Datasets:

albertvillanova

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carbon_24

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C-142775-4731-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44007000 _cell_length_b 6.69374000 _cell_length_c 6.26286000 _cell_angle_alpha 64.71017000 _cell_angle_beta 101.28883000 _cell_angle_gamma 68.68500000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 78.32282817 _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 0.80482708 0.07887403 0.30515613 1 C C1 1 0.38300238 0.89364063 0.08902827 1 C C2 1 0.36896667 0.28950628 0.85320039 1 C C3 1 0.75497425 0.60184273 0.24678402 1 C C4 1 0.42740243 0.46952936 0.32680316 1 C C5 1 0.51312297 0.04738563 0.65602723 1 C C6 1 0.66662936 1.02422407 0.91725071 1 C C7 1 0.80858165 0.78228982 0.71963325 1 C C8 1 0.37555708 -0.00794397 0.26875857 1 C C9 1 0.45463074 0.65819008 0.76171860 1 C C10 1 0.79684944 0.17788311 0.48420202 1 C C11 1 0.72336096 0.41346802 0.81187645 1

C-189709-289-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10027000 _cell_length_b 3.82043000 _cell_length_c 4.78130000 _cell_angle_alpha 112.83072000 _cell_angle_beta 108.06102000 _cell_angle_gamma 62.10360000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 45.55187314 _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 0.82914602 0.70293939 0.15096862 1 C C1 1 0.38942857 0.64723387 0.65139862 1 C C2 1 0.23540358 0.48792373 0.34365668 1 C C3 1 0.79680982 0.43261473 0.84390614 1 C C4 1 0.44734284 1.08415553 0.15253468 1 C C5 1 1.17671348 0.05086684 0.84230747 1

C-145298-5550-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32132000 _cell_length_b 4.33678000 _cell_length_c 3.32280000 _cell_angle_alpha 89.55989000 _cell_angle_beta 83.33221000 _cell_angle_gamma 89.56866000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.53486823 _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 0.09159583 0.20857380 0.49209032 1 C C1 1 0.84010894 0.69140774 0.24264870 1 C C2 1 0.19501653 0.69161099 0.88925000 1 C C3 1 0.11270038 0.85850385 0.51586322 1 C C4 1 0.44424880 0.20850340 1.14084601 1 C C5 1 0.36228694 0.37564526 0.76752884 1 C C6 1 0.71800124 0.37568726 0.41139270 1 C C7 1 0.46646664 0.85854981 0.16228780 1

C-142751-9264-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20321000 _cell_length_b 4.26781000 _cell_length_c 3.69935000 _cell_angle_alpha 76.24872000 _cell_angle_beta 111.47993000 _cell_angle_gamma 119.30443000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.70944563 _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 0.78976279 0.75001070 0.26662040 1 C C1 1 0.37869644 0.99341402 0.82273336 1 C C2 1 0.15058722 0.41040580 0.36645316 1 C C3 1 0.18006536 0.07207869 0.40794937 1 C C4 1 0.59084687 0.82865288 -0.14794447 1 C C5 1 0.81914650 0.41176600 0.30692438 1 C C6 1 0.51921690 0.74718785 0.45329990 1 C C7 1 0.45084583 0.07471757 0.22200190 1

C-126134-7012-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37060000 _cell_length_b 4.19657000 _cell_length_c 3.47719000 _cell_angle_alpha 77.17415000 _cell_angle_beta 64.34900000 _cell_angle_gamma 78.51906000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.93364521 _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 0.49481818 0.10909277 0.48702354 1 C C1 1 0.65336850 0.79666340 0.64358880 1 C C2 1 1.05336986 0.60613998 0.42896440 1 C C3 1 0.43908120 0.60649328 0.04419557 1 C C4 1 0.09463270 0.29955761 0.70135755 1 C C5 1 0.71004287 0.29956516 0.08667124 1

C-92118-6527-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51253000 _cell_length_b 4.11309000 _cell_length_c 4.18952000 _cell_angle_alpha 119.39190000 _cell_angle_beta 107.59028000 _cell_angle_gamma 89.99790000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.38115332 _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 0.77226917 0.74688065 0.41294496 1 C C1 1 0.77212762 1.07732591 0.41301422 1 C C2 1 -0.03451784 0.42191130 0.80109895 1 C C3 1 -0.03459422 0.79048897 0.80093495 1 C C4 1 0.57865002 1.03344572 1.02472359 1 C C5 1 0.57874415 0.40276905 0.02494293 1

C-53818-5632-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43045000 _cell_length_b 4.29397000 _cell_length_c 4.76615000 _cell_angle_alpha 90.00954000 _cell_angle_beta 116.00304000 _cell_angle_gamma 101.60172000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.57128364 _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 0.15226765 0.49507446 0.24183250 1 C C1 1 0.48493954 0.82776861 0.90790787 1 C C2 1 0.26440259 0.27389648 0.46444935 1 C C3 1 0.93033768 0.93987733 0.79713137 1 C C4 1 0.81882555 0.16163456 0.57507813 1 C C5 1 0.59735118 0.60693156 0.13081519 1

C-92114-1640-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26372000 _cell_length_b 3.27613000 _cell_length_c 4.23681000 _cell_angle_alpha 123.96211000 _cell_angle_beta 95.26385000 _cell_angle_gamma 99.08250000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.19591267 _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 0.97336541 0.34659078 0.45357984 1 C C1 1 0.76146849 0.79691020 0.69071799 1 C C2 1 0.39086221 0.59279533 0.07183670 1 C C3 1 0.12179836 0.15745715 0.69040019 1 C C4 1 0.33501894 0.70756913 0.45327485 1 C C5 1 0.70698598 0.91053850 1.07217833 1

C-41316-1619-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46984000 _cell_length_b 3.39590000 _cell_length_c 5.47091000 _cell_angle_alpha 71.89832000 _cell_angle_beta 108.51260000 _cell_angle_gamma 90.01484000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.75642982 _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 0.54025995 0.68384480 0.24266627 1 C C1 1 0.28577925 0.44717895 1.06942147 1 C C2 1 0.44454898 0.30705977 0.88820326 1 C C3 1 0.34831586 0.03744255 0.53390579 1 C C4 1 0.68605446 0.39311323 0.53382757 1 C C5 1 -0.05557878 0.76766881 -0.11171075 1 C C6 1 0.20314312 0.03773886 0.24273508 1 C C7 1 0.78990992 0.94281038 0.07774851 1 C C8 1 1.09893718 0.13276775 0.69863473 1 C C9 1 0.60312876 0.62867920 0.70696607 1

C-34602-3867-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.50492000 _cell_length_b 3.85330000 _cell_length_c 4.67010000 _cell_angle_alpha 97.62148000 _cell_angle_beta 99.97118000 _cell_angle_gamma 101.35071000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.98988383 _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 0.06367277 0.73186156 0.91387797 1 C C1 1 0.81980733 0.48957875 0.67216104 1 C C2 1 0.82273801 0.49673145 0.35877204 1 C C3 1 1.35007825 0.01847365 0.38773121 1 C C4 1 0.53213555 0.20731375 0.19762912 1 C C5 1 0.37304635 0.04377659 0.90875667 1 C C6 1 1.06004156 0.72752952 0.22734586 1 C C7 1 0.51028717 0.17848363 0.67702629 1

