_cell_angle_gamma 89.97185000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.10574138
_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 1.00177425 0.57476475 0.87976482 1
C C1 1 0.00177019 0.75959605 0.47199445 1
C C2 1 1.00180237 0.16702723 0.81989921 1
C C3 1 0.50163504 0.57564709 0.31613954 1
C C4 1 0.50220667 0.16698762 0.96841708 1
C C5 1 0.50176689 0.75874826 0.90808080 1
| -154.303635 |
3,256 | C-193934-9379-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11253000
_cell_length_b 2.42936000
_cell_length_c 6.76479000
_cell_angle_alpha 96.95417000
_cell_angle_beta 59.07866000
_cell_angle_gamma 86.31547000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.07570538
_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 1.00517467 -0.08128400 0.36272642 1
C C1 1 0.11754463 0.14068563 0.80790824 1
C C2 1 0.45234463 0.80780350 1.14181129 1
C C3 1 0.67517969 0.25243588 1.03021922 1
C C4 1 0.33932619 0.58533778 0.69663482 1
C C5 1 0.78273569 0.47428720 0.47456212 1
| -154.448113 |
7,345 | C-126136-4977-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44316000
_cell_length_b 4.76715000
_cell_length_c 5.79649000
_cell_angle_alpha 81.20671000
_cell_angle_beta 102.23333000
_cell_angle_gamma 90.00164000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 65.16610177
_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 0.35980936 -0.09436313 0.56225846 1
C C1 1 1.13162418 0.28831050 0.10490410 1
C C2 1 0.11038324 0.60697021 0.05913878 1
C C3 1 0.69448914 0.18234493 0.22942124 1
C C4 1 0.58297636 0.74435483 1.00650987 1
C C5 1 -0.00249729 0.18610975 0.84250249 1
C C6 1 0.37897684 0.58699135 0.60787983 1
C C7 1 0.48901461 1.00839027 0.82479300 1
C C8 1 0.79763169 0.01375174 0.43814555 1
C C9 1 0.90431918 0.44879574 0.66010677 1
| -154.176647 |
6,000 | C-172951-5413-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45077000
_cell_length_b 3.40954000
_cell_length_c 5.62058000
_cell_angle_alpha 111.75976000
_cell_angle_beta 77.43457000
_cell_angle_gamma 111.00934000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.52485897
_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 0.12568319 0.68843302 0.53676194 1
C C1 1 0.25580645 0.41679188 1.00385710 1
C C2 1 0.62153089 0.55628679 0.41356709 1
C C3 1 0.64442702 0.32716426 0.13650684 1
C C4 1 0.10299595 0.91859043 0.81302398 1
C C5 1 0.49169390 0.82994633 0.94622664 1
| -154.07632 |
734 | C-40104-915-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48157000
_cell_length_b 4.83989000
_cell_length_c 4.89679000
_cell_angle_alpha 135.49880000
_cell_angle_beta 120.47039000
_cell_angle_gamma 75.12432000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98985243
_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 0.96969339 0.63329485 0.80571919 1
C C1 1 0.98575211 0.07905982 0.04490663 1
C C2 1 0.01035490 0.72132030 0.38958831 1
C C3 1 0.28441935 0.11884687 0.86281529 1
C C4 1 0.26105572 0.47658569 0.51823450 1
C C5 1 0.30059124 0.56455667 0.10187139 1
| -154.309667 |
5,552 | C-53852-3564-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48098000
_cell_length_b 4.21646000
_cell_length_c 3.68957000
_cell_angle_alpha 104.65796000
_cell_angle_beta 109.63732000
_cell_angle_gamma 90.02292000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01353948
_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 -0.08476435 0.22910808 0.06514292 1
C C1 1 0.13665721 0.43544724 0.50996492 1
C C2 1 0.87899759 0.86359246 -0.00748214 1
C C3 1 0.33710980 0.36018466 0.90822763 1
C C4 1 0.45731471 0.73249690 0.14923854 1
C C5 1 0.65580974 0.65746917 0.54729533 1
