Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
1,631 | C-152597-8815-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47909000
_cell_length_b 4.91864000
_cell_length_c 6.57483000
_cell_angle_alpha 111.25938000
_cell_angle_beta 100.84905000
_cell_angle_gamma 120.30140000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.23520386
_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 -0.08421760 0.36174586 0.67241216 1
C C1 1 0.61869861 0.80210918 0.19769322 1
C C2 1 1.07026287 0.21248830 0.28248167 1
C C3 1 0.44641240 0.94513448 0.56671967 1
C C4 1 0.92425152 0.87117158 0.66995985 1
C C5 1 0.62623251 0.31171151 0.19500738 1
C C6 1 0.40911641 0.22529552 0.93298194 1
C C7 1 0.09629109 0.72846486 0.30097204 1
C C8 1 0.47075686 0.46087253 0.58475788 1
C C9 1 0.13219534 0.44779499 0.93435920 1
| -154.369637 |
3,362 | C-102901-5226-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48944000
_cell_length_b 4.76442000
_cell_length_c 5.10686000
_cell_angle_alpha 93.51249000
_cell_angle_beta 112.39706000
_cell_angle_gamma 105.67917000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 116.85320143
_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 0.21181527 0.64635432 0.24275749 1
C C1 1 0.57617587 0.08257054 0.87286435 1
C C2 1 -0.01801574 0.33629403 0.47319015 1
C C3 1 0.57652885 0.39333335 0.87228904 1
C C4 1 0.06465678 0.10635846 0.39269561 1
C C5 1 0.45891757 0.55304000 -0.00169435 1
C C6 1 0.73089668 0.03694431 0.71723523 1
C C7 1 0.97263875 0.84011412 0.48016645 1
C C8 1 0.30311576 0.42775649 0.15520805 1
C C9 1 0.05455417 0.60962639 0.39922192 1
C C10 1 0.80653332 0.79780834 0.64358417 1
C C11 1 0.23012418 1.14871355 0.22856221 1
C C12 1 0.45788527 0.86243214 -0.00345914 1
C C13 1 0.30376324 0.90823585 1.15310809 1
C C14 1 0.73334121 0.51893022 0.71668359 1
C C15 1 0.82396513 0.29972658 0.62873404 1
| -154.286264 |
3,739 | C-47636-5638-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45390000
_cell_length_b 4.17846000
_cell_length_c 5.60258000
_cell_angle_alpha 60.80637000
_cell_angle_beta 77.30393000
_cell_angle_gamma 89.99046000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.53506839
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.14839725 0.80486275 0.44642195 1
C C1 1 0.44581862 0.09908244 0.86388931 1
C C2 1 0.41223176 0.40739992 0.92146755 1
C C3 1 -0.02170173 0.64705892 0.78862225 1
C C4 1 -0.04563021 0.95633092 0.84506115 1
C C5 1 0.67958984 0.66176174 0.38602589 1
C C6 1 0.70962003 0.39156966 0.32317907 1
C C7 1 0.23863174 0.24775767 0.26431993 1
| -154.165801 |
485 | C-92128-7037-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26347000
_cell_length_b 3.63541000
_cell_length_c 3.28196000
_cell_angle_alpha 75.36295000
_cell_angle_beta 80.76795000
_cell_angle_gamma 75.44832000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.26925471
_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 0.55139151 0.25050274 -0.09916694 1
C C1 1 0.86835748 0.25011804 0.58369921 1
C C2 1 0.92304018 0.63214846 0.31636161 1
C C3 1 0.13661186 -0.13183226 0.52884274 1
C C4 1 0.49701235 0.86864447 0.16677276 1
C C5 1 0.28449743 0.63224454 -0.04471528 1
| -154.205249 |
3,222 | C-148252-2749-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53164000
_cell_length_b 2.48401000
_cell_length_c 7.92144000
_cell_angle_alpha 80.59607000
_cell_angle_beta 99.23811000
_cell_angle_gamma 90.09977000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.49267987
_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 0.90614586 0.42887635 0.65821866 1
C C1 1 0.21337890 0.13022763 0.26684384 1
C C2 1 0.34865205 0.48640944 0.54250364 1
C C3 1 0.15980530 0.68630474 0.16037276 1
C C4 1 0.29700362 1.04100875 0.43791465 1
C C5 1 0.60763922 0.73411629 0.05672178 1
C C6 1 0.51672511 0.81267746 0.87909522 1
C C7 1 -0.03473697 0.86722043 0.77595697 1
| -154.157586 |
7,642 | C-73631-2702-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47605000
_cell_length_b 4.86297000
_cell_length_c 4.79534000
_cell_angle_alpha 112.07055000
_cell_angle_beta 89.99997000
_cell_angle_gamma 120.63408000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.69460527
_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 0.70335481 1.01030976 0.36026904 1
C C1 1 0.58937042 0.39661761 0.87200815 1
C C2 1 0.78157390 0.58828971 0.51541883 1
C C3 1 0.41093878 0.21820470 0.51550899 1
C C4 1 0.95933356 0.76662463 0.87188522 1
C C5 1 0.66700923 0.97437542 1.02663990 1
C C6 1 1.03660224 0.34361190 0.02668351 1
C C7 1 0.33382275 0.64093087 0.36020095 1
| -154.408786 |
637 | C-176675-1406-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42429000
_cell_length_b 6.12014000
_cell_length_c 5.64815000
_cell_angle_alpha 63.46806000
_cell_angle_beta 90.65170000
_cell_angle_gamma 78.90751000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.12197322
_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 0.08290383 0.09922250 0.45744691 1
C C1 1 0.39480794 0.46726345 0.12176979 1
C C2 1 0.71044712 0.83655537 0.09128952 1
C C3 1 1.01300841 0.22781622 0.94338604 1
C C4 1 -0.10893936 0.46926988 0.95638268 1
C C5 1 0.52085819 0.22472949 0.36870767 1
C C6 1 0.27425269 0.70966912 0.13281641 1
C C7 1 0.21325915 0.83531526 0.61839994 1
C C8 1 0.77568783 0.71009789 0.70865905 1
C C9 1 0.57533150 0.10146791 0.98299149 1
| -154.180158 |
838 | C-170918-845-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29629000
_cell_length_b 4.43456000
_cell_length_c 4.42780000
_cell_angle_alpha 113.46508000
_cell_angle_beta 76.24637000
_cell_angle_gamma 103.88455000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.89701942
_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 0.59888764 0.04175921 0.39783740 1
C C1 1 0.43363084 0.70787696 0.23163903 1
C C2 1 0.09890579 0.54175375 0.39782902 1
C C3 1 0.93364313 0.20785727 0.23162871 1
C C4 1 0.93363529 0.70787751 0.73162158 1
C C5 1 0.43364466 0.20788401 0.73163456 1
C C6 1 1.09890843 0.04176349 0.89782873 1
C C7 1 0.59892363 0.54176501 -0.10216454 1
| -154.435791 |
3,268 | C-145311-9710-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43150000
_cell_length_b 4.20444000
_cell_length_c 6.06593000
_cell_angle_alpha 110.17937000
_cell_angle_beta 97.25796000
_cell_angle_gamma 90.08669000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.67194527
_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 0.71069856 0.01625890 0.92768483 1
C C1 1 0.88241560 0.19801427 0.42500893 1
C C2 1 0.38257946 0.03103943 0.42533313 1
C C3 1 0.38241560 0.69801427 0.42500893 1
C C4 1 0.21042253 0.18324721 0.92720140 1
C C5 1 0.71042253 0.68324721 0.92720140 1
C C6 1 0.88257946 0.53103943 0.42533313 1
C C7 1 0.21069856 0.51625890 0.92768483 1
| -154.460273 |
553 | C-172928-8845-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42985000
_cell_length_b 3.11584000
_cell_length_c 5.93325000
_cell_angle_alpha 95.75032000
_cell_angle_beta 75.88087000
_cell_angle_gamma 94.39232000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.28119634
_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 0.02201888 0.48191253 0.84603255 1
C C1 1 0.57687481 0.37139990 0.73426374 1
C C2 1 0.35534972 0.81521751 0.17936373 1
C C3 1 0.24354398 1.03809492 0.40093256 1
C C4 1 0.91017295 0.70465873 0.06762754 1
C C5 1 0.68872074 0.14865370 0.51266875 1
| -154.455404 |
7,623 | C-192655-9652-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42557000
_cell_length_b 7.03003000
_cell_length_c 10.05310000
_cell_angle_alpha 75.55596000
_cell_angle_beta 86.93292000
_cell_angle_gamma 60.40832000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 143.85780808
_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 1.04138818 0.12584140 0.60754461 1
C C1 1 0.96174515 0.22169201 0.46310707 1
C C2 1 0.09379907 0.65082638 0.68373620 1
C C3 1 0.31249682 0.84087725 0.04623070 1
C C4 1 0.61544208 0.59690225 0.04589256 1
C C5 1 0.75533498 0.21721901 0.90238945 1
C C6 1 0.77003233 0.43133883 0.17794811 1
C C7 1 0.80231527 0.85721463 0.25473047 1
C C8 1 1.13163413 -0.01894889 0.89718091 1
C C9 1 0.71547300 0.56201856 0.90623378 1
C C10 1 0.51014723 -0.27904391 0.46810143 1
C C11 1 0.59402049 0.65724588 0.61393283 1
C C12 1 0.60159816 0.06788871 0.67633806 1
C C13 1 0.95081550 -0.23077013 0.39565655 1
C C14 1 0.33509170 0.36924403 0.24750744 1
C C15 1 0.06289998 0.67482881 0.82726389 1
C C16 1 -0.25213016 0.87784589 0.12265211 1
C C17 1 0.72840524 0.92927774 0.82296134 1
C C18 1 0.42554799 0.26432206 0.39125139 1
C C19 1 0.09545947 0.32252369 0.90697030 1
| -154.127038 |
2,035 | C-130561-7361-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42355000
_cell_length_b 3.94381000
_cell_length_c 4.77675000
_cell_angle_alpha 85.84171000
_cell_angle_beta 91.16528000
_cell_angle_gamma 70.60206000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.90330629
_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 0.34637983 0.18195057 0.59330038 1
C C1 1 0.01313253 0.84869237 0.25988612 1
C C2 1 0.79058100 0.29341674 0.70325913 1
C C3 1 0.67943861 0.51536978 0.92662837 1
C C4 1 0.45740116 0.96012553 0.36981831 1
C C5 1 1.12370276 0.62682202 0.03650630 1
| -154.34997 |
4,377 | C-136245-2409-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27646000
_cell_length_b 3.26774000
_cell_length_c 4.24027000