C-90823-9181-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47161000 _cell_length_b 3.89134000 _cell_length_c 5.96995000 _cell_angle_alpha 89.03048000 _cell_angle_beta 78.12311000 _cell_angle_gamma 90.00442000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.18061102 _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 1.01437403 0.16089143 0.76360261 1 C C1 1 0.81865323 0.15205523 0.15436586 1 C C2 1 0.69634833 0.23335503 0.40103853 1 C C3 1 0.35153451 0.96366925 0.08978363 1 C C4 1 0.13814719 0.23723287 0.51485034 1 C C5 1 0.41687717 0.63960176 -0.04181062 1 C C6 1 0.91699308 0.43344213 -0.04219265 1 C C7 1 0.48069186 0.97043000 0.82933450 1

C-176683-1873-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47964000 _cell_length_b 3.68926000 _cell_length_c 4.89610000 _cell_angle_alpha 92.77549000 _cell_angle_beta 59.54395000 _cell_angle_gamma 70.37689000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.02378310 _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 0.63920964 0.76413382 0.83865398 1 C C1 1 0.13273128 0.52270321 0.46617714 1 C C2 1 0.25770097 0.12464812 0.54118999 1 C C3 1 0.68598078 0.67961425 0.33500140 1 C C4 1 0.51595536 0.16233150 0.76351754 1 C C5 1 0.08657707 0.60737390 0.97006966 1

C-136214-3679-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38244000 _cell_length_b 4.22744000 _cell_length_c 3.64356000 _cell_angle_alpha 88.24066000 _cell_angle_beta 59.96315000 _cell_angle_gamma 102.28638000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.48596600 _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 0.73539273 0.53215153 0.60225645 1 C C1 1 0.42568100 0.22630245 0.87306526 1 C C2 1 0.23810338 0.03447831 0.65807709 1 C C3 1 -0.07702966 0.72397567 0.81724462 1 C C4 1 0.73479347 0.53307727 0.21884009 1 C C5 1 0.42628025 0.22537670 0.25648162 1

C-28260-8517-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42459000 _cell_length_b 4.19992000 _cell_length_c 6.31055000 _cell_angle_alpha 50.17368000 _cell_angle_beta 67.39843000 _cell_angle_gamma 89.98773000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.73278401 _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 0.65722578 0.81815033 0.05147864 1 C C1 1 0.72032069 0.81834618 0.49049790 1 C C2 1 0.31186598 0.00505156 -0.10275567 1 C C3 1 0.31143524 0.41180405 0.39818751 1 C C4 1 0.25377949 1.00553591 0.45730415 1 C C5 1 0.65935681 0.41137418 0.55050707 1

C-136251-4147-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51320000 _cell_length_b 4.83109000 _cell_length_c 3.51705000 _cell_angle_alpha 68.70567000 _cell_angle_beta 60.04715000 _cell_angle_gamma 43.35882000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.50954001 _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 0.74096635 0.25743537 0.04443690 1 C C1 1 0.34261998 0.42432647 0.81218572 1 C C2 1 0.70490761 0.75728473 0.11664169 1 C C3 1 0.37143248 0.09047182 0.81220303 1 C C4 1 0.76967947 0.92412909 0.34909645 1 C C5 1 0.40764591 0.59064992 0.34905311 1

C-148262-6595-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94142000 _cell_length_b 3.75877000 _cell_length_c 4.37047000 _cell_angle_alpha 82.97276000 _cell_angle_beta 81.06326000 _cell_angle_gamma 68.73160000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.45231529 _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 0.49481775 0.44160894 0.18285656 1 C C1 1 0.40446878 1.00596645 0.70433290 1 C C2 1 0.79116295 0.39106615 0.93825134 1 C C3 1 0.73003277 0.67871079 0.70529391 1 C C4 1 0.17096837 0.76778018 0.18420898 1 C C5 1 0.55695427 0.15398694 0.41552598 1 C C6 1 0.88287265 0.82722372 0.41651825 1 C C7 1 0.11731656 0.06610323 -0.06244481 1

C-28220-4725-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47748000 _cell_length_b 2.47834000 _cell_length_c 6.31056000 _cell_angle_alpha 90.01779000 _cell_angle_beta 78.67250000 _cell_angle_gamma 120.03179000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.67186825 _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 0.12819370 -0.08367217 0.52281983 1 C C1 1 0.95951616 0.82930806 0.77388550 1 C C2 1 0.40586495 0.05227648 0.10519848 1 C C3 1 0.01776630 0.35929963 0.18839622 1 C C4 1 0.57025199 0.13418135 0.85761821 1 C C5 1 0.85117499 0.27815556 0.43918987 1

C-9632-1856-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43147000 _cell_length_b 4.85865000 _cell_length_c 6.05565000 _cell_angle_alpha 102.27789000 _cell_angle_beta 99.23470000 _cell_angle_gamma 120.18656000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.31557297 _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 0.05596631 0.61462094 0.54756762 1 C C1 1 0.30283635 0.04499431 1.04839623 1 C C2 1 0.30283237 0.54498629 0.04837601 1 C C3 1 0.38994669 0.94777910 0.54779335 1 C C4 1 0.38985593 0.44775241 0.54777493 1 C C5 1 0.63669346 0.37817208 0.04858653 1 C C6 1 0.05601344 0.11460895 0.54756077 1 C C7 1 0.63667454 0.87816881 0.04858875 1

C-145317-4010-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29424000 _cell_length_b 3.30425000 _cell_length_c 6.40097000 _cell_angle_alpha 75.30335000 _cell_angle_beta 47.50151000 _cell_angle_gamma 79.59394000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.68580084 _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 0.32189544 0.06182366 0.78811150 1 C C1 1 0.13988716 0.62233775 0.53112465 1 C C2 1 -0.03110052 0.20566549 0.24615250 1 C C3 1 0.46516194 0.29554363 0.53132294 1 C C4 1 0.64711558 0.73475453 0.78808909 1 C C5 1 0.81992109 0.15641980 0.07281311 1 C C6 1 0.33255277 0.84197659 0.24610387 1 C C7 1 0.45598923 0.52028596 1.07285143 1

C-73635-4417-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46286000 _cell_length_b 4.24838000 _cell_length_c 4.24791000 _cell_angle_alpha 79.56804000 _cell_angle_beta 90.00332000 _cell_angle_gamma 89.99695000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.71190943 _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 0.23849244 0.45994860 1.01702240 1 C C1 1 0.61203703 0.29834274 0.54495399 1 C C2 1 0.48948200 0.94592781 0.66704998 1 C C3 1 0.37039738 0.82363592 1.01922498 1 C C4 1 0.87039778 0.93234878 0.17868160 1 C C5 1 0.73852203 0.29637748 0.18098074 1 C C6 1 0.98943176 0.80987787 0.53026604 1 C C7 1 1.11211998 0.45775291 0.65271676 1