| -154.310085 |
9,952 | C-170340-7457-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81423000
_cell_length_b 4.56850000
_cell_length_c 4.88845000
_cell_angle_alpha 101.52022000
_cell_angle_beta 102.30898000
_cell_angle_gamma 110.77468000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 74.19495506
_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 0.96400768 0.35605005 0.23587744 1
C C1 1 0.34479968 0.60160320 0.37322071 1
C C2 1 0.47477663 0.35654220 0.75544732 1
C C3 1 0.45559024 0.84909283 0.23766279 1
C C4 1 -0.03357203 0.84945558 0.75720695 1
C C5 1 0.09703858 0.10440016 0.63164654 1
C C6 1 0.58484013 0.60396869 0.61977071 1
C C7 1 0.11837830 0.75501745 0.99542654 1
C C8 1 0.83259428 0.10154149 0.36209267 1
C C9 1 0.81317632 0.44951166 0.99632233 1
| -154.196673 |
1,263 | C-170902-8935-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57835000
_cell_length_b 3.35006000
_cell_length_c 3.40723000
_cell_angle_alpha 92.07185000
_cell_angle_beta 89.24763000
_cell_angle_gamma 111.46126000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.60405231
_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 0.74155021 0.55986159 0.86365061 1
C C1 1 0.74129536 0.85836730 0.15075721 1
C C2 1 0.45666852 0.89907199 0.34283314 1
C C3 1 0.45651891 0.23360061 0.67547219 1
C C4 1 0.26713690 0.97142037 1.00939670 1
C C5 1 0.06141606 0.53681865 0.85466931 1
C C6 1 0.24196461 0.45895159 0.50904894 1
C C7 1 1.06136212 0.20022921 0.16236331 1
| -154.196969 |
3,869 | C-152554-2594-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32249000
_cell_length_b 4.40708000
_cell_length_c 4.15623000
_cell_angle_alpha 88.60835000
_cell_angle_beta 89.80283000
_cell_angle_gamma 67.36624000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.05357709
_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 0.18426418 0.62577014 0.77217426 1
C C1 1 1.01901659 -0.05837726 0.62534030 1
C C2 1 0.57666379 0.01775545 -0.00896984 1
C C3 1 0.74108550 0.70113429 1.13691635 1
C C4 1 0.50019967 0.46117304 0.62548337 1
C C5 1 0.70309909 0.14452268 0.73587298 1
C C6 1 0.05740139 0.49881100 1.02651638 1
C C7 1 0.23129732 -0.02942210 0.38087706 1
C C8 1 0.26063515 0.18267360 0.13723219 1
C C9 1 0.52803760 0.67349997 0.38124725 1
| -154.254964 |
3,464 | C-40142-1323-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46110000
_cell_length_b 3.35609000
_cell_length_c 4.48574000
_cell_angle_alpha 111.95482000
_cell_angle_beta 95.37018000
_cell_angle_gamma 75.51979000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 33.27218923
_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 -0.10651954 0.92112107 0.93346319 1
C C1 1 0.68798904 0.40099601 0.16697939 1
C C2 1 0.18777341 0.50655473 0.37759548 1
C C3 1 0.97477374 -0.01350804 0.61065969 1
C C4 1 0.47486707 0.64762468 0.93353859 1
C C5 1 0.39353169 0.26001905 0.61091095 1
| -154.201395 |
1,502 | C-189692-2339-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51478000
_cell_length_b 4.18817000
_cell_length_c 4.18796000
_cell_angle_alpha 109.78456000
_cell_angle_beta 107.46833000
_cell_angle_gamma 107.46837000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.40314118
_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 0.35258928 0.54031996 0.91808956 1
C C1 1 0.50228424 0.49625886 0.26237787 1
C C2 1 -0.01692791 0.17127903 0.54874007 1
C C3 1 -0.01683601 0.78286777 0.93680532 1
C C4 1 0.83346903 0.82692887 0.59251701 1
C C5 1 0.35268118 0.15190870 0.30615481 1
| -154.233958 |
2,166 | C-193940-9208-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42854000
_cell_length_b 3.04156000