_cell_angle_alpha 95.14143000
_cell_angle_beta 55.92215000
_cell_angle_gamma 80.87179000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.23144416
_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 0.63543246 0.31175666 0.21963981 1
C C1 1 0.07101862 1.04305434 0.83823953 1
C C2 1 0.31699409 0.62786440 0.22051632 1
C C3 1 0.43079458 0.68233822 0.83912219 1
C C4 1 0.88140210 0.89636328 0.60195088 1
C C5 1 0.52110435 0.25708381 0.60121917 1
| -154.199804 |
9,321 | C-90833-5103-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46805000
_cell_length_b 3.31439000
_cell_length_c 9.62781000
_cell_angle_alpha 94.69183000
_cell_angle_beta 101.90212000
_cell_angle_gamma 106.99722000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.84239841
_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 0.12186211 0.54454043 -0.05018716 1
C C1 1 0.71147668 0.59360402 0.03641046 1
C C2 1 0.38212173 0.40287019 0.72257138 1
C C3 1 0.61109866 0.28038925 0.14513127 1
C C4 1 0.02902637 0.00690538 0.14447741 1
C C5 1 0.56203038 0.25666012 0.39551223 1
C C6 1 0.25306237 0.84606953 0.28955670 1
C C7 1 -0.33079846 0.57351604 0.28976168 1
C C8 1 0.15173626 0.29633214 0.48789201 1
C C9 1 0.08291309 0.98820402 0.60389005 1
C C10 1 -0.03077813 0.45024546 0.80779231 1
C C11 1 0.45126063 0.70964423 0.60350648 1
| -154.18219 |
7,766 | C-72732-3061-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51700000
_cell_length_b 3.51698000
_cell_length_c 3.31830000
_cell_angle_alpha 90.00306000
_cell_angle_beta 90.00238000
_cell_angle_gamma 59.99708000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.54477469
_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 0.36390450 0.16645192 0.30825724 1
C C1 1 0.90029357 0.39850450 0.14255222 1
C C2 1 0.66855180 0.16633754 0.97485146 1
C C3 1 0.90030520 0.70239170 0.80821132 1
C C4 1 0.36393582 0.47074698 0.64261196 1
C C5 1 0.59557751 0.70269626 0.47473440 1
| -154.409794 |
4,463 | C-107764-2694-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35278000
_cell_length_b 4.86293000
_cell_length_c 4.58680000
_cell_angle_alpha 74.67106000
_cell_angle_beta 68.45654000
_cell_angle_gamma 44.33203000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.60957022
_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 0.11864190 0.34606815 0.22935811 1
C C1 1 1.34783996 0.15800442 0.51518420 1
C C2 1 0.01578865 0.82501367 0.51496782 1
C C3 1 0.53012921 0.63659207 0.22901662 1
C C4 1 0.07542531 -0.00933243 0.72862522 1
C C5 1 0.47126930 0.33582836 0.90979451 1
C C6 1 1.08750009 0.49079845 0.70474299 1
C C7 1 0.49902098 0.64468391 0.90971812 1
| -154.20319 |
5,065 | C-136217-3562-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56177000
_cell_length_b 2.47984000
_cell_length_c 6.71792000
_cell_angle_alpha 123.64990000
_cell_angle_beta 90.48809000
_cell_angle_gamma 89.94331000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.52473968
_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 0.48970491 0.14254548 0.38990649 1
C C1 1 -0.01488364 0.90225998 0.22946382 1
C C2 1 0.49016875 0.86030038 0.53464822 1
C C3 1 0.47970514 -0.06891490 0.91430045 1
C C4 1 0.98235332 0.17099858 0.07464352 1
C C5 1 0.48092512 0.21365879 0.76967359 1
| -154.286024 |
9,508 | C-28252-6084-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43819000
_cell_length_b 5.13545000
_cell_length_c 5.75354000
_cell_angle_alpha 106.98296000
_cell_angle_beta 82.98533000
_cell_angle_gamma 111.11797000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.26086750
_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 0.34743968 -0.01251517 0.28069189 1
C C1 1 0.34507517 0.52368353 0.38169144 1
C C2 1 0.83326566 0.97493960 0.83868169 1
C C3 1 0.14140017 0.71882967 1.08317929 1
C C4 1 0.11942502 0.37185785 0.57442963 1
C C5 1 0.66924128 0.69375976 0.92573292 1
C C6 1 -0.08235159 0.10382655 0.37624155 1
C C7 1 0.59078833 0.39487919 0.73109186 1
C C8 1 0.42636524 1.11292819 0.81720519 1
C C9 1 0.91982173 0.57221302 0.27939823 1
| -154.11379 |
6,845 | C-75999-4861-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35037000
_cell_length_b 4.27425000
_cell_length_c 4.98171000
_cell_angle_alpha 94.21136000
_cell_angle_beta 96.55903000
_cell_angle_gamma 122.31053000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.12564452
_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 0.03587543 0.50444462 0.61341514 1
C C1 1 0.30134997 1.00231511 0.38306983 1
C C2 1 0.83897745 0.68913564 0.23333579 1
C C3 1 0.39648358 -0.12988681 0.61393475 1
C C4 1 0.12914602 0.37394910 -0.15299355 1
C C5 1 0.59203222 0.68671961 0.99492327 1
C C6 1 0.75506939 0.00184792 0.84592948 1
C C7 1 0.67532493 0.37450082 0.38398938 1
| -154.077484 |
7,134 | C-75995-2520-60 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11354000
_cell_length_b 4.87064000
_cell_length_c 3.74193000
_cell_angle_alpha 104.65004000
_cell_angle_beta 102.16466000
_cell_angle_gamma 121.68090000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.73181291
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.06265008 0.97532471 0.04107303 1
C C1 1 -0.22118603 0.36099861 0.68152211 1
C C2 1 0.73732943 0.50792674 0.36132251 1
C C3 1 0.41454775 0.64904081 0.64346125 1
C C4 1 0.83613678 0.09298834 0.48476076 1
C C5 1 0.95424627 0.62556378 0.11244970 1
C C6 1 0.41464984 0.13275934 0.02653878 1
C C7 1 0.49375200 0.87764958 0.09252846 1
C C8 1 0.40997221 0.13462670 0.64193865 1
C C9 1 0.29398713 0.77063328 0.35382388 1
C C10 1 0.76699780 0.82065352 0.64414633 1
C C11 1 0.17982344 0.23836037 0.46485323 1
| -154.100368 |
8,288 | C-9612-1722-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47601000
_cell_length_b 4.86178000
_cell_length_c 5.39368000
_cell_angle_alpha 124.59009000
_cell_angle_beta 62.66970000
_cell_angle_gamma 120.62685000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.65227284
_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 0.62216572 0.07139774 0.70790674 1
C C1 1 0.69961618 0.49439612 0.55308847 1
C C2 1 -0.00841768 0.44152112 0.70806171 1
C C3 1 0.81247593 0.61969439 0.06478567 1
C C4 1 0.44305933 0.24957101 1.06463070 1
C C5 1 0.36572233 0.82748617 0.21958803 1
C C6 1 0.06891932 0.86360596 0.55310437 1
C C7 1 0.73502547 0.19669601 0.21960394 1
| -154.404808 |
7,906 | C-107740-6840-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43026000
_cell_length_b 3.08197000
_cell_length_c 7.95976000
_cell_angle_alpha 71.74982000
_cell_angle_beta 88.60412000
_cell_angle_gamma 88.13230000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.58321755
_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 0.57647506 0.95718607 0.95218992 1
C C1 1 0.07684664 0.45527965 0.20199998 1
C C2 1 0.07655897 0.79047983 0.03608186 1
C C3 1 0.07649525 0.45582580 0.70209695 1
C C4 1 0.57676158 0.29236330 0.28629644 1
C C5 1 0.57639882 0.29221180 0.78624231 1
C C6 1 0.57672025 -0.04167209 0.45245990 1
C C7 1 0.07673493 0.79184405 0.53634515 1
| -154.43176 |
1,810 | C-189698-2813-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46828000
_cell_length_b 4.34764000
_cell_length_c 8.42266000
_cell_angle_alpha 110.06260000
_cell_angle_beta 98.49173000
_cell_angle_gamma 89.99137000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 83.84554210
_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 0.88822921 0.35850013 0.97831139 1
C C1 1 0.21739553 0.99084025 0.61691082 1
C C2 1 0.68589030 0.39794186 0.55371709 1
C C3 1 0.13808366 0.43382343 0.46197018 1
C C4 1 0.38953054 0.20310056 0.98254187 1
C C5 1 -0.12380200 0.67715852 0.94524767 1
C C6 1 0.67824994 0.04825064 0.53876858 1
C C7 1 0.57217692 0.79291321 0.33571432 1
C C8 1 0.27731270 0.84612105 0.73235263 1
C C9 1 0.78575714 0.67537689 0.75052438 1
C C10 1 0.51830477 0.01789832 0.22317163 1
C C11 1 0.06775229 0.59409811 0.32745875 1
C C12 1 1.04586164 0.22299129 0.27941555 1
C C13 1 0.41595486 0.88334785 1.02531184 1
| -154.08576 |
6,189 | C-92158-6662-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45047000
_cell_length_b 4.58282000
_cell_length_c 4.55949000
_cell_angle_alpha 76.59062000
_cell_angle_beta 105.73396000
_cell_angle_gamma 122.32850000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.40713628
_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 0.52915722 0.08034140 0.05071101 1
C C1 1 0.52654629 0.75762752 0.69010888 1
C C2 1 0.45485560 0.29032496 0.48288254 1
C C3 1 0.24112187 0.94385757 0.74815786 1
C C4 1 0.16975969 0.47710690 0.54009080 1
C C5 1 0.16577583 0.15157715 0.18205542 1
| -154.246307 |
7,425 | C-102889-8686-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42951000
_cell_length_b 4.69265000
_cell_length_c 6.21874000
_cell_angle_alpha 105.89918000
_cell_angle_beta 90.12676000
_cell_angle_gamma 121.41200000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.27820175
_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 0.34162593 0.62565077 0.48822544 1
C C1 1 1.00649433 0.29040824 0.82089389 1
C C2 1 0.50655986 0.79039204 0.32089770 1
C C3 1 0.59312448 0.37712853 0.73927416 1
C C4 1 0.09287468 -0.12311763 0.23918251 1
C C5 1 0.84127486 0.12529389 0.98804136 1
C C6 1 0.75807916 0.54186326 0.57190555 1
C C7 1 0.25764200 0.04139361 0.07169409 1
| -154.462844 |
5,938 | C-57172-7289-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42953000