C-170374-5689-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44844000 _cell_length_b 4.76079000 _cell_length_c 5.01442000 _cell_angle_alpha 92.27963000 _cell_angle_beta 87.90845000 _cell_angle_gamma 97.81121000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.83391025 _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 0.57377825 0.32219653 0.12296032 1 C C1 1 0.58092389 0.57563956 -0.03138925 1 C C2 1 0.11789046 0.36095184 0.58376343 1 C C3 1 0.52760823 0.08036210 0.92065303 1 C C4 1 0.49315448 0.84166042 0.10654977 1 C C5 1 0.06164196 0.25479994 0.29222008 1 C C6 1 0.03048780 0.08416459 0.74535246 1 C C7 1 0.67537639 0.54571444 0.66869708 1 C C8 1 0.88962927 0.83391402 0.55908509 1 C C9 1 0.98157818 0.91961176 0.28369909 1

C-92130-9945-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46687000 _cell_length_b 3.38675000 _cell_length_c 5.25512000 _cell_angle_alpha 91.21154000 _cell_angle_beta 89.98054000 _cell_angle_gamma 68.72439000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.90184716 _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 0.30003381 0.28056467 0.46322451 1 C C1 1 -0.10833081 0.09776463 0.33844667 1 C C2 1 0.45460644 0.98043851 0.93811643 1 C C3 1 0.93388236 0.02264846 0.06312322 1 C C4 1 0.07649605 0.72936783 0.53738308 1 C C5 1 0.48621795 0.91090890 0.66252039 1

C-72712-3931-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00748000 _cell_length_b 4.20964000 _cell_length_c 4.15509000 _cell_angle_alpha 75.56100000 _cell_angle_beta 110.08746000 _cell_angle_gamma 68.71122000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.61657744 _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 0.64811130 0.23701246 0.20004444 1 C C1 1 0.98226593 0.57022547 0.53294195 1 C C2 1 0.64686748 0.57077741 0.20000217 1 C C3 1 0.31539851 -0.09654625 0.86677804 1 C C4 1 0.31434736 0.23726011 -0.13331319 1 C C5 1 -0.01906448 0.90406729 0.53288279 1

C-130524-1316-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.62099000 _cell_length_b 4.68421000 _cell_length_c 4.68352000 _cell_angle_alpha 133.97347000 _cell_angle_beta 106.36306000 _cell_angle_gamma 73.60984000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.39174652 _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 0.97205824 0.94121508 0.59148187 1 C C1 1 0.97193008 0.56638292 0.21663734 1 C C2 1 0.85664092 0.36955462 0.78830518 1 C C3 1 1.13278440 0.27931102 0.25352822 1 C C4 1 0.24731345 0.47602482 0.68177038 1 C C5 1 0.13268301 0.90441115 0.87864031 1

C-130503-1906-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45924000 _cell_length_b 3.39845000 _cell_length_c 6.90997000 _cell_angle_alpha 58.02045000 _cell_angle_beta 57.73638000 _cell_angle_gamma 68.77304000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.16869184 _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 -0.01399032 0.34846173 0.02129367 1 C C1 1 0.04354963 1.02877215 0.42391429 1 C C2 1 1.00942652 0.88493453 0.82716493 1 C C3 1 0.68090641 0.13457269 0.29707368 1 C C4 1 0.73551128 0.81458379 0.69979820 1 C C5 1 0.71236518 0.27785400 0.89388802 1

C-184074-4085-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42840000 _cell_length_b 5.32097000 _cell_length_c 5.51510000 _cell_angle_alpha 105.25238000 _cell_angle_beta 90.78331000 _cell_angle_gamma 90.07385000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 68.74560522 _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 0.38464126 0.84055631 0.45059120 1 C C1 1 0.38437117 0.36174575 0.45855079 1 C C2 1 0.39940195 0.10797170 0.94259929 1 C C3 1 0.38874280 0.64271076 0.59695370 1 C C4 1 0.89878926 0.49472102 0.91630655 1 C C5 1 0.89416445 0.69293315 0.77008556 1 C C6 1 0.40023437 0.37906599 -0.04807038 1 C C7 1 -0.11668550 -0.04339277 0.41572349 1 C C8 1 0.89856662 0.97387792 0.90945268 1 C C9 1 -0.11639478 0.22785908 0.42571772 1

C-47636-5638-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47628000 _cell_length_b 4.86262000 _cell_length_c 4.79454000 _cell_angle_alpha 112.06425000 _cell_angle_beta 89.99979000 _cell_angle_gamma 120.61553000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.70156662 _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 0.59430159 0.78577225 0.38568444 1 C C1 1 0.21899206 0.91147836 0.89691153 1 C C2 1 -0.07271890 0.11920550 0.05211721 1 C C3 1 0.29646693 0.48878813 0.05235520 1 C C4 1 0.04094316 0.73269778 0.54018607 1 C C5 1 -0.03688682 0.15514987 0.38590014 1 C C6 1 0.84962313 0.54147888 0.89717132 1 C C7 1 0.67099156 0.36266774 0.54039899 1

C-53820-5674-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43175000 _cell_length_b 3.07380000 _cell_length_c 6.41967000 _cell_angle_alpha 110.30755000 _cell_angle_beta 101.11876000 _cell_angle_gamma 77.23513000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.53496789 _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 0.04082808 0.54012643 0.36322861 1 C C1 1 0.15141124 0.54140924 0.58524558 1 C C2 1 0.70750319 -0.45852994 0.69709903 1 C C3 1 0.81783020 0.54270318 0.91905180 1 C C4 1 0.48463469 0.54182782 0.25214305 1 C C5 1 0.37393241 0.54153079 0.03021543 1

C-106844-7188-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42226000 _cell_length_b 4.65987000 _cell_length_c 3.76035000 _cell_angle_alpha 98.47061000 _cell_angle_beta 101.45580000 _cell_angle_gamma 88.19926000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.13145767 _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 0.78248751 0.06204331 0.13698620 1 C C1 1 1.00786614 0.82724046 0.63106170 1 C C2 1 0.63141130 0.20881555 0.44870039 1 C C3 1 0.23593808 0.59645445 1.13486899 1 C C4 1 0.38333595 0.44549773 0.44940563 1 C C5 1 0.78133101 0.05936985 0.76299386 1 C C6 1 0.23451230 0.59384169 0.76083659 1 C C7 1 0.00737283 -0.17305174 0.26613435 1

C-73663-9884-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35045000 _cell_length_b 3.77635000 _cell_length_c 6.69347000 _cell_angle_alpha 69.06851000 _cell_angle_beta 75.32858000 _cell_angle_gamma 72.98617000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 74.58196244 _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 0.78313349 0.59700847 0.77070688 1 C C1 1 -0.09006565 0.98826981 0.67378365 1 C C2 1 0.49583714 0.65211654 0.45959422 1 C C3 1 1.17391648 0.30848132 0.84731448 1 C C4 1 1.07164365 0.26609169 0.26949490 1 C C5 1 0.46756879 0.64979238 0.96001021 1 C C6 1 0.58535919 0.37901151 0.67160581 1 C C7 1 0.66507672 0.86780442 0.05958189 1 C C8 1 0.17873079 -0.01923932 0.46112010 1 C C9 1 0.75476085 0.59464895 0.27123985 1 C C10 1 1.07679765 0.93839633 0.88349872 1 C C11 1 0.34061349 0.25842088 0.05732789 1