_cell_length_c 6.00303000
_cell_angle_alpha 96.33907000
_cell_angle_beta 96.10943000
_cell_angle_gamma 101.25564000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.84877760
_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 0.28688875 0.67300063 -0.02125554 1
C C1 1 0.39658034 -0.10498922 0.20019592 1
C C2 1 0.72991913 0.56163029 0.86686789 1
C C3 1 0.62022755 1.33962014 0.64541643 1
C C4 1 0.06324946 0.22828741 0.53353497 1
C C5 1 0.95355842 0.00634351 0.31207739 1
| -154.44107 |
7,922 | C-150715-7121-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43726000
_cell_length_b 5.35988000
_cell_length_c 10.43752000
_cell_angle_alpha 60.10613000
_cell_angle_beta 92.19957000
_cell_angle_gamma 97.55220000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 117.12463168
_cell_formula_units_Z 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.93455206 0.84670751 0.33902112 1
C C1 1 0.57698965 0.29347751 0.16743496 1
C C2 1 0.79222983 1.01449607 0.75728448 1
C C3 1 0.22011888 0.82218461 0.78757700 1
C C4 1 0.43152566 0.01714026 0.48155772 1
C C5 1 0.62911571 0.49461914 0.01713905 1
C C6 1 0.46505866 0.46204924 0.57493974 1
C C7 1 0.15054108 0.59484366 -0.05525229 1
C C8 1 0.92008403 0.27691848 0.59304605 1
C C9 1 0.94574581 0.12600468 0.50203259 1
C C10 1 0.57979657 0.54448788 0.69215064 1
C C11 1 0.35194659 0.00146132 0.97037721 1
C C12 1 0.84637846 1.06177312 0.89100571 1
C C13 1 0.36066136 0.85718909 0.12839462 1
C C14 1 0.04530873 0.16571402 0.23259526 1
C C15 1 0.12065860 0.63009801 0.72379409 1
C C16 1 0.86477103 0.80585952 1.20563699 1
C C17 1 0.43164690 0.77863608 0.43427508 1
| -154.070044 |
10,053 | C-102862-9284-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48329000
_cell_length_b 3.82170000
_cell_length_c 6.92052000
_cell_angle_alpha 131.76792000
_cell_angle_beta 79.74934000
_cell_angle_gamma 108.94282000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.26497996
_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 0.50767767 0.22555462 0.41223287 1
C C1 1 0.93364981 0.69231987 1.02681014 1
C C2 1 0.13546015 0.15301790 0.08399304 1
C C3 1 0.38540058 0.43323316 0.86176469 1
C C4 1 0.56045510 0.61966943 0.69858363 1
C C5 1 0.68367056 0.41207403 0.24896088 1
C C6 1 0.89546503 0.89700191 0.30632047 1
C C7 1 1.17312800 -0.05190421 0.80441678 1
| -154.217915 |
120 | C-142740-3180-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27888000
_cell_length_b 4.30905000
_cell_length_c 6.05980000
_cell_angle_alpha 91.40900000
_cell_angle_beta 63.20447000
_cell_angle_gamma 81.11494000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.97186952
_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 0.19973446 1.03597777 0.32373358 1
C C1 1 0.86286863 -0.08016266 0.35677774 1
C C2 1 0.19850914 0.70396311 0.65877189 1
C C3 1 0.20144090 0.70621610 0.91374250 1
C C4 1 0.25075981 0.38552829 0.99564804 1
C C5 1 0.85093171 0.58918515 0.43632569 1
C C6 1 0.87983136 0.26332931 0.75215859 1
C C7 1 0.85723555 0.87552451 1.11656468 1
C C8 1 0.52119875 0.47963082 0.48514666 1
C C9 1 0.14956567 0.35722042 0.24244706 1
C C10 1 0.53818619 0.82272704 0.88079711 1
C C11 1 0.20255408 0.03841287 0.57880777 1
C C12 1 0.53466962 0.15283161 0.54291362 1
C C13 1 0.54988222 0.15375357 0.80181222 1
C C14 1 0.86617216 0.59013588 0.69481069 1
C C15 1 0.54398707 0.86659621 0.12079987 1
| -154.11973 |
1,537 | C-40136-8907-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00486000
_cell_length_b 3.63705000
_cell_length_c 4.60642000
_cell_angle_alpha 66.48433000
_cell_angle_beta 75.34037000