_cell_length_b 4.62923000
_cell_length_c 6.74685000
_cell_angle_alpha 98.96254000
_cell_angle_beta 57.89286000
_cell_angle_gamma 75.61070000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.30108827
_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 0.39930475 0.09818986 0.16289383 1
C C1 1 0.64949185 -0.15190139 0.41281768 1
C C2 1 0.14902169 0.34837152 0.91302037 1
C C3 1 -0.01604377 1.18070771 1.07886716 1
C C4 1 0.23416177 -0.06941219 0.32879501 1
C C5 1 0.89919627 0.59830256 0.66294894 1
C C6 1 0.48404651 0.68069382 0.57882871 1
C C7 1 0.73387502 0.43076421 -0.17109509 1
| -154.471973 |
9,585 | C-13891-6939-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48040000
_cell_length_b 3.69001000
_cell_length_c 4.83962000
_cell_angle_alpha 57.42081000
_cell_angle_beta 75.09384000
_cell_angle_gamma 70.29326000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97927012
_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 0.55546759 0.71363496 0.66449749 1
C C1 1 -0.24528953 0.24062646 0.74026690 1
C C2 1 0.43534557 0.58488983 0.03792498 1
C C3 1 -0.02301647 1.00139861 0.53360321 1
C C4 1 1.01363052 0.29728902 0.16884370 1
C C5 1 0.23452142 0.05818212 0.96253152 1
| -154.308591 |
3,282 | C-13917-4320-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47340000
_cell_length_b 4.46079000
_cell_length_c 4.24624000
_cell_angle_alpha 68.62181000
_cell_angle_beta 90.05569000
_cell_angle_gamma 56.50485000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.12743281
_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 0.63903742 0.21858056 0.56613568 1
C C1 1 0.59434047 0.76410946 0.06686724 1
C C2 1 0.75049239 0.60730354 0.78887762 1
C C3 1 0.04802370 0.81020940 0.56615244 1
C C4 1 0.15878679 0.19893673 0.78894866 1
C C5 1 0.20509183 0.65336512 0.28814326 1
| -154.28624 |
10,096 | C-148264-7891-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72836000
_cell_length_b 4.45437000
_cell_length_c 4.93466000
_cell_angle_alpha 106.73850000
_cell_angle_beta 113.49589000
_cell_angle_gamma 88.42326000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.61654873
_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 0.51648963 0.40887138 0.53096217 1
C C1 1 0.56455658 0.44934714 0.05524716 1
C C2 1 0.19321804 0.59186420 0.90926793 1
C C3 1 0.40446928 0.05497279 0.36577161 1
C C4 1 0.13195047 0.44451608 0.57232131 1
C C5 1 0.83686238 0.05960948 0.84862521 1
C C6 1 0.22397270 0.94622973 0.02025270 1
C C7 1 0.14583132 0.08525561 0.54826773 1
C C8 1 0.82174236 0.41924312 0.87225462 1
C C9 1 0.74498155 0.55795837 0.40062442 1
C C10 1 0.45267357 0.09538797 0.89012649 1
C C11 1 0.77495552 0.91245374 0.51166174 1
| -154.17735 |
2,465 | C-72703-290-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45528000
_cell_length_b 4.61370000
_cell_length_c 8.47072000
_cell_angle_alpha 118.57175000
_cell_angle_beta 98.33840000
_cell_angle_gamma 89.93942000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 83.12129477
_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 0.90523149 0.91255129 0.48075394 1
C C1 1 0.78324649 0.18355899 0.22794294 1
C C2 1 0.18081457 0.30513390 1.01595559 1
C C3 1 0.69018489 0.12139253 0.03276329 1
C C4 1 0.00259169 0.93173212 0.66573593 1
C C5 1 1.08413450 0.28542236 0.83100955 1
C C6 1 0.26925260 0.63271389 0.19917613 1
C C7 1 0.51709829 0.77368846 0.69176239 1
C C8 1 0.61109192 0.80135859 0.87600185 1
C C9 1 0.81616718 0.58579349 0.29754812 1
C C10 1 0.56972422 0.44364117 0.80527890 1
C C11 1 0.47537178 0.41631908 0.62124834 1
C C12 1 0.30244170 0.03548158 0.26940247 1
C C13 1 0.39576646 0.09667134 0.46425316 1
| -154.092896 |
5,202 | C-76001-9027-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44012000
_cell_length_b 4.18518000
_cell_length_c 7.49706000
_cell_angle_alpha 108.21446000
_cell_angle_beta 60.77741000
_cell_angle_gamma 90.02061000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 62.39089497
_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 0.11399807 0.55092730 0.23539240 1
C C1 1 1.11552280 -0.08446679 0.56850377 1
C C2 1 0.75420785 0.07828110 0.81051818 1
C C3 1 -0.24818069 0.71296930 0.47762417 1
C C4 1 0.77479637 0.43908034 0.12888020 1
C C5 1 1.09405825 1.19031165 0.91669163 1
C C6 1 0.17524239 0.23881336 0.52855425 1
C C7 1 0.69404907 0.38899913 0.51656951 1
| -154.236749 |
2,049 | C-184074-4085-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48014000
_cell_length_b 5.62681000
_cell_length_c 4.24119000
_cell_angle_alpha 97.80901000
_cell_angle_beta 90.00652000
_cell_angle_gamma 77.24518000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.16378247
_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 0.34122397 0.19085723 0.24680807 1
C C1 1 0.70833477 0.45133586 0.64357780 1
C C2 1 -0.02918630 0.92601301 0.55954759 1
C C3 1 0.47015214 -0.07131711 0.07113468 1
C C4 1 0.20628500 0.45429738 0.15559879 1
C C5 1 0.65372914 0.55751376 0.33263343 1
C C6 1 1.01508551 0.84038880 0.88486592 1
C C7 1 0.16480544 0.53826227 0.82999386 1
C C8 1 0.84169447 0.18959381 0.46824719 1
C C9 1 0.52312854 0.82332740 0.38268746 1
| -154.362281 |
1,160 | C-80202-9135-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48804000
_cell_length_b 4.30460000
_cell_length_c 5.55890000
_cell_angle_alpha 49.80159000
_cell_angle_beta 102.94762000
_cell_angle_gamma 90.01330000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.47654063
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.03631203 1.06757604 0.05726291 1
C C1 1 0.53605572 0.56763321 0.05722570 1
C C2 1 0.34946148 0.87998325 0.68225372 1
C C3 1 0.28653924 0.31750490 0.55720398 1
C C4 1 0.09879989 0.62989108 0.18229602 1
C C5 1 0.84942139 0.37992743 0.68229487 1
C C6 1 0.59906530 0.12994519 0.18224913 1
C C7 1 0.78666214 0.81754660 0.55716577 1
| -154.548115 |
9,324 | C-172949-8358-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48145000
_cell_length_b 3.68862000
_cell_length_c 4.89811000
_cell_angle_alpha 66.80393000
_cell_angle_beta 59.53306000
_cell_angle_gamma 70.30480000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98129594
_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 0.33836424 0.07807546 0.22499960 1
C C1 1 0.36228875 0.43459592 0.52251261 1
C C2 1 0.65273658 0.59137392 0.65340219 1
C C3 1 0.61322984 0.68126669 0.14859748 1
C C4 1 0.63666843 0.03741180 0.44663789 1
C C5 1 0.32172396 0.52416292 0.01823704 1
| -154.311035 |
9,738 | C-13937-9715-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45944000
_cell_length_b 5.94264000
_cell_length_c 4.32548000
_cell_angle_alpha 83.48231000
_cell_angle_beta 84.41705000
_cell_angle_gamma 56.56119000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.66059137
_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 0.85236630 0.64247040 0.34481502 1
C C1 1 0.63037268 0.24488908 0.34490258 1
C C2 1 -0.15016306 0.64206223 0.01789657 1
C C3 1 0.00404727 0.05944985 0.84480339 1
C C4 1 0.47594010 0.82650658 0.51795163 1
C C5 1 0.24080634 0.44400486 0.51569704 1
C C6 1 0.23946858 0.44305102 0.84715214 1
C C7 1 0.47524952 0.82728534 0.84603587 1
C C8 1 0.62794703 0.24443748 1.01786137 1
C C9 1 0.00472134 0.05859486 0.51667050 1
| -154.127047 |
10,106 | C-176675-1406-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43839000
_cell_length_b 6.49800000
_cell_length_c 5.13892000
_cell_angle_alpha 57.77316000
_cell_angle_beta 68.91958000
_cell_angle_gamma 79.82609000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.25887209
_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 0.31604296 0.84977411 0.51140670 1
C C1 1 -0.15547153 0.00727186 0.37870833 1
C C2 1 0.29128691 0.35893662 0.35048674 1
C C3 1 0.51950844 0.65208495 0.44066939 1
C C4 1 0.08874470 0.55641548 0.42093423 1
C C5 1 0.60283247 0.11385172 0.85175784 1
C C6 1 0.51831486 0.55188904 1.00599817 1
C C7 1 0.76435354 0.20140950 0.48310748 1
C C8 1 1.00972932 0.09442992 0.01065408 1
C C9 1 1.09273384 0.65511691 0.85555174 1
| -154.11597 |
6,332 | C-184086-7799-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43696000
_cell_length_b 4.23540000
_cell_length_c 6.53725000
_cell_angle_alpha 96.03092000
_cell_angle_beta 79.21882000
_cell_angle_gamma 89.99866000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 65.90299649
_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 0.43425445 0.95766967 0.28638070 1
C C1 1 -0.07107570 0.11682708 0.29778506 1
C C2 1 0.76229687 0.52289250 0.60818735 1
C C3 1 0.72350759 0.87058651 0.67254495 1
C C4 1 1.10318524 0.47705858 0.93346006 1
C C5 1 0.55134033 0.51355176 1.03702257 1
C C6 1 -0.10903794 0.46498287 0.36197065 1
C C7 1 0.21809152 0.02996364 0.68457562 1
C C8 1 0.43943258 0.60438521 0.26767325 1
C C9 1 0.21420056 0.38396088 0.70278910 1
| -154.277777 |
6,829 | C-90863-258-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29890000
_cell_length_b 2.48836000
_cell_length_c 4.30340000
_cell_angle_alpha 106.75251000
_cell_angle_beta 99.58606000
_cell_angle_gamma 90.05029000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.40682540
_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 0.49311497 0.11438871 0.88722258 1
C C1 1 0.80604780 1.05113843 0.76202938 1
C C2 1 0.05658967 0.80122878 0.26203077 1
C C3 1 0.55658827 0.30104666 0.26203796 1
C C4 1 -0.00688652 0.61442744 0.88721697 1