C-41290-3170-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43534000 _cell_length_b 3.05355000 _cell_length_c 6.39912000 _cell_angle_alpha 88.57371000 _cell_angle_beta 100.67445000 _cell_angle_gamma 110.54556000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.74708579 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.07492240 0.39794954 0.62014100 1 C C1 1 0.85409446 0.40169448 0.17559995 1 C C2 1 0.41443731 0.40956791 0.28752462 1 C C3 1 0.52374588 0.40889668 0.50948545 1 C C4 1 0.73465918 0.38377046 -0.04668756 1 C C5 1 0.17825697 0.38441472 0.84177673 1

C-102891-3492-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45226000 _cell_length_b 8.21117000 _cell_length_c 6.49072000 _cell_angle_alpha 39.28873000 _cell_angle_beta 83.21314000 _cell_angle_gamma 87.43065000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 81.95458230 _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 0.79545236 0.09361959 0.55660360 1 C C1 1 0.61178234 0.55138289 0.64641214 1 C C2 1 0.72222468 0.09976947 0.15268005 1 C C3 1 0.70150780 0.30392073 0.76961443 1 C C4 1 0.30545043 0.67885500 0.89149022 1 C C5 1 0.80495899 -0.19324654 0.79272399 1 C C6 1 1.14573341 0.69958011 0.48035257 1 C C7 1 0.19790728 0.94849549 0.28237230 1 C C8 1 0.27068610 0.15693215 0.60898927 1 C C9 1 0.23239772 0.26629202 0.68600209 1 C C10 1 0.81221933 0.26961289 0.18034588 1 C C11 1 0.35813457 0.44007369 1.00125895 1

C-47668-7767-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43330000 _cell_length_b 3.13150000 _cell_length_c 17.31641000 _cell_angle_alpha 75.21486000 _cell_angle_beta 89.87811000 _cell_angle_gamma 66.51585000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 116.27278986 _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 0.20321285 0.13807278 0.08817990 1 C C1 1 1.09528910 0.34831307 0.00504758 1 C C2 1 0.94214471 -0.34859215 0.83727747 1 C C3 1 0.54757039 0.44227876 -0.03682690 1 C C4 1 1.11926616 0.30647104 0.37662285 1 C C5 1 0.33811439 0.86207562 0.62824500 1 C C6 1 0.44588439 0.65416921 0.25261399 1 C C7 1 0.81552142 0.90865829 0.58631820 1 C C8 1 -0.10640805 0.74581371 0.75344468 1 C C9 1 0.37710907 0.78080844 0.71181068 1 C C10 1 1.21544295 1.11359300 0.46034390 1 C C11 1 0.46973097 0.59520703 0.87922217 1 C C12 1 0.88270949 0.78014106 0.21170219 1 C C13 1 0.56311609 0.41857607 0.33519057 1 C C14 1 -0.24554104 1.03461603 0.50237593 1 C C15 1 0.76253951 0.02050274 0.12940251 1

C-28254-7962-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48093000 _cell_length_b 3.68848000 _cell_length_c 4.21983000 _cell_angle_alpha 104.99561000 _cell_angle_beta 89.96358000 _cell_angle_gamma 109.67584000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.96308168 _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 0.65540319 0.89873523 0.90403222 1 C C1 1 0.33648169 0.25541393 0.60643770 1 C C2 1 0.11320142 0.80960778 0.39963267 1 C C3 1 1.07723251 0.74205432 0.03477046 1 C C4 1 0.53454865 0.65246763 0.53012616 1 C C5 1 0.85674735 0.29619761 0.82829079 1

C-142833-2247-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46061000 _cell_length_b 7.70678000 _cell_length_c 6.83120000 _cell_angle_alpha 83.79988000 _cell_angle_beta 87.80134000 _cell_angle_gamma 83.62784000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 127.94365221 _cell_formula_units_Z 22 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.27311078 0.66087423 0.77130727 1 C C1 1 0.62263845 0.75741827 0.46260540 1 C C2 1 0.25982171 0.58636289 0.09826804 1 C C3 1 0.43253573 0.93495448 0.56745095 1 C C4 1 0.85577177 0.25994469 0.75418451 1 C C5 1 0.18691562 0.64921000 0.54724530 1 C C6 1 0.87061296 0.93702830 0.71128496 1 C C7 1 0.93877668 0.07625553 0.06168504 1 C C8 1 0.61533302 0.81730279 0.24337910 1 C C9 1 0.85413726 0.20075811 0.41218911 1 C C10 1 0.83071978 0.33660945 0.24550308 1 C C11 1 0.85219013 0.38295759 0.89923622 1 C C12 1 0.88238772 0.26133435 0.07045724 1 C C13 1 0.88521705 0.08362606 0.83471054 1 C C14 1 0.26015946 0.45930312 0.49344935 1 C C15 1 0.79849233 0.33969923 0.55693648 1 C C16 1 0.46540923 0.00401142 0.19028047 1 C C17 1 0.76215584 0.75955798 0.83923409 1 C C18 1 0.29034814 0.44783378 0.26958977 1 C C19 1 0.39119368 0.08701830 0.40166909 1 C C20 1 0.72264099 0.70355435 0.07855299 1 C C21 1 0.31436168 0.49641358 0.90553579 1

C-92158-6662-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43015000 _cell_length_b 2.42979000 _cell_length_c 8.45583000 _cell_angle_alpha 90.51133000 _cell_angle_beta 96.99924000 _cell_angle_gamma 120.00349000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.77457520 _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 0.36437088 0.54619732 0.69270214 1 C C1 1 0.22623139 1.01995960 0.02675045 1 C C2 1 0.45753599 0.04611881 0.36101508 1 C C3 1 0.79108119 0.71261031 0.36110497 1 C C4 1 0.69770537 0.21307178 0.69272047 1 C C5 1 0.89219979 0.35302418 0.02615948 1

C-72738-5062-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03187000 _cell_length_b 2.43011000 _cell_length_c 6.00569000 _cell_angle_alpha 78.87088000 _cell_angle_beta 83.60770000 _cell_angle_gamma 91.08562000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.10943917 _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 0.96980805 0.81257631 -0.05900527 1 C C1 1 -0.14038399 0.25765049 0.05238720 1 C C2 1 0.63601255 0.14596693 0.27416704 1 C C3 1 0.30341363 0.47917084 0.60777370 1 C C4 1 0.52630415 0.59094471 0.38578539 1 C C5 1 0.19376841 -0.07585048 0.71932853 1