_cell_angle_gamma 89.79596000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.38901518
_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 0.39276813 0.65905547 0.58763223 1
C C1 1 0.20280223 0.87249475 0.77944476 1
C C2 1 0.89151970 0.71919796 0.08728907 1
C C3 1 0.69980571 0.31359429 0.27889677 1
C C4 1 0.69931891 -0.06750937 0.27889588 1
C C5 1 0.39203462 0.27834430 0.58763860 1
| -154.135521 |
6,524 | C-13919-5282-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48716000
_cell_length_b 2.48717000
_cell_length_c 6.08999000
_cell_angle_alpha 89.97722000
_cell_angle_beta 90.01822000
_cell_angle_gamma 120.01822000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61944771
_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 0.14790034 0.74353603 0.01799278 1
C C1 1 0.48130912 0.41038403 0.68465709 1
C C2 1 0.81542012 0.07717932 0.35132685 1
C C3 1 0.48195764 0.41047730 0.43455711 1
C C4 1 0.81454136 0.07684410 0.10122210 1
C C5 1 0.14779931 0.74364972 0.76788497 1
| -154.541388 |
4,534 | C-113032-4206-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42498000
_cell_length_b 4.80276000
_cell_length_c 6.22762000
_cell_angle_alpha 66.94947000
_cell_angle_beta 79.10555000
_cell_angle_gamma 59.86638000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.71771824
_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 0.25667980 0.72794658 0.27027793 1
C C1 1 1.26376980 0.18450792 0.34448933 1
C C2 1 0.37769121 0.94555004 0.59087513 1
C C3 1 0.91231784 0.55719114 0.30136279 1
C C4 1 -0.21031922 0.33991014 0.97948955 1
C C5 1 0.19365202 0.48504262 0.88093154 1
C C6 1 0.90447900 0.10114890 0.22607223 1
C C7 1 0.97414286 0.79997937 0.68909810 1
| -154.22425 |
148 | C-34627-4459-62 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48354000
_cell_length_b 3.79014000
_cell_length_c 5.92342000
_cell_angle_alpha 81.84595000
_cell_angle_beta 102.12829000
_cell_angle_gamma 89.94672000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.93411151
_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 0.06243223 0.26538395 0.93908207 1
C C1 1 0.30444755 0.37184825 0.42444339 1
C C2 1 0.96911198 0.59417823 0.75349380 1
C C3 1 -0.02583115 1.00428200 0.76372192 1
C C4 1 0.39701346 1.04067658 0.60995631 1
C C5 1 0.39188951 0.63110653 0.59984268 1
C C6 1 0.73633287 0.36499561 0.28789259 1
C C7 1 0.63118375 0.27424745 0.07557794 1
| -154.081378 |
3,790 | C-141029-5572-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48789000
_cell_length_b 4.30505000
_cell_length_c 3.51756000
_cell_angle_alpha 65.89577000
_cell_angle_beta 90.01370000
_cell_angle_gamma 73.19927000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61880668
_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 0.39331315 0.12652653 -0.02421298 1
C C1 1 0.56004875 0.79304351 0.39275498 1
C C2 1 0.05997982 0.79319319 0.64245369 1
C C3 1 0.72664649 0.45985986 0.30912036 1
C C4 1 -0.10661792 0.12637684 0.72608831 1
C C5 1 0.22671541 0.45971017 1.05942164 1
| -154.548665 |
6,253 | C-142742-7620-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50392000
_cell_length_b 3.29778000
_cell_length_c 6.54639000
_cell_angle_alpha 94.18911000
_cell_angle_beta 78.89224000
_cell_angle_gamma 112.21164000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.10721098
_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 0.21857945 0.20698225 0.15198055 1
C C1 1 0.11917284 0.20733211 0.35975891 1
C C2 1 0.47715609 0.56488482 0.99423324 1
C C3 1 0.38506137 0.20698083 0.82180850 1
C C4 1 0.85914698 0.84886380 0.51744878 1
C C5 1 -0.04816393 0.20738889 0.69102230 1
C C6 1 1.11693992 0.84840109 -0.00584798 1