C C5 1 0.74368833 0.86428888 0.38722304 1
C C6 1 0.30604917 0.55118762 0.76203668 1
C C7 1 0.24368961 0.36447538 0.38722732 1
| -154.54187 |
3,348 | C-145389-5770-64 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52195000
_cell_length_b 4.83642000
_cell_length_c 6.39122000
_cell_angle_alpha 100.40242000
_cell_angle_beta 100.89680000
_cell_angle_gamma 105.16086000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.67668293
_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 0.41693924 0.97707826 0.29165998 1
C C1 1 0.55882097 0.81865940 0.65405827 1
C C2 1 0.70285247 0.52361080 0.33671884 1
C C3 1 0.67764144 0.10574648 0.77386686 1
C C4 1 0.61704078 0.60394695 0.76909893 1
C C5 1 0.82139390 -0.05063539 0.13840611 1
C C6 1 0.63828338 0.65451758 0.99033878 1
C C7 1 0.59827098 0.27167176 0.43880668 1
C C8 1 -0.11481859 0.20221782 1.01924543 1
C C9 1 0.62037148 0.32180236 0.66015334 1
C C10 1 0.53275993 0.40122366 0.09093412 1
C C11 1 0.35170071 0.72312742 0.40908576 1
| -154.197605 |
5,401 | C-184086-7799-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47755000
_cell_length_b 2.47776000
_cell_length_c 6.31075000
_cell_angle_alpha 78.67841000
_cell_angle_beta 78.67657000
_cell_angle_gamma 59.98650000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67221322
_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 0.68328770 0.63488657 0.50204952 1
C C1 1 0.21035791 0.16475797 0.91623664 1
C C2 1 0.98811503 0.94180878 0.58505950 1
C C3 1 0.12826014 0.07866416 0.16736426 1
C C4 1 0.90461420 0.86005576 0.83246343 1
C C5 1 0.76738831 0.71692956 0.25118406 1
| -154.526825 |
5,729 | C-90849-4956-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48741000
_cell_length_b 4.06204000
_cell_length_c 5.29299000
_cell_angle_alpha 58.46332000
_cell_angle_beta 89.99266000
_cell_angle_gamma 89.99856000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.58142817
_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 0.75455111 0.27212637 0.11192919 1
C C1 1 0.75457302 0.84822290 0.27130796 1
C C2 1 0.25434129 0.00331764 0.57401284 1
C C3 1 0.25449007 0.11710562 0.80885846 1
C C4 1 0.25447994 0.35913923 0.22635288 1
C C5 1 0.75447185 0.34675920 0.80382411 1
C C6 1 0.75439167 0.77330124 0.57907328 1
C C7 1 0.25466155 0.76161470 1.15676718 1
| -154.359764 |
357 | C-148244-5888-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48413000
_cell_length_b 4.05041000
_cell_length_c 5.75786000
_cell_angle_alpha 115.70957000
_cell_angle_beta 119.84954000
_cell_angle_gamma 78.98711000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.25099564
_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 0.01415110 0.07334411 -0.03408604 1
C C1 1 0.12149515 1.12103109 0.44090997 1
C C2 1 0.67390439 0.88967720 0.44079928 1
C C3 1 0.86285643 0.74115487 0.68201634 1
C C4 1 -0.16779228 0.46337868 -0.03403532 1
C C5 1 0.70446186 0.16915059 0.15702046 1
C C6 1 0.52311250 0.55880362 0.15699707 1
C C7 1 0.41521775 0.51080155 0.68207393 1
| -154.069615 |
9,694 | C-80150-2770-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39217000
_cell_length_b 2.96373000
_cell_length_c 4.77986000
_cell_angle_alpha 73.64761000
_cell_angle_beta 84.97482000
_cell_angle_gamma 67.64005000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 55.20117206
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.09458098 -0.03680273 0.71153604 1
C C1 1 0.58071816 0.47685310 0.44984847 1
C C2 1 0.74317506 0.09562771 0.70800505 1
C C3 1 0.25669376 0.85234293 0.45131569 1
C C4 1 0.08016355 0.11452008 0.19539960 1
C C5 1 0.59427150 0.87599126 -0.06150414 1
C C6 1 0.24308235 0.00568377 0.93580677 1
C C7 1 0.75691944 0.49344348 0.19567302 1
| -154.097124 |
5,241 | C-56505-7826-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50278000
_cell_length_b 4.14411000
_cell_length_c 7.22696000
_cell_angle_alpha 89.99448000
_cell_angle_beta 110.39269000
_cell_angle_gamma 90.01198000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.25875764
_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 0.57547800 0.47668567 0.12357560 1
C C1 1 -0.05214101 0.49601789 0.49812862 1
C C2 1 0.55615702 0.99776653 0.60654448 1
C C3 1 0.37966997 0.62570099 0.92546126 1
C C4 1 0.37936995 0.99601395 0.92549834 1
C C5 1 0.94797147 0.12555057 0.49816010 1
C C6 1 0.74947761 0.64496864 0.29956846 1
C C7 1 0.57522698 0.14501870 0.12359156 1
C C8 1 0.74924241 -0.02328961 0.29956499 1
C C9 1 0.77065422 0.12413724 0.81715658 1
C C10 1 0.55609197 0.62409742 0.60647518 1
C C11 1 0.77079010 0.49783333 0.81706953 1
| -154.342833 |
1,322 | C-189703-1540-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43076000
_cell_length_b 4.61138000
_cell_length_c 3.93635000
_cell_angle_alpha 82.91798000
_cell_angle_beta 90.98417000
_cell_angle_gamma 104.63150000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.36207879
_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 0.54816140 0.36195248 0.23113152 1
C C1 1 0.99423115 0.25228010 0.11828669 1
C C2 1 0.21390082 0.69428216 0.56621019 1
C C3 1 0.32809801 0.91974990 0.78375044 1
C C4 1 0.65984631 0.58523296 0.45242231 1
C C5 1 0.88195552 1.02891949 0.89732095 1
| -154.434564 |
8,392 | C-28217-7112-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89572000
_cell_length_b 4.08092000
_cell_length_c 4.24630000
_cell_angle_alpha 72.54176000
_cell_angle_beta 109.26243000
_cell_angle_gamma 110.47844000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.38642979
_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 0.62153991 0.95028741 0.72124781 1
C C1 1 0.39199067 0.56444090 0.83332006 1
C C2 1 0.04284400 0.61041946 0.22093738 1
C C3 1 -0.19521187 0.15656431 -0.00582762 1
C C4 1 0.03282897 0.54193145 0.88146702 1
C C5 1 1.01855449 0.93816057 0.29462249 1
C C6 1 0.38212215 0.49629720 0.49370312 1
C C7 1 0.62322732 0.34080072 0.14126903 1
C C8 1 0.40801616 0.16848645 0.42097929 1
C C9 1 0.80232590 0.76566592 0.57380281 1
| -154.145257 |
4,063 | C-102883-8617-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47508000
_cell_length_b 4.20439000
_cell_length_c 9.04016000
_cell_angle_alpha 85.14133000
_cell_angle_beta 73.78105000
_cell_angle_gamma 88.70343000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.00508280
_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 0.25596225 0.35572646 0.63997242 1
C C1 1 0.68374078 0.86219581 0.64137648 1
C C2 1 0.24749687 0.31224819 0.10768418 1
C C3 1 0.55660398 0.32246968 0.46565855 1
C C4 1 0.93693307 0.98736678 0.93581248 1
C C5 1 1.14911428 0.56929576 0.22074693 1
C C6 1 0.96437505 0.64934690 0.88736864 1
C C7 1 0.62047751 0.79581144 0.22033651 1
C C8 1 0.12513006 0.47609800 0.39259769 1
C C9 1 0.50481661 0.15268550 0.86984551 1
C C10 1 0.68401814 0.18210405 0.70058874 1
C C11 1 0.71443171 0.95973862 0.46581493 1
C C12 1 0.14148561 0.68189368 0.70007749 1
C C13 1 0.75553203 0.09029164 0.10659511 1
C C14 1 0.29586943 0.83180762 0.39247159 1
C C15 1 0.41599862 0.46502946 0.93961457 1
| -154.252479 |
7,516 | C-170877-2118-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43112000
_cell_length_b 3.24888000
_cell_length_c 8.39773000
_cell_angle_alpha 62.45920000
_cell_angle_beta 89.96682000
_cell_angle_gamma 84.57630000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.47929538
_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 0.88992019 0.25809660 0.15699486 1
C C1 1 0.88947154 0.26279176 0.32255560 1
C C2 1 0.89199285 1.24290692 0.82609030 1
C C3 1 0.39069229 0.25316063 0.57413507 1
C C4 1 -0.10896574 1.24665632 0.65877883 1
C C5 1 0.39075307 0.25349434 1.07433314 1
C C6 1 0.39158611 0.24340880 0.90948717 1
C C7 1 0.38937169 0.26063743 0.40642763 1
| -154.459124 |
5,624 | C-177226-1356-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19211000
_cell_length_b 4.24093000
_cell_length_c 7.48395000
_cell_angle_alpha 98.41578000
_cell_angle_beta 110.32617000
_cell_angle_gamma 103.03165000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 89.71565625
_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 0.24275449 0.67434538 0.42368254 1
C C1 1 0.10402690 0.72140682 0.23275330 1
C C2 1 0.15124013 0.11872672 0.89047971 1
C C3 1 0.42719911 0.03066169 0.24475907 1
C C4 1 0.44532271 0.42337241 0.87880900 1
C C5 1 0.12170723 0.44799342 0.52782023 1
C C6 1 0.44718650 0.57668258 0.73012835 1
C C7 1 0.76962144 0.88705546 0.74235794 1
C C8 1 0.72234191 0.48958586 0.08483906 1
C C9 1 0.42785209 0.18521843 0.09635131 1
C C10 1 0.75426401 0.15899465 0.44708839 1
C C11 1 0.63152168 0.93405308 0.55152000 1
| -154.101983 |
3,671 | C-76024-6052-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42625000
_cell_length_b 4.15559000
_cell_length_c 6.59900000
_cell_angle_alpha 67.02311000
_cell_angle_beta 100.65087000
_cell_angle_gamma 89.98663000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 60.00746547
_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 0.65305552 0.64782438 0.62530384 1
C C1 1 0.19167342 0.09985492 0.69503652 1
C C2 1 -0.13566530 0.71682755 0.03760701 1
C C3 1 0.51772387 0.27071662 0.34275771 1
C C4 1 1.31272908 0.85627725 0.93536132 1
C C5 1 0.63478639 0.02413926 0.58313735 1
C C6 1 -0.03335650 0.41155274 0.24085376 1
C C7 1 0.16700951 0.47561568 0.65297169 1
| -154.266029 |
8,706 | C-92148-9593-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45316000