C-141033-8048-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48155000 _cell_length_b 3.68923000 _cell_length_c 4.21554000 _cell_angle_alpha 104.73991000 _cell_angle_beta 90.02027000 _cell_angle_gamma 109.65641000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99144762 _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 0.34814674 0.88754885 0.38598985 1 C C1 1 0.92613894 0.04398437 0.25488556 1 C C2 1 0.60535745 0.40401705 0.95739326 1 C C3 1 0.38112426 -0.04130064 0.75114078 1 C C4 1 1.12450712 0.44220987 0.17982583 1 C C5 1 0.80254429 0.80158339 0.88199453 1

C-176633-3584-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47971000 _cell_length_b 2.56420000 _cell_length_c 5.72633000 _cell_angle_alpha 91.67704000 _cell_angle_beta 102.47537000 _cell_angle_gamma 90.01012000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.53500093 _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 0.45172929 0.76497523 0.89331197 1 C C1 1 0.37030067 0.25177637 0.73257662 1 C C2 1 0.68328448 0.28883298 0.35357127 1 C C3 1 0.79740577 0.25275991 0.58781225 1 C C4 1 1.02999279 0.77589356 0.04850698 1 C C5 1 0.11122991 0.28941425 0.20944942 1

C-170892-2455-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44831000 _cell_length_b 4.54514000 _cell_length_c 9.15685000 _cell_angle_alpha 111.44355000 _cell_angle_beta 97.67359000 _cell_angle_gamma 105.67567000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 88.19415581 _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 0.63962719 0.59383550 0.66545750 1 C C1 1 0.87405643 0.72791066 1.00336239 1 C C2 1 0.63422678 0.90446194 0.34090206 1 C C3 1 0.20235080 0.63261629 0.75193984 1 C C4 1 0.96840969 0.49905354 0.41453988 1 C C5 1 0.21073074 0.32349306 0.07802422 1 C C6 1 0.09389615 0.78990790 0.36976325 1 C C7 1 0.31442362 -0.29738825 0.90991891 1 C C8 1 0.13121600 0.08640216 0.15642752 1 C C9 1 0.75208326 0.43833986 1.04926748 1 C C10 1 0.71142083 0.14058640 0.26185010 1 C C11 1 0.52718380 0.52293774 0.50752677 1

C-145305-3527-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48485000 _cell_length_b 3.82261000 _cell_length_c 5.78074000 _cell_angle_alpha 106.03665000 _cell_angle_beta 64.58793000 _cell_angle_gamma 108.93840000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.30465911 _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 0.76198407 0.09595848 0.35084732 1 C C1 1 0.57185305 0.94841530 0.96544859 1 C C2 1 0.71710381 0.35164893 1.02264057 1 C C3 1 1.03486706 0.42710111 0.74330721 1 C C4 1 0.25631607 0.87342909 0.24519419 1 C C5 1 0.19116041 0.85519638 0.80035882 1 C C6 1 0.09956409 0.44526827 0.18752906 1 C C7 1 0.53011634 0.20493166 0.63734353 1

C-76022-4977-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48759000 _cell_length_b 4.69581000 _cell_length_c 4.75951000 _cell_angle_alpha 103.59014000 _cell_angle_beta 121.50134000 _cell_angle_gamma 89.99368000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.56881998 _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 1.13875771 0.44349426 0.93642842 1 C C1 1 0.90690065 1.13614878 0.70404461 1 C C2 1 0.20616575 0.02154503 0.50302757 1 C C3 1 0.17115178 0.97714594 -0.03045294 1 C C4 1 0.86462250 0.43879087 0.16202646 1 C C5 1 0.87250299 0.09205392 0.17050953 1 C C6 1 -0.06102317 0.66934083 0.73600518 1 C C7 1 0.21361869 0.67470918 0.51060147 1

C-134158-3120-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15760000 _cell_length_b 3.74768000 _cell_length_c 4.93138000 _cell_angle_alpha 90.92577000 _cell_angle_beta 93.09795000 _cell_angle_gamma 88.53318000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.24558874 _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 0.41427302 0.34320197 0.31078564 1 C C1 1 0.18249910 0.83824276 0.07943918 1 C C2 1 -0.18119588 0.65491097 0.69372815 1 C C3 1 0.41514218 -0.03010688 0.31070457 1 C C4 1 0.95943663 0.96949725 0.84592587 1 C C5 1 0.95876763 0.34266434 0.84633673 1 C C6 1 0.56002360 0.65569952 0.46078566 1 C C7 1 0.18294772 0.47443458 0.07940480 1

C-126153-9712-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44909000 _cell_length_b 4.15256000 _cell_length_c 6.05082000 _cell_angle_alpha 104.94304000 _cell_angle_beta 70.77109000 _cell_angle_gamma 73.08944000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.04138524 _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 0.05346409 1.09261852 0.94952636 1 C C1 1 0.56067873 0.98333219 0.55017967 1 C C2 1 0.27479760 0.52447228 0.29692682 1 C C3 1 0.67162674 0.22873826 0.19108477 1 C C4 1 0.18893771 0.73896751 0.16766377 1 C C5 1 0.89369148 0.66238241 0.53957341 1 C C6 1 0.12663805 0.21753645 0.75069930 1 C C7 1 0.75802602 0.01546254 0.32121240 1 C C8 1 0.38637300 0.77178623 -0.06101984 1 C C9 1 0.82011409 0.53748960 0.73850373 1

C-41302-4393-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42909000 _cell_length_b 4.16311000 _cell_length_c 8.33835000 _cell_angle_alpha 65.02832000 _cell_angle_beta 73.07844000 _cell_angle_gamma 90.00646000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.39080656 _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 0.42795583 0.43320844 0.23422437 1 C C1 1 1.01058929 0.41371530 0.15268345 1 C C2 1 0.15073458 0.30177301 1.00908009 1 C C3 1 0.63229331 0.13980999 0.52747493 1 C C4 1 0.43741302 0.07565626 0.72722372 1 C C5 1 0.66944684 0.82182919 0.49057706 1 C C6 1 0.19473305 0.68631145 0.46752250 1 C C7 1 0.22557838 0.36508051 0.43395258 1 C C8 1 0.71133709 0.22025111 0.94872993 1 C C9 1 0.85645951 1.10281275 0.80707839 1

C-73615-2489-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35150000 _cell_length_b 3.40529000 _cell_length_c 4.58024000 _cell_angle_alpha 89.27384000 _cell_angle_beta 68.56680000 _cell_angle_gamma 87.92257000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.62649404 _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 0.24609283 0.26772547 0.64136937 1 C C1 1 0.54784341 0.44845115 1.03646384 1 C C2 1 0.90755482 0.74727529 0.35586441 1 C C3 1 0.88471563 0.75653913 0.03612073 1 C C4 1 0.80658708 0.10172348 0.85530402 1 C C5 1 0.20601069 0.46020412 0.35636723 1 C C6 1 0.31853487 0.60139038 0.83120692 1 C C7 1 0.58082138 0.93483148 0.64142428 1

