Datasets:

albertvillanova

/

carbon_24

like 0

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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