_cell_length_b 6.02391000
_cell_length_c 4.54407000
_cell_angle_alpha 137.91651000
_cell_angle_beta 105.53631000
_cell_angle_gamma 78.32443000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.36002176
_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 0.28582114 0.74638740 0.07232134 1
C C1 1 0.86526330 0.24728488 0.73055156 1
C C2 1 0.39327193 0.05803239 0.59898847 1
C C3 1 0.12389178 0.87235489 0.87576537 1
C C4 1 0.55387419 0.93158781 0.79490899 1
C C5 1 0.81418016 0.55722014 0.94106067 1
| -154.241203 |
8,938 | C-57162-5454-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48411000
_cell_length_b 3.82521000
_cell_length_c 5.22939000
_cell_angle_alpha 98.98995000
_cell_angle_beta 90.06487000
_cell_angle_gamma 108.97465000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.34178817
_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 0.02294159 0.89366674 0.45156616 1
C C1 1 -0.22654765 0.39215156 0.67492616 1
C C2 1 0.98660063 0.82029468 0.73020381 1
C C3 1 0.22457135 0.29725089 0.50940872 1
C C4 1 0.59875380 0.04259519 0.83687857 1
C C5 1 0.64866681 0.14832118 0.12423399 1
C C6 1 0.26097932 0.37117305 0.23080849 1
C C7 1 0.47411354 0.79891761 0.28611460 1
| -154.222104 |
6,504 | C-189740-9333-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47990000
_cell_length_b 3.68896000
_cell_length_c 4.21653000
_cell_angle_alpha 104.68275000
_cell_angle_beta 89.92645000
_cell_angle_gamma 109.61637000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99956289
_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 0.63907636 0.98092231 0.36908362 1
C C1 1 0.32092637 0.34222433 0.07185738 1
C C2 1 0.10094644 0.89754955 0.86574110 1
C C3 1 1.06062753 0.82419066 0.50042211 1
C C4 1 0.52246693 0.74071542 0.99698507 1
C C5 1 0.83984937 0.37941983 0.29445243 1
| -154.308414 |
648 | C-73621-2756-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47354000
_cell_length_b 4.11791000
_cell_length_c 6.54067000
_cell_angle_alpha 89.99757000
_cell_angle_beta 100.89322000
_cell_angle_gamma 90.00107000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.42159785
_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 0.87328667 0.96658470 0.48279637 1
C C1 1 0.20575994 -0.03350621 0.14890181 1
C C2 1 0.53964523 0.96663383 0.81592211 1
C C3 1 0.76200736 0.84029729 0.26059204 1
C C4 1 1.09523833 0.46666106 0.92650155 1
C C5 1 -0.12677319 0.34011386 0.48275038 1
C C6 1 0.76191666 0.46648199 0.26058476 1
C C7 1 0.20567788 0.34032134 0.14885677 1
C C8 1 0.42910451 0.84018878 0.59369265 1
C C9 1 0.42899376 0.46652532 0.59360613 1
C C10 1 0.09525281 0.84019197 0.92657136 1
C C11 1 0.53962663 0.34020017 0.81586818 1
| -154.523351 |
6,110 | C-176635-5996-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47364000
_cell_length_b 4.23377000
_cell_length_c 5.46039000
_cell_angle_alpha 90.11814000
_cell_angle_beta 89.96823000
_cell_angle_gamma 89.98150000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.18556366
_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 0.06645113 0.53079553 0.74435717 1
C C1 1 0.06647255 0.52931204 0.26821432 1
C C2 1 0.06630953 0.39358084 0.00629809 1
C C3 1 0.56669697 1.04205220 0.74525725 1
C C4 1 0.56648935 0.37252813 0.37259111 1
C C5 1 0.06668618 0.86927002 0.35185371 1
C C6 1 0.56658300 0.17244748 1.00577012 1
C C7 1 0.56675493 0.04106059 0.26565559 1
C C8 1 0.56667193 0.37328584 0.64009817 1
C C9 1 1.06684864 0.87023182 0.65784005 1
| -154.353403 |
3,874 | C-107754-5821-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48753000
_cell_length_b 7.07596000
_cell_length_c 6.61904000
_cell_angle_alpha 123.30096000
_cell_angle_beta 67.89132000
_cell_angle_gamma 100.14998000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.14611546
_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 0.93247453 0.12493843 0.12474838 1
C C1 1 0.67159141 0.36459387 0.00412450 1
C C2 1 0.43494160 -0.01989047 0.04935803 1
C C3 1 0.37792837 0.07755178 0.65282778 1
C C4 1 0.66118742 0.83248304 0.74603424 1
C C5 1 0.88065980 0.93274642 0.57731291 1
C C6 1 0.51057953 0.29197580 0.62871055 1
C C7 1 0.05291572 0.72390336 0.30126887 1
C C8 1 0.90464210 0.40635612 0.79083471 1
C C9 1 0.90448440 0.65169177 0.91199593 1
C C10 1 0.30025632 0.76613212 1.07379551 1
C C11 1 0.76063816 0.33415744 0.40073376 1
C C12 1 0.51847452 0.57656544 0.26335418 1
C C13 1 0.14905849 0.22521328 -0.04375151 1
C C14 1 0.13874660 0.69331963 0.69873925 1
C C15 1 0.29523463 0.48163249 0.43893789 1
| -154.367668 |
3,071 | C-157693-2980-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42974000
_cell_length_b 3.19109000
_cell_length_c 5.64857000
_cell_angle_alpha 91.35832000
_cell_angle_beta 100.58101000
_cell_angle_gamma 93.30221000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.95387820
_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 0.23437712 0.13074359 0.22965592 1
C C1 1 0.90081467 0.46139412 0.56371495 1
C C2 1 0.67919682 0.02138395 1.11772624 1
C C3 1 0.56756417 0.79232481 0.89760927 1
C C4 1 0.01239203 0.68326950 0.78561891 1
C C5 1 0.34571030 1.35225613 0.45167491 1
| -154.44821 |
2,998 | C-189720-7233-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44615000
_cell_length_b 4.56945000
_cell_length_c 6.37665000
_cell_angle_alpha 86.37844000
_cell_angle_beta 101.06974000
_cell_angle_gamma 105.46153000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.41235949
_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 0.78878994 0.55809597 0.49877172 1
C C1 1 -0.06491657 0.38298263 0.96465909 1
C C2 1 0.56152300 0.85365263 0.75885939 1
C C3 1 -0.11199456 0.86770706 0.38991922 1
C C4 1 0.58254967 0.34389857 0.30171604 1
C C5 1 1.14928298 -0.00496543 0.79330871 1
C C6 1 0.35838194 0.55213616 0.64354822 1
C C7 1 0.34463237 0.32771369 0.83991684 1
C C8 1 0.04419723 0.39430444 0.17486475 1
C C9 1 0.44361739 0.01132958 0.35628994 1
| -154.160956 |
3,957 | C-106846-6379-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43120000
_cell_length_b 4.02183000
_cell_length_c 6.22362000
_cell_angle_alpha 70.82439000
_cell_angle_beta 93.77282000
_cell_angle_gamma 92.90092000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.32565825
_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 0.54021545 -0.00115772 0.86675150 1
C C1 1 1.04025340 0.49861756 0.61655302 1
C C2 1 0.54016703 0.99856010 0.36645604 1
C C3 1 1.04029672 0.49877862 0.11669328 1
C C4 1 0.54033565 0.33025017 0.19919174 1
C C5 1 0.54036260 0.33024811 0.69918894 1
C C6 1 0.04036697 0.83043983 0.44950453 1
C C7 1 0.04041438 0.83073033 0.94978774 1
| -154.460514 |
1,936 | C-136214-3679-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47853000
_cell_length_b 2.47764000
_cell_length_c 6.31099000
_cell_angle_alpha 78.69142000
_cell_angle_beta 90.00030000
_cell_angle_gamma 59.96419000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67880886
_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 0.16509195 0.27146509 0.06046632 1
C C1 1 0.30380464 -0.01010276 0.47924087 1
C C2 1 1.07955335 0.43974749 0.80958952 1
C C3 1 0.52691092 0.54773720 0.14439770 1
C C4 1 0.60990232 0.37861867 0.39550991 1
C C5 1 0.38509492 0.82767781 0.72664888 1
| -154.527261 |
5,159 | C-149216-4584-66 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12141000
_cell_length_b 4.79394000
_cell_length_c 9.99409000
_cell_angle_alpha 82.44521000
_cell_angle_beta 86.09562000
_cell_angle_gamma 89.92273000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 147.90347754
_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 1.06427693 1.02785567 0.33938310 1
C C1 1 0.30378025 0.14218793 0.21620006 1
C C2 1 0.48739192 0.30352690 0.64206039 1
C C3 1 0.82782964 0.05894654 0.94658415 1
C C4 1 0.83115479 0.09471291 0.45810822 1
C C5 1 0.28092488 0.65172154 0.23215766 1
C C6 1 0.34618479 0.04219248 0.71271953 1
C C7 1 0.42425461 -0.09729310 0.15309443 1
C C8 1 -0.17387525 0.61060521 0.46408809 1
C C9 1 0.39800086 0.42177800 0.16592155 1
C C10 1 0.64893959 0.83949057 0.03471441 1
C C11 1 0.34673129 0.52717518 0.71389154 1
C C12 1 0.82001688 0.36600373 0.95063262 1
C C13 1 0.69377240 0.83493794 0.53330773 1
C C14 1 0.09758939 0.40054647 0.82723683 1
C C15 1 0.45044218 0.80068539 0.65684373 1
C C16 1 1.10116567 0.10486179 0.82582856 1
C C17 1 0.72395723 0.33652608 0.51635124 1
C C18 1 0.05321008 0.72921318 0.34536402 1
C C19 1 0.63820176 0.53307030 0.04056612 1
| -154.102894 |
3,117 | C-73651-4102-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48809000
_cell_length_b 4.30488000
_cell_length_c 4.30336000
_cell_angle_alpha 80.42333000
_cell_angle_beta 89.98203000
_cell_angle_gamma 106.78321000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.45750516
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.04682127 0.30713857 0.94933165 1
C C1 1 0.54701098 0.30713912 0.44933019 1
C C2 1 0.29688395 0.80716623 0.19919368 1
C C3 1 0.11021802 0.43229867 0.26222520 1
C C4 1 0.60993593 0.43226327 0.76221899 1
C C5 1 0.35980890 0.93229038 0.51208248 1
C C6 1 0.85999861 0.93229093 1.01208103 1
C C7 1 0.79660186 0.80713083 0.69918747 1
| -154.547084 |
4,370 | C-56471-7021-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48905000
_cell_length_b 4.97561000
_cell_length_c 4.30464000
_cell_angle_alpha 106.79219000