C-96665-6528-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48342000 _cell_length_b 5.69889000 _cell_length_c 6.63526000 _cell_angle_alpha 120.31732000 _cell_angle_beta 89.98858000 _cell_angle_gamma 77.44041000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 78.44801146 _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 0.04025842 0.28695996 0.41400748 1 C C1 1 -0.23572546 0.84204344 0.28526676 1 C C2 1 0.91248306 0.54017468 1.10710141 1 C C3 1 0.74836236 -0.13005002 0.51195161 1 C C4 1 0.48360879 0.39678557 0.12849529 1 C C5 1 1.29483388 0.77696950 -0.04149270 1 C C6 1 0.47000174 0.42512715 0.38399427 1 C C7 1 0.60024553 0.17153315 0.69057466 1 C C8 1 0.02884216 0.31459414 0.66911629 1 C C9 1 0.62463140 0.11784537 0.89676109 1 C C10 1 0.21590244 0.93400912 0.83765750 1 C C11 1 0.20441344 0.96162467 0.23828809 1 C C12 1 0.30731581 0.74991074 0.55822696 1 C C13 1 0.88639484 0.59319072 0.90000578 1

C-145378-5350-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32018000 _cell_length_b 3.78610000 _cell_length_c 3.91951000 _cell_angle_alpha 91.97894000 _cell_angle_beta 105.79251000 _cell_angle_gamma 95.92381000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.05634352 _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 0.66725352 0.33101641 0.98255504 1 C C1 1 0.04009778 -0.01180548 0.64962082 1 C C2 1 0.46753232 0.63432020 0.13831323 1 C C3 1 0.09321162 0.45299117 0.24735984 1 C C4 1 0.37079296 0.99714006 0.03217380 1 C C5 1 0.71948289 0.27685856 0.63118958 1 C C6 1 0.28959485 0.14339669 0.39185435 1 C C7 1 0.85247206 0.62399869 0.47164994 1

C-28220-4725-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47284000 _cell_length_b 3.23348000 _cell_length_c 6.12384000 _cell_angle_alpha 122.16434000 _cell_angle_beta 78.30184000 _cell_angle_gamma 112.54749000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.28203721 _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 0.62164255 1.19436312 0.42155735 1 C C1 1 0.94116414 0.46075342 0.04979506 1 C C2 1 0.30145161 0.18299413 0.04991781 1 C C3 1 0.12183250 0.04166425 0.26869409 1 C C4 1 0.12039513 0.60191676 0.83094031 1 C C5 1 0.62105538 0.45018332 0.67814098 1

C-13677-4233-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44312000 _cell_length_b 5.63438000 _cell_length_c 8.35408000 _cell_angle_alpha 100.86213000 _cell_angle_beta 89.94717000 _cell_angle_gamma 97.61919000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 111.90613416 _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 0.66386647 0.86101676 0.45540910 1 C C1 1 0.53230322 0.41073594 0.85985802 1 C C2 1 0.05395106 0.49989787 0.11726662 1 C C3 1 0.54606879 0.47650396 0.21330747 1 C C4 1 0.52409675 0.37492827 0.68761373 1 C C5 1 0.19487468 -0.07052243 0.04920102 1 C C6 1 0.51159786 0.35264443 0.34957871 1 C C7 1 0.14557568 0.80081772 0.18449900 1 C C8 1 1.03705615 0.42316213 -0.05704995 1 C C9 1 0.01089561 0.34336923 0.43216883 1 C C10 1 0.18692679 -0.09040440 0.71124214 1 C C11 1 0.17076857 0.87311603 0.53890443 1 C C12 1 0.69774961 -0.05867961 0.96709459 1 C C13 1 0.69383663 -0.07389907 0.79565193 1 C C14 1 1.01784393 0.35819655 0.60317171 1 C C15 1 0.63817331 0.78151882 0.28169604 1

C-41266-1576-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45599000 _cell_length_b 6.60171000 _cell_length_c 6.27123000 _cell_angle_alpha 79.06684000 _cell_angle_beta 105.16895000 _cell_angle_gamma 83.50861000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 94.92560795 _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 0.56510456 0.22900880 0.71681963 1 C C1 1 0.47898702 0.71258163 0.97956985 1 C C2 1 -0.06743800 0.62780320 0.44787999 1 C C3 1 0.79040617 0.04292054 -0.07520628 1 C C4 1 -0.02868331 0.23627947 0.57740066 1 C C5 1 0.67864070 0.27169319 0.94604819 1 C C6 1 0.28533493 0.42244303 0.23874717 1 C C7 1 0.36003694 0.92208182 -0.04587772 1 C C8 1 0.40779130 0.94218278 0.47487311 1 C C9 1 0.87581849 0.42401814 0.37714075 1 C C10 1 0.42152300 0.72838641 0.45811770 1 C C11 1 1.05341276 0.59257807 0.01664211 1 C C12 1 0.18902437 0.35763644 0.02087668 1 C C13 1 0.90206587 0.04039888 0.49120717 1

C-90823-9181-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52403000 _cell_length_b 4.34953000 _cell_length_c 7.41395000 _cell_angle_alpha 64.25597000 _cell_angle_beta 88.01183000 _cell_angle_gamma 82.19039000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 72.60714331 _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 0.81891940 0.63127325 0.81167651 1 C C1 1 1.01245945 0.29054596 -0.03766652 1 C C2 1 0.75753203 -0.16062152 0.93132173 1 C C3 1 0.29856869 0.60987153 0.28258285 1 C C4 1 0.21089435 0.93848587 0.30943900 1 C C5 1 0.99367467 0.24345521 0.15331429 1 C C6 1 0.28912505 0.33492754 0.65833005 1 C C7 1 0.31593155 0.66235021 0.67855832 1 C C8 1 -0.17198545 0.58248389 0.16314082 1 C C9 1 0.30704315 0.29453661 0.48357441 1 C C10 1 0.28287378 0.97171413 0.48865555 1 C C11 1 1.21733554 0.06524732 0.87082779 1

C-28266-8419-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47324000 _cell_length_b 4.64595000 _cell_length_c 5.18345000 _cell_angle_alpha 87.50699000 _cell_angle_beta 110.13545000 _cell_angle_gamma 86.13701000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 55.65180429 _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 0.71263648 0.76198463 0.77802246 1 C C1 1 0.25091000 0.58137969 0.82056604 1 C C2 1 0.09441781 0.47516566 0.27358839 1 C C3 1 0.99924625 0.80834219 0.31798734 1 C C4 1 0.45804821 0.24632556 0.52165338 1 C C5 1 0.55077618 0.91290256 0.47698124 1 C C6 1 0.30045191 0.14107835 0.97521037 1 C C7 1 0.46409837 0.42422587 0.10686788 1 C C8 1 0.83866085 0.96072182 1.01774071 1 C C9 1 0.08760905 0.29837767 0.68860750 1

C-40102-7970-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46577000 _cell_length_b 3.38662000 _cell_length_c 6.30853000 _cell_angle_alpha 123.55711000 _cell_angle_beta 78.61250000 _cell_angle_gamma 111.45551000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.85727685 _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 0.89135146 0.43167218 0.16375076 1 C C1 1 0.66923982 -0.09119587 0.08911867 1 C C2 1 0.51998084 1.08622246 0.56385721 1 C C3 1 0.07860588 0.60259016 -0.03620333 1 C C4 1 0.48198540 0.73788616 0.28907276 1 C C5 1 0.04061044 0.25425386 0.68901222 1