C C7 1 0.21925478 0.56509062 0.51758440 1
| -154.113794 |
10,113 | C-157691-3994-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47257000
_cell_length_b 5.82449000
_cell_length_c 3.23862000
_cell_angle_alpha 61.41267000
_cell_angle_beta 67.72322000
_cell_angle_gamma 77.91492000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 37.87561823
_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 0.18612492 0.45213708 0.56230209 1
C C1 1 0.68464934 0.29826910 0.71818491 1
C C2 1 0.34758793 0.66990356 0.01896136 1
C C3 1 0.64799709 0.04650248 0.03697446 1
C C4 1 0.14576173 -0.10718713 0.19427479 1
C C5 1 0.98419489 0.67497240 0.73763329 1
| -154.212282 |
6,261 | C-102891-3492-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45516000
_cell_length_b 4.19319000
_cell_length_c 5.10042000
_cell_angle_alpha 72.37054000
_cell_angle_beta 75.92037000
_cell_angle_gamma 89.98186000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.38608084
_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 0.73236916 0.65415110 0.49975612 1
C C1 1 0.50168563 0.73915548 0.97966879 1
C C2 1 0.76913969 0.02067819 0.44025547 1
C C3 1 0.94417219 0.20366413 1.09404322 1
C C4 1 0.22752774 0.49408228 0.51183365 1
C C5 1 0.47482054 0.40710603 1.03150671 1
C C6 1 0.03301876 0.94279046 0.91792106 1
C C7 1 1.20269489 1.12757812 0.57201168 1
| -154.16527 |
6,659 | C-136235-2385-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46048000
_cell_length_b 3.39759000
_cell_length_c 5.31464000
_cell_angle_alpha 95.86457000
_cell_angle_beta 90.01905000
_cell_angle_gamma 111.11898000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.19475112
_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 0.99965298 0.44052829 0.42067155 1
C C1 1 0.82618499 0.09355851 0.61465893 1
C C2 1 0.40260214 0.24597372 0.29329953 1
C C3 1 0.22836213 0.89847758 0.48851745 1
C C4 1 -0.13766677 0.15923494 0.89062233 1
C C5 1 0.37458073 0.18451847 1.01760372 1
| -154.156258 |
4,249 | C-189722-5605-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45050000
_cell_length_b 7.22817000
_cell_length_c 5.40552000
_cell_angle_alpha 106.05167000
_cell_angle_beta 89.92981000
_cell_angle_gamma 99.80902000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 90.56148884
_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 0.22117832 0.07381266 0.78653744 1
C C1 1 0.45756825 0.55363314 0.59027724 1
C C2 1 0.26295688 0.15402558 0.31490514 1
C C3 1 0.56156762 0.76016951 0.67646217 1
C C4 1 0.90714123 0.45380432 0.54443668 1
C C5 1 0.60749503 0.83725077 0.20580547 1
C C6 1 0.77346511 0.17513672 0.72348176 1
C C7 1 0.29486985 0.21622034 0.06777139 1
C C8 1 0.80188795 0.23582827 0.47434721 1
C C9 1 -0.15277533 0.31830737 0.00815962 1
C C10 1 0.15602330 0.93662094 0.24423281 1
C C11 1 0.50504305 0.63120332 0.12496333 1
C C12 1 1.11317883 0.86057669 0.71536353 1
C C13 1 0.95507763 0.53117578 1.08855380 1
| -154.252247 |
7,709 | C-157670-1845-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43231000
_cell_length_b 3.99378000
_cell_length_c 4.63169000
_cell_angle_alpha 95.97488000
_cell_angle_beta 75.39978000
_cell_angle_gamma 90.93152000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.30100060
_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 0.49441952 0.28006092 0.37334690 1
C C1 1 0.71460680 0.72784256 0.93124041 1
C C2 1 0.38002090 0.06230249 0.59845146 1
C C3 1 0.04873104 0.39279576 0.26332304 1
C C4 1 0.82546859 0.94842295 0.70808076 1
C C5 1 0.16051425 0.61520872 1.04130632 1
| -154.462455 |
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