_cell_angle_beta 89.98605000
_cell_angle_gamma 120.02799000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.51245875
_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 0.46038639 0.65438296 0.24688635 1
C C1 1 -0.03957948 0.65435797 0.74682020 1
C C2 1 0.46032923 0.15432620 0.24705375 1
C C3 1 0.33572308 0.52930549 -0.12819402 1
C C4 1 0.83563179 1.02927371 0.37203953 1
C C5 1 -0.03951356 0.15442385 0.74711494 1
C C6 1 0.83556587 0.52920784 0.37174479 1
C C7 1 0.33566592 1.02924873 0.87197338 1
| -154.54914 |
5,171 | C-13694-2590-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46347000
_cell_length_b 5.51352000
_cell_length_c 7.27743000
_cell_angle_alpha 109.67907000
_cell_angle_beta 99.71173000
_cell_angle_gamma 90.03629000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 91.56204733
_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 0.43887150 0.28536230 0.10674903 1
C C1 1 0.74141750 0.77938980 0.71582252 1
C C2 1 0.11992214 0.91355343 0.46687031 1
C C3 1 -0.21301601 0.44347347 0.80143369 1
C C4 1 0.69548164 0.50120530 0.61810743 1
C C5 1 0.78169298 0.18607236 0.78776142 1
C C6 1 1.06445525 0.61117728 0.36258809 1
C C7 1 0.48868437 1.07553706 0.21285693 1
C C8 1 0.12715884 0.42341583 0.48378491 1
C C9 1 1.05529511 1.11610484 0.34552107 1
C C10 1 0.40040835 0.80080069 0.03855241 1
C C11 1 0.30592646 0.85936695 0.84607697 1
C C12 1 0.68587388 0.95984027 0.59745582 1
C C13 1 0.88941473 0.62817963 0.01606676 1
C C14 1 0.33290757 0.13845869 0.89233490 1
C C15 1 0.96041620 0.46392650 0.15219275 1
| -154.186114 |
1,148 | C-57135-1753-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51027000
_cell_length_b 4.72732000
_cell_length_c 6.40489000
_cell_angle_alpha 89.80032000
_cell_angle_beta 78.61461000
_cell_angle_gamma 105.32233000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.73710038
_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 0.05023893 0.37332642 0.44588358 1
C C1 1 0.89875982 0.49634242 0.87145287 1
C C2 1 0.80901398 0.55503102 0.10804441 1
C C3 1 0.51826631 0.61883195 0.75752526 1
C C4 1 0.18407714 0.39069654 0.19648431 1
C C5 1 0.59870125 0.54216965 0.51816685 1
C C6 1 0.11594013 0.11897252 1.06279821 1
C C7 1 0.69837092 0.95887000 0.74224269 1
C C8 1 0.70672221 0.15654456 0.91820774 1
C C9 1 0.80020737 0.83360688 0.40164086 1
C C10 1 0.85441671 0.06432189 0.53334871 1
C C11 1 0.91459175 0.84588485 0.18686621 1
| -154.238977 |
10,058 | C-170892-2455-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44125000
_cell_length_b 6.26467000
_cell_length_c 6.24185000
_cell_angle_alpha 122.49142000
_cell_angle_beta 89.95535000
_cell_angle_gamma 101.30466000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 78.32314075
_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 0.74204918 0.82477919 0.05411014 1
C C1 1 0.94114381 0.21345345 1.00110176 1
C C2 1 0.94777117 0.23397925 0.61009614 1
C C3 1 0.42356088 0.17680136 1.08750096 1
C C4 1 0.61387455 0.56362470 0.03159994 1
C C5 1 0.02854928 0.39145222 0.90158728 1
C C6 1 0.64097433 0.62785215 0.29668456 1
C C7 1 0.71009796 0.76065426 0.78886321 1
C C8 1 0.40696991 0.15388128 0.47747259 1
C C9 1 0.32874378 0.99704120 0.18533213 1
C C10 1 0.16217705 0.66949762 0.42060437 1
C C11 1 0.18951260 0.71958411 0.66523592 1
| -154.223457 |
428 | C-184033-8328-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46408000
_cell_length_b 3.79766000
_cell_length_c 7.37148000
_cell_angle_alpha 84.03634000
_cell_angle_beta 99.66257000
_cell_angle_gamma 108.94803000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.22667625
_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 0.53529053 0.36077844 0.86207455 1
C C1 1 0.41735447 0.52066315 0.46972943 1
C C2 1 0.36098605 0.60640984 0.26962885 1
C C3 1 0.34733271 0.94221099 0.90478179 1
C C4 1 0.66341201 0.89520324 0.58850164 1
C C5 1 0.18830578 0.82589155 0.70555214 1
C C6 1 0.01084460 0.43003195 0.74453187 1
C C7 1 0.84030167 0.65495122 0.18022580 1
C C8 1 0.85193720 0.31401358 0.54474367 1
C C9 1 0.78166189 0.73605234 0.98019115 1
| -154.215737 |
3,473 | C-72734-9855-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62743000
_cell_length_b 3.64061000
_cell_length_c 3.71135000
_cell_angle_alpha 82.13697000
_cell_angle_beta 67.68740000
_cell_angle_gamma 96.37948000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.19959968
_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 0.51935844 0.54671834 0.36770430 1
C C1 1 0.46007485 1.04496548 0.86659076 1
C C2 1 0.24478962 0.23964122 0.67810227 1
C C3 1 0.86420727 0.23942010 0.67827689 1
C C4 1 0.30380720 0.74105383 0.17930424 1
C C5 1 0.89964251 0.54672383 0.36767445 1
| -154.126928 |
1,122 | C-53804-8031-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45209000
_cell_length_b 3.43768000
_cell_length_c 7.75343000
_cell_angle_alpha 102.01212000
_cell_angle_beta 103.07720000
_cell_angle_gamma 94.34977000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 86.92983860
_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 0.19612624 0.51526392 0.28726699 1
C C1 1 0.58017125 -0.10114370 0.12087674 1
C C2 1 0.59158164 0.38433074 0.40254815 1
C C3 1 0.79431862 0.09730419 0.84546108 1
C C4 1 0.84444812 0.16180990 0.28683315 1
C C5 1 0.58555786 0.89540608 0.93914703 1
C C6 1 -0.11238300 0.71705742 0.52818999 1
C C7 1 0.29440113 0.59873079 0.82354188 1
C C8 1 0.40984991 0.19586558 0.52815291 1
C C9 1 0.09618938 0.40983832 0.92564288 1
C C10 1 0.62881087 0.93154754 0.64391398 1
C C11 1 0.07210677 -0.09373124 0.40343912 1
C C12 1 0.27692464 0.58082275 0.63391143 1
C C13 1 0.27754697 0.60219749 0.11684379 1
| -154.1705 |
4,174 | C-184058-8674-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51276000
_cell_length_b 4.19210000
_cell_length_c 4.11338000
_cell_angle_alpha 119.35098000
_cell_angle_beta 90.06346000
_cell_angle_gamma 107.70803000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.38429779
_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 0.79889110 0.26168251 0.73986593 1
C C1 1 0.60897605 0.87391436 0.39580196 1
C C2 1 0.41377079 0.48595773 0.72125230 1
C C3 1 0.60958413 0.87413363 0.06577617 1
C C4 1 0.41375655 0.48587844 0.35221876 1
C C5 1 0.79907858 0.26208413 0.10931539 1
| -154.232815 |
9,607 | C-157689-1881-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46928000
_cell_length_b 3.59724000
_cell_length_c 7.24482000
_cell_angle_alpha 104.37331000
_cell_angle_beta 99.78730000
_cell_angle_gamma 89.98926000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.37165585
_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 0.60900220 0.67320976 0.41695193 1
C C1 1 0.80315297 0.67016617 0.82036476 1
C C2 1 0.24193736 0.51678481 0.69705975 1
C C3 1 0.88366478 0.45243225 0.97540487 1
C C4 1 0.16933758 0.73577782 0.54252480 1
C C5 1 0.53079606 0.89722923 0.25948264 1
C C6 1 0.53142981 0.29245232 0.25951483 1
C C7 1 0.44838143 0.51573689 0.10107625 1
C C8 1 0.24139278 0.10832302 0.69727828 1
C C9 1 0.80292172 0.07848402 0.82057380 1
| -154.069538 |
2,754 | C-172971-7940-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43185000
_cell_length_b 4.64156000
_cell_length_c 3.99458000
_cell_angle_alpha 95.85036000
_cell_angle_beta 89.77784000
_cell_angle_gamma 74.35140000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.16855241
_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 -0.11682007 0.19221999 0.26228527 1
C C1 1 0.21683095 0.52440123 0.92699509 1
C C2 1 0.55002253 0.85795861 0.59392039 1
C C3 1 1.10453478 0.74829363 0.70777621 1
C C4 1 0.43830518 0.08167105 0.37446830 1
C C5 1 0.77189904 0.41385128 0.03941713 1
| -154.461857 |
8,465 | C-126177-4900-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42290000
_cell_length_b 4.03907000
_cell_length_c 5.83011000
_cell_angle_alpha 119.49878000
_cell_angle_beta 99.81780000
_cell_angle_gamma 109.02392000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.97996003
_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 -0.10303951 0.44602977 0.45666753 1
C C1 1 0.89700784 0.77959914 0.12259464 1
C C2 1 0.56354341 0.66754840 0.56720098 1
C C3 1 0.89714678 0.11286608 0.78960873 1
C C4 1 0.56348426 0.00071503 0.23405758 1
C C5 1 0.56351392 0.33431388 0.89997873 1
| -154.364552 |
7,535 | C-72699-8017-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46549000
_cell_length_b 3.38784000
_cell_length_c 5.26704000
_cell_angle_alpha 91.84631000
_cell_angle_beta 89.99811000
_cell_angle_gamma 68.68559000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.96020174
_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 -0.12176446 0.13044597 0.34917196 1
C C1 1 0.46995461 0.94653408 0.22402111 1
C C2 1 0.28913996 0.31231926 0.02490176 1
C C3 1 0.32436442 0.24093963 0.75017245 1
C C4 1 0.84437178 0.20081628 0.62407256 1
C C5 1 0.69738901 0.49616818 0.15045867 1
| -154.164795 |
4,136 | C-157713-6979-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51197000
_cell_length_b 4.19011000
_cell_length_c 4.19001000
_cell_angle_alpha 121.24935000
_cell_angle_beta 107.66324000
_cell_angle_gamma 72.44910000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.35888314
_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 0.61340559 0.02119013 -0.03237585 1
C C1 1 0.22682469 0.77786478 0.94825824 1