C-189696-7506-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48172000 _cell_length_b 3.84679000 _cell_length_c 3.74152000 _cell_angle_alpha 90.07013000 _cell_angle_beta 89.99462000 _cell_angle_gamma 89.96288000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.71896874 _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 0.39216044 0.12382849 -0.05096041 1 C C1 1 0.89220870 0.12420262 0.71959464 1 C C2 1 0.89232377 0.82906488 0.45272714 1 C C3 1 0.39233753 0.82858936 0.21511709 1 C C4 1 0.89220259 0.41945989 0.45348750 1 C C5 1 0.39221807 0.41897806 0.21586274 1

C-9628-9669-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43895000 _cell_length_b 4.68937000 _cell_length_c 4.68893000 _cell_angle_alpha 112.76583000 _cell_angle_beta 105.10286000 _cell_angle_gamma 74.90984000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.96934991 _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 1.02877962 0.47730468 0.82623371 1 C C1 1 0.37028379 0.99800164 1.03225718 1 C C2 1 0.68634352 0.68488181 0.34765134 1 C C3 1 0.42672266 0.21095781 0.35643863 1 C C4 1 0.52912125 0.65441896 1.00379668 1 C C5 1 0.62807320 1.00898506 0.55917602 1 C C6 1 0.18084246 0.11695070 0.77190488 1 C C7 1 -0.12501271 0.42453145 0.46637245 1

C-157717-1262-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48154000 _cell_length_b 3.68784000 _cell_length_c 4.21930000 _cell_angle_alpha 105.00257000 _cell_angle_beta 89.98977000 _cell_angle_gamma 109.64459000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.96560165 _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 0.36995152 0.64511247 0.65266078 1 C C1 1 0.59434009 0.09105123 0.85934082 1 C C2 1 0.91509787 0.73500848 0.15742316 1 C C3 1 0.11523752 0.13218734 0.08149423 1 C C4 1 0.79134815 0.48802219 0.78306310 1 C C5 1 0.33684315 0.57806649 0.28792281 1

C-193932-9509-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45253000 _cell_length_b 4.04858000 _cell_length_c 6.03058000 _cell_angle_alpha 48.77674000 _cell_angle_beta 78.17471000 _cell_angle_gamma 90.06521000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.32134566 _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 -0.00569195 0.36124075 0.85850277 1 C C1 1 0.57153419 1.01913060 0.70227095 1 C C2 1 0.30186376 0.29471896 0.23990614 1 C C3 1 0.46477008 0.49143324 0.91724393 1 C C4 1 1.04312123 0.14983416 0.76019221 1 C C5 1 0.73116330 0.21469308 0.37982101 1

C-136247-3248-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91897000 _cell_length_b 4.12821000 _cell_length_c 5.06974000 _cell_angle_alpha 99.36330000 _cell_angle_beta 111.85059000 _cell_angle_gamma 120.78251000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.67506711 _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 0.45416366 0.52714890 0.57472619 1 C C1 1 0.47574208 0.74115931 0.38465016 1 C C2 1 0.51664126 0.08429402 0.07468419 1 C C3 1 0.91547920 0.68062296 0.88472822 1 C C4 1 0.89334661 0.46598027 0.07411228 1 C C5 1 0.85303600 0.12302324 0.38422386 1

C-40140-2962-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47796000 _cell_length_b 2.47764000 _cell_length_c 6.31078000 _cell_angle_alpha 78.68098000 _cell_angle_beta 89.99253000 _cell_angle_gamma 59.96651000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.67001371 _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 0.41176735 0.68077304 0.56057545 1 C C1 1 0.27529488 0.95528682 0.14246884 1 C C2 1 0.49596186 0.51491321 0.80777224 1 C C3 1 0.71775606 0.06841640 0.47765291 1 C C4 1 0.19110570 0.12473449 0.89136327 1 C C5 1 0.63626226 0.23273183 0.22669439 1

C-113066-6557-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43270000 _cell_length_b 6.48165000 _cell_length_c 8.24327000 _cell_angle_alpha 114.50713000 _cell_angle_beta 92.99385000 _cell_angle_gamma 103.33833000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 113.46134593 _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 0.21225895 -0.08319857 0.33775056 1 C C1 1 0.23254945 0.44990939 0.89796642 1 C C2 1 1.10932523 0.30027866 0.16305496 1 C C3 1 0.69883993 0.48519177 0.64236110 1 C C4 1 1.04618821 0.76946358 0.14726968 1 C C5 1 0.15529973 0.39980122 0.69967612 1 C C6 1 0.78175163 0.98443039 0.43073261 1 C C7 1 0.59567849 0.28659826 0.07581718 1 C C8 1 0.47008990 1.09189494 0.72101727 1 C C9 1 0.37678972 0.85759453 0.71826119 1 C C10 1 0.63137516 0.31025910 0.90637237 1 C C11 1 0.96133347 1.12993175 0.62795034 1 C C12 1 0.66781447 0.40028081 0.44202515 1 C C13 1 0.46434446 0.68260237 0.05814582 1 C C14 1 0.81552971 0.74516370 0.70635175 1 C C15 1 0.13983501 0.36474710 0.35115429 1

C-152583-4955-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32670000 _cell_length_b 3.32939000 _cell_length_c 4.82698000 _cell_angle_alpha 86.35874000 _cell_angle_beta 61.47141000 _cell_angle_gamma 66.51773000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.54481502 _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 0.87144933 0.29530882 0.26153038 1 C C1 1 0.65988485 0.50950324 0.07167616 1 C C2 1 0.92535821 0.23704475 0.76490764 1 C C3 1 0.71441685 0.45147101 0.57484216 1 C C4 1 0.31020284 0.85211319 0.76516629 1 C C5 1 0.27582412 0.89481949 0.07100387 1

C-130509-1794-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44503000 _cell_length_b 6.19425000 _cell_length_c 6.82276000 _cell_angle_alpha 62.95700000 _cell_angle_beta 79.63934000 _cell_angle_gamma 66.70932000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 84.53409305 _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 0.26504989 0.08835367 0.11931662 1 C C1 1 1.26956500 0.20633448 0.88431946 1 C C2 1 0.39105498 0.45785079 0.12026359 1 C C3 1 -0.10900381 0.74888848 0.54079632 1 C C4 1 0.50636877 0.80090075 0.20491396 1 C C5 1 0.76198188 0.76824787 0.76173685 1 C C6 1 0.13118618 0.71799211 1.12078539 1 C C7 1 0.76995993 0.25996838 0.77600750 1 C C8 1 0.26248379 0.69857269 0.89974165 1 C C9 1 0.76568039 0.37841198 0.54131387 1 C C10 1 0.51751475 0.66594957 0.45655345 1 C C11 1 1.00618225 0.17621402 0.45603932 1 C C12 1 0.63067091 1.00907165 0.54113514 1 C C13 1 1.01762209 0.29033875 0.20491508 1