C C2 1 0.42037993 0.73387893 0.29253649 1
C C3 1 0.61346411 0.38959616 0.33629991 1
C C4 1 0.22676616 0.40945875 0.57958248 1
C C5 1 0.41985035 0.06517599 0.62334590 1
| -154.231587 |
1,573 | C-142785-5183-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45640000
_cell_length_b 3.66076000
_cell_length_c 6.37145000
_cell_angle_alpha 75.13149000
_cell_angle_beta 89.95745000
_cell_angle_gamma 70.36070000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.92365117
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.22773617 0.48814356 1.07833984 1
C C1 1 -0.01830249 0.98087984 0.65416096 1
C C2 1 -0.12068379 1.18260108 0.41833089 1
C C3 1 0.38136213 0.18027171 0.93946004 1
C C4 1 0.60656487 0.73265027 0.99101865 1
C C5 1 0.32625541 0.28884058 0.31417166 1
C C6 1 0.60474743 0.73695650 0.74129698 1
C C7 1 0.82738097 0.28973356 0.79292268 1
| -154.281684 |
1,651 | C-142779-5330-56 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48485000
_cell_length_b 4.78106000
_cell_length_c 4.67933000
_cell_angle_alpha 87.73405000
_cell_angle_beta 74.57888000
_cell_angle_gamma 58.65841000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.43968548
_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 0.08944833 0.47080126 0.60613477 1
C C1 1 0.71599255 0.30089111 0.69206880 1
C C2 1 1.19283083 0.53894273 0.26545061 1
C C3 1 0.12974455 0.94512876 0.57717825 1
C C4 1 0.33945578 0.00693188 0.03549032 1
C C5 1 0.61465682 0.23271482 1.03299390 1
C C6 1 0.67628021 0.82608587 0.72187469 1
C C7 1 0.46694441 0.76515357 0.26354705 1
| -154.364684 |
1,552 | C-72720-4972-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46145000
_cell_length_b 5.41573000
_cell_length_c 5.58697000
_cell_angle_alpha 74.44449000
_cell_angle_beta 125.35929000
_cell_angle_gamma 114.39024000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 55.27573000
_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 0.27324821 0.46798459 0.04817061 1
C C1 1 0.87202050 0.62074775 0.33251399 1
C C2 1 -0.18215773 -0.13427110 0.81901952 1
C C3 1 0.61270432 0.54674243 0.87028402 1
C C4 1 0.15763774 0.94456238 0.64117517 1
C C5 1 0.08150011 0.40402818 0.57477742 1
C C6 1 1.06355466 0.17934438 0.17302838 1
C C7 1 0.35028262 1.00930097 0.11410017 1
C C8 1 0.36788607 0.23368874 0.51563350 1
C C9 1 0.55865740 0.79248128 0.35610042 1
| -154.268906 |
8,672 | C-50229-4662-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49249000
_cell_length_b 5.73138000
_cell_length_c 8.78658000
_cell_angle_alpha 66.32338000
_cell_angle_beta 81.04893000
_cell_angle_gamma 68.41311000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 106.88706936
_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 0.45174502 0.54885803 0.87524294 1
C C1 1 0.67579066 0.33189109 0.81487301 1
C C2 1 0.31804511 0.51765078 1.04768799 1
C C3 1 1.03748321 0.64727339 0.26908017 1
C C4 1 0.69412403 0.22427783 0.46775103 1
C C5 1 0.80265001 0.92685735 0.28973128 1
C C6 1 0.35829277 1.03470320 0.73566807 1
C C7 1 1.03973738 0.77706188 0.07962769 1
C C8 1 0.40220580 0.95404198 0.03852676 1
C C9 1 0.21446719 0.06687722 0.18501197 1
C C10 1 0.51916580 0.77585345 0.74740535 1
C C11 1 0.12849494 0.24886923 0.56928786 1
C C12 1 0.67223133 0.46433779 0.30162062 1
C C13 1 0.29969755 0.14970879 0.86165193 1
C C14 1 0.76972832 0.95262422 0.45210915 1
C C15 1 0.79477807 0.46639912 0.63085872 1
C C16 1 0.68839387 0.73825592 0.59279858 1
C C17 1 0.89878925 0.37108462 0.14547089 1
| -154.066766 |
8,420 | C-96665-6528-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43084000
_cell_length_b 4.29535000
_cell_length_c 4.28968000
_cell_angle_alpha 96.67398000
_cell_angle_beta 78.00849000
_cell_angle_gamma 94.29252000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.45629529
_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 0.12994263 0.69393610 0.51372826 1
C C1 1 0.79727281 1.02658932 1.17896951 1
C C2 1 0.35313793 0.13903333 1.06795166 1
C C3 1 0.68614171 0.80664579 0.40256785 1
C C4 1 0.46422537 0.35795933 0.84328789 1
C C5 1 0.02020445 0.47054303 0.73234904 1
| -154.44745 |
25 | C-76004-9092-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26287000
_cell_length_b 3.42661000
_cell_length_c 5.75144000
_cell_angle_alpha 69.97200000
_cell_angle_beta 55.46247000
_cell_angle_gamma 89.98362000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.18077991
_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 0.63961697 0.10888005 0.94872663 1
C C1 1 0.26091332 0.77176348 -0.02082234 1
C C2 1 0.77519645 0.57713730 0.31307830 1
C C3 1 0.88929242 0.77181588 0.47909669 1
C C4 1 0.45726354 0.91408190 0.28263536 1
C C5 1 0.70690993 0.57717423 0.81296872 1
C C6 1 0.08548200 0.91402776 0.78261561 1
C C7 1 0.57117576 0.10892851 0.44869174 1
| -154.188378 |
1,726 | C-157668-5131-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43227000
_cell_length_b 4.01775000
_cell_length_c 4.61868000
_cell_angle_alpha 95.87547000
_cell_angle_beta 105.15552000
_cell_angle_gamma 89.61834000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.32674751
_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 0.78958829 0.52183006 0.25612945 1
C C1 1 0.56805524 -0.03067434 0.81320786 1
C C2 1 1.12334205 0.85757744 -0.07545618 1
C C3 1 0.23444298 0.63390599 0.14525139 1
C C4 1 -0.09940893 0.29985287 0.47794803 1
C C5 1 0.45548926 0.18692048 0.58845284 1
| -154.465431 |
5,812 | C-56481-8896-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47959000
_cell_length_b 4.07806000
_cell_length_c 9.57416000
_cell_angle_alpha 77.81503000
_cell_angle_beta 97.54981000
_cell_angle_gamma 89.99136000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 93.77282621
_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 0.21339303 0.39810208 0.34219623 1
C C1 1 0.63580907 1.11873657 0.18911055 1
C C2 1 0.86623028 0.76440951 0.62795193 1
C C3 1 0.02562163 0.46970039 0.94644963 1
C C4 1 0.33989751 -0.04378131 0.57738394 1
C C5 1 0.57760459 0.91227290 0.06497966 1
C C6 1 0.07736250 0.68035123 0.06450326 1
C C7 1 0.13516950 0.35356742 0.18755091 1
C C8 1 0.25014941 0.03659868 0.41200910 1
C C9 1 0.36173388 0.27706589 0.61998355 1
C C10 1 0.52582066 0.23815368 0.94665628 1
C C11 1 -0.05502741 0.54687539 0.77769640 1
C C12 1 0.82770924 0.46737054 0.55645913 1
C C13 1 0.44405215 0.33167310 0.77531842 1
C C14 1 0.73729453 0.54991018 0.38916040 1
C C15 1 0.71605371 0.91779885 0.34703331 1
| -154.203817 |
2,712 | C-13900-9247-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63317000
_cell_length_b 3.60050000
_cell_length_c 3.83967000
_cell_angle_alpha 99.33155000
_cell_angle_beta 111.37761000
_cell_angle_gamma 96.49754000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.33459483
_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 0.26767616 0.74821244 0.47871548 1
C C1 1 0.86228955 0.55404367 0.28656210 1
C C2 1 0.70768230 0.24760416 0.97928890 1
C C3 1 0.64826281 0.74874968 0.47810609 1
C C4 1 0.30233167 0.05339497 0.78696948 1
C C5 1 0.92150941 0.05243218 0.78778695 1
| -154.155599 |
1,463 | C-72740-7131-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43731000
_cell_length_b 4.22006000
_cell_length_c 6.52739000
_cell_angle_alpha 85.48020000
_cell_angle_beta 100.83342000
_cell_angle_gamma 90.00480000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 65.72903240
_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 0.26905040 0.50544752 0.03583727 1
C C1 1 0.94760743 0.58655737 0.37784128 1
C C2 1 0.05794507 0.49321917 0.60696596 1
C C3 1 0.94452619 0.93991891 0.36074628 1
C C4 1 0.71938725 0.36478543 0.93901122 1
C C5 1 0.43730249 0.09905739 0.34458096 1
C C6 1 -0.27791438 0.01183297 0.95543219 1
C C7 1 0.39788401 0.44615168 0.28095720 1
C C8 1 0.60898737 0.45558333 0.70928404 1
C C9 1 0.22972587 0.85276352 -0.02755400 1
| -154.272254 |
4,176 | C-130559-5355-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47719000
_cell_length_b 2.47704000
_cell_length_c 7.21928000
_cell_angle_alpha 99.86713000
_cell_angle_beta 110.07770000
_cell_angle_gamma 120.00137000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67071097
_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 0.52057559 1.14093241 0.65629290 1
C C1 1 0.29607827 0.36047244 0.32149210 1
C C2 1 0.87849836 0.02644677 0.07071941 1
C C3 1 0.10243649 -0.19406155 0.40555222 1
C C4 1 0.40557865 0.24870335 0.98710785 1
C C5 1 0.99335563 -0.08087491 0.73981642 1
| -154.539032 |
3,750 | C-9603-8567-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47528000
_cell_length_b 4.18315000
_cell_length_c 4.79510000
_cell_angle_alpha 115.88208000
_cell_angle_beta 90.00124000
_cell_angle_gamma 89.99933000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.67046081
_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 0.28379244 0.29169648 0.39368599 1
C C1 1 0.28375988 -0.07754162 0.39379761 1
C C2 1 0.78373587 0.67727967 0.90513531 1
C C3 1 0.78383078 1.04805617 0.90500232 1
C C4 1 0.78372068 0.49933294 0.54896177 1
C C5 1 0.28376165 0.62537366 0.06048322 1
C C6 1 0.28387412 0.25578488 0.06056266 1
C C7 1 0.78376009 0.87034060 0.54890012 1
| -154.410145 |
8,254 | C-90827-1320-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46661000
_cell_length_b 3.62551000
_cell_length_c 6.51688000
_cell_angle_alpha 74.64949000
_cell_angle_beta 82.52906000
_cell_angle_gamma 62.35400000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.78151860
_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 0.94668577 0.38813986 0.07620423 1
C C1 1 0.44603742 0.45385297 0.94759510 1
C C2 1 0.78462199 0.07754999 0.44956126 1
C C3 1 0.43444916 0.57373802 0.73709461 1
C C4 1 0.09354887 0.95074250 0.23512780 1
C C5 1 0.93357267 0.63937744 0.60853613 1
C C6 1 0.08714808 0.35052180 0.44896384 1
C C7 1 0.79039404 0.67816622 0.23556094 1
| -154.179695 |
7,604 | C-172917-5417-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43216000
_cell_length_b 3.91944000
_cell_length_c 4.79576000
_cell_angle_alpha 94.44432000
_cell_angle_beta 72.70957000
_cell_angle_gamma 87.26151000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.39884075
_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 0.35969381 0.65074413 0.91835188 1
C C1 1 0.69189990 0.32029877 0.25372318 1
C C2 1 0.02602560 0.98493330 0.58575076 1
C C3 1 0.13669285 0.20818481 0.36407991 1
C C4 1 0.47106922 0.87237185 0.69577221 1
C C5 1 0.80483072 0.53779025 0.02842186 1
| -154.46368 |
5,861 | C-28238-1215-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45225000
_cell_length_b 4.91542000
_cell_length_c 4.86028000
_cell_angle_alpha 90.03352000
_cell_angle_beta 90.00055000
_cell_angle_gamma 89.99381000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.58502076
_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 0.86335242 0.84775222 0.70084067 1
C C1 1 0.86331185 0.30343978 0.37200256 1
C C2 1 0.86351601 0.13860347 0.11786696 1
C C3 1 -0.13651642 0.30727688 0.87193513 1
C C4 1 0.36327303 0.67629439 0.63456391 1
C C5 1 -0.13666155 0.84794854 0.04399169 1
C C6 1 0.36331775 0.67650498 0.11092978 1
C C7 1 0.36315433 0.50691910 0.37245856 1
C C8 1 0.86350102 0.13828042 0.62588318 1
C C9 1 0.36340105 0.48430541 0.87241738 1
| -154.176592 |
7,536 | C-41273-2006-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46176000
_cell_length_b 3.39292000
_cell_length_c 6.06984000
_cell_angle_alpha 60.63274000
_cell_angle_beta 78.29411000
_cell_angle_gamma 68.73553000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.15585379
_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 -0.05287188 0.58396766 0.88945872 1
C C1 1 0.39335493 0.27997417 0.29147455 1
C C2 1 -0.02595860 0.79522688 0.61404307 1
C C3 1 0.56894734 0.73113744 0.48740327 1
C C4 1 0.43257650 0.48652334 0.01618713 1
C C5 1 0.79732701 0.34513680 0.41777706 1
| -154.162503 |
6,994 | C-13685-851-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48926000
_cell_length_b 4.08014000
_cell_length_c 4.60343000
_cell_angle_alpha 128.66832000
_cell_angle_beta 136.42509000
_cell_angle_gamma 59.58406000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.15458221
_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 0.15144509 -0.10393015 0.18244383 1
C C1 1 0.78343995 0.87320444 0.10973084 1
C C2 1 0.29898041 0.32343512 0.59772318 1
C C3 1 -0.04474222 1.05244172 0.61803661 1
C C4 1 0.52177769 0.57642332 0.36288371 1
C C5 1 0.97959689 0.71698839 0.67418173 1
C C6 1 0.41320498 0.19279297 0.92913748 1
C C7 1 0.63587471 0.44583439 0.69432073 1
| -154.225599 |
210 | C-102866-2261-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43138000
_cell_length_b 4.20633000
_cell_length_c 5.83292000
_cell_angle_alpha 74.22420000
_cell_angle_beta 88.11566000
_cell_angle_gamma 90.06088000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.37320907
_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 0.54725204 0.26401663 1.10765504 1
C C1 1 0.04727809 0.76402569 0.10765136 1
C C2 1 0.98682499 -0.09964814 0.60997684 1
C C3 1 -0.01300744 0.23392089 0.60821698 1
C C4 1 0.04712182 0.43041834 1.10947533 1
C C5 1 0.48685853 0.40032748 0.60998765 1
C C6 1 0.54708968 0.93046362 0.10945077 1
C C7 1 0.48701258 0.73391309 0.60819843 1
| -154.457605 |
9,420 | C-90823-9181-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03842000
_cell_length_b 4.69559000
_cell_length_c 5.63486000
_cell_angle_alpha 96.04225000
_cell_angle_beta 104.65520000
_cell_angle_gamma 58.25882000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.86419281
_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 0.66297485 1.10844329 0.77312811 1
C C1 1 0.15896796 -0.05719894 0.44623318 1
C C2 1 0.31887613 0.10800001 1.13062711 1
C C3 1 0.41683749 0.20343135 -0.06899619 1
C C4 1 0.57954011 0.36156277 0.61166923 1
C C5 1 0.82453513 0.27441820 0.44531388 1
C C6 1 0.08748767 0.52882146 -0.07179785 1
C C7 1 0.40845764 0.85483073 0.28257598 1
C C8 1 -0.00659293 0.78036948 0.77261866 1
C C9 1 0.24459203 0.69276463 0.61059151 1
C C10 1 0.73949307 0.52709820 0.28246803 1
C C11 1 0.99045325 0.43390563 1.12847655 1
| -154.196421 |
385 | C-134219-5441-56 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.63666000
_cell_length_b 4.19670000
_cell_length_c 6.40732000
_cell_angle_alpha 49.17800000
_cell_angle_beta 89.91441000
_cell_angle_gamma 90.12038000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.65169415
_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 0.52643506 0.88246272 0.79717200 1
C C1 1 0.52656285 0.38246278 0.29717070 1
C C2 1 0.52639900 0.79679791 0.04833774 1
C C3 1 0.52664387 1.04680298 0.29833232 1
C C4 1 0.52639972 0.29679894 0.54833643 1
C C5 1 0.52651608 0.54680292 0.79833362 1
C C6 1 0.52667993 0.13246779 0.04716658 1
C C7 1 0.52667921 0.63246676 0.54716789 1
| -154.206148 |
5,003 | C-172926-5427-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24811000
_cell_length_b 3.63052000
_cell_length_c 3.28438000
_cell_angle_alpha 75.45051000
_cell_angle_beta 99.12400000
_cell_angle_gamma 104.29888000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.13418703
_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 -0.01981083 0.25474351 0.07513812 1
C C1 1 0.24818052 0.63671233 0.12853629 1
C C2 1 0.19345712 0.01865447 0.86066055 1
C C3 1 0.61933524 0.25564905 0.71380919 1
C C4 1 0.56418285 0.63758000 0.44749478 1
C C5 1 -0.16744451 0.01942944 0.50010036 1
| -154.191291 |
1,564 | C-34604-6888-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48448000
_cell_length_b 4.67917000
_cell_length_c 4.08596000
_cell_angle_alpha 83.33759000
_cell_angle_beta 90.00507000
_cell_angle_gamma 74.61138000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.46462444
_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 0.50878740 0.90081429 0.76077238 1
C C1 1 0.17966454 0.55804610 0.46661797 1
C C2 1 0.72144556 0.47256009 0.29600909 1
C C3 1 0.39205371 0.12888585 1.00237890 1
C C4 1 0.23585491 0.44262629 0.82211177 1
C C5 1 0.89075837 0.13137646 0.22795556 1
C C6 1 1.00992703 -0.10125352 0.53382962 1
C C7 1 0.66402788 0.58730653 0.94018880 1
| -154.36611 |
9,240 | C-130546-1595-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35761000
_cell_length_b 4.17199000
_cell_length_c 6.09313000
_cell_angle_alpha 86.02999000
_cell_angle_beta 87.46734000
_cell_angle_gamma 71.43269000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 80.69321660
_cell_formula_units_Z 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.01936801 0.79335487 0.43102575 1
C C1 1 0.74552061 0.41081274 0.30658477 1
C C2 1 0.33703723 0.71711357 0.80722258 1
C C3 1 0.41188314 0.02502832 0.14649421 1
C C4 1 0.98962660 0.58940227 -0.08449521 1
C C5 1 0.64371212 1.08154112 0.34408978 1
C C6 1 0.09577900 0.41057147 0.13543296 1
C C7 1 0.35228634 1.17552235 0.54912613 1
C C8 1 0.32122456 0.67815310 0.24638426 1
C C9 1 -0.05653968 0.48205317 0.51352980 1
C C10 1 0.59637935 -0.08955260 -0.07669306 1
C C11 1 0.74392427 0.46577078 0.74318776 1
C C12 1 0.12151686 0.93824551 0.62408072 1
C C13 1 0.68843609 0.13317053 0.72898694 1
| -154.147548 |
4,049 | C-145355-492-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49951000
_cell_length_b 4.25955000
_cell_length_c 4.84233000
_cell_angle_alpha 111.52140000
_cell_angle_beta 89.96107000
_cell_angle_gamma 90.00085000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.96084643
_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 0.06305260 0.70594262 0.79691586 1
C C1 1 0.56288594 0.29238626 0.00228582 1
C C2 1 1.06248996 0.77193646 0.28816923 1
C C3 1 0.56292592 0.91061681 0.92263246 1
C C4 1 0.06281251 0.47641727 0.97597427 1
C C5 1 0.56285645 0.33828488 0.34254984 1
C C6 1 0.06278156 0.54300432 0.46813675 1
C C7 1 0.56259635 -0.04369242 0.26247967 1
| -154.236716 |
1,861 | C-73621-2756-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48777000
_cell_length_b 3.88449000
_cell_length_c 6.71406000
_cell_angle_alpha 93.18047000
_cell_angle_beta 73.23040000
_cell_angle_gamma 93.17885000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.88684492
_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 0.33884324 0.37439280 0.82796265 1
C C1 1 0.63861627 0.21952879 0.67274371 1
C C2 1 0.93716346 0.37315104 0.51785016 1
C C3 1 1.01820496 0.86405274 -0.01200178 1
C C4 1 0.25691809 0.23116509 0.35728619 1
C C5 1 0.01890045 0.23228954 0.98803238 1
C C6 1 0.25655140 0.86299257 0.35699184 1
C C7 1 0.80764139 0.54746204 0.09022368 1
C C8 1 0.46768445 0.54661153 0.25502097 1
C C9 1 -0.06336893 0.72181814 0.51708740 1
C C10 1 0.63725269 0.87686367 0.67230354 1
C C11 1 0.33821974 0.72299505 0.82727047 1
| -154.091533 |
Subsets and Splits