C-176633-3584-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43892000 _cell_length_b 5.28701000 _cell_length_c 5.55313000 _cell_angle_alpha 73.01823000 _cell_angle_beta 70.08878000 _cell_angle_gamma 84.03286000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 64.38857395 _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 0.12794011 0.81939950 0.01255751 1 C C1 1 0.55723773 0.45139693 0.29216081 1 C C2 1 0.65377460 0.64757613 1.02729018 1 C C3 1 0.23356527 0.93514564 0.38750909 1 C C4 1 0.75351423 0.43670590 0.88400907 1 C C5 1 0.97999852 0.08101375 0.59562047 1 C C6 1 0.34969467 0.06331977 0.76853970 1 C C7 1 0.84574783 0.89909570 0.27044596 1 C C8 1 0.01314494 0.34454104 0.39759251 1 C C9 1 0.29300190 0.31822995 -0.14944689 1

C-40093-9787-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45142000 _cell_length_b 6.21899000 _cell_length_c 5.64198000 _cell_angle_alpha 85.73437000 _cell_angle_beta 94.11753000 _cell_angle_gamma 109.68168000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 80.66439279 _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 0.54151379 0.46300471 0.97904436 1 C C1 1 -0.23215212 0.80382047 0.31456100 1 C C2 1 0.20389484 1.01548401 0.95081639 1 C C3 1 0.68896116 0.12337411 0.48500629 1 C C4 1 1.04009851 0.45470939 0.14312673 1 C C5 1 0.74056637 0.00275413 0.11173811 1 C C6 1 0.68467093 0.62100004 0.75269293 1 C C7 1 0.03473630 -0.03466889 0.51651912 1 C C8 1 0.84874601 0.21486638 0.24732583 1 C C9 1 0.36509103 0.25157649 0.83119632 1 C C10 1 0.86870520 0.28682510 0.67603274 1 C C11 1 -0.02822297 0.86186098 0.75598505 1 C C12 1 0.09421323 0.54274300 0.60919157 1 C C13 1 0.15336521 0.64487049 0.33966465 1

C-134183-9440-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11362000 _cell_length_b 4.62053000 _cell_length_c 4.63493000 _cell_angle_alpha 92.10291000 _cell_angle_beta 74.70197000 _cell_angle_gamma 117.73162000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.64018413 _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 0.57117785 0.47159987 0.06665197 1 C C1 1 0.31979248 -0.02806764 0.81620532 1 C C2 1 0.07088704 0.47221099 0.56634312 1 C C3 1 0.73935698 0.13852852 0.56733875 1 C C4 1 -0.01173848 0.63828781 0.81717814 1 C C5 1 0.49075651 0.63819870 0.31764796 1 C C6 1 0.82220467 -0.02810861 0.31678714 1 C C7 1 0.23960605 0.13801917 0.06745149 1

C-40124-9886-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93280000 _cell_length_b 4.61432000 _cell_length_c 4.74414000 _cell_angle_alpha 53.34994000 _cell_angle_beta 61.09188000 _cell_angle_gamma 63.09602000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.84509092 _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 -0.10082735 0.87518076 0.91657371 1 C C1 1 0.56583931 0.54184743 0.58324038 1 C C2 1 0.56598812 0.87535404 0.24972229 1 C C3 1 0.23265479 0.54202070 0.91638896 1 C C4 1 0.23250598 0.20851410 0.24990704 1 C C5 1 0.89932145 0.20868737 0.58305562 1

C-136363-9310-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44777000 _cell_length_b 7.99210000 _cell_length_c 9.75376000 _cell_angle_alpha 121.47343000 _cell_angle_beta 104.51434000 _cell_angle_gamma 89.99711000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C24 _cell_volume 155.55608993 _cell_formula_units_Z 24 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.67547936 0.52420854 0.51751349 1 C C1 1 0.37424079 0.93609057 0.71795360 1 C C2 1 1.14116678 -0.01843652 0.49032733 1 C C3 1 -0.07533878 0.23362959 0.26500560 1 C C4 1 0.20050007 0.65888431 1.04260383 1 C C5 1 0.33822523 0.40970593 0.68521112 1 C C6 1 -0.23494109 0.04814675 0.10416092 1 C C7 1 0.50250400 0.32545331 0.34314302 1 C C8 1 0.95084891 1.02424638 0.79313474 1 C C9 1 0.27195598 0.54168801 0.61443098 1 C C10 1 0.62605100 0.68101394 0.46919581 1 C C11 1 1.06526409 0.72111563 0.90967917 1 C C12 1 0.06864323 0.23242818 0.91172821 1 C C13 1 0.60672801 0.33146747 0.94826724 1 C C14 1 0.19396635 0.94907595 0.03371021 1 C C15 1 0.86688510 0.55992689 0.20633458 1 C C16 1 0.80077493 0.29789620 0.64881459 1 C C17 1 0.45859450 0.63529514 0.80310389 1 C C18 1 -0.04132597 0.89274676 0.30551647 1 C C19 1 0.70883285 1.10058205 0.55812045 1 C C20 1 0.70197955 0.54842565 0.04346190 1 C C21 1 0.37361723 0.84424753 0.21965192 1 C C22 1 0.19116817 0.80990486 0.53475251 1 C C23 1 0.44221223 0.56941799 0.28198821 1

C-34611-1398-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48436000 _cell_length_b 3.82278000 _cell_length_c 5.78361000 _cell_angle_alpha 89.78841000 _cell_angle_beta 64.56385000 _cell_angle_gamma 71.00730000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.30351934 _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 0.64147065 0.34135975 0.39873540 1 C C1 1 0.61253960 -0.15546856 0.17683122 1 C C2 1 0.60177082 0.19385824 1.01338927 1 C C3 1 0.94238993 0.08554774 0.72683704 1 C C4 1 0.88378425 0.41691368 0.11933681 1 C C5 1 -0.34111694 0.86354484 0.62106805 1 C C6 1 0.93035525 0.43508292 0.56365357 1 C C7 1 0.90037455 0.93820118 0.34189435 1

C-142831-9227-71

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34057000 _cell_length_b 5.41584000 _cell_length_c 5.16740000 _cell_angle_alpha 73.99543000 _cell_angle_beta 66.13114000 _cell_angle_gamma 51.21374000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 106.48660861 _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 0.37400415 0.68651026 -0.11346623 1 C C1 1 0.64260305 0.53586930 0.59262450 1 C C2 1 0.22220944 -0.01744941 0.04049574 1 C C3 1 0.97439282 0.26495225 0.64916250 1 C C4 1 0.56708036 0.40242417 1.07490828 1 C C5 1 0.32350816 0.52916157 0.36034911 1 C C6 1 0.84019988 0.61883040 0.31962432 1 C C7 1 0.08448620 0.88022697 0.32942987 1 C C8 1 0.53859792 0.95764324 -0.02571029 1 C C9 1 0.74843652 0.93108718 0.36900557 1 C C10 1 0.51089878 0.14446979 1.17344405 1 C C11 1 0.86314542 0.62365454 1.01081058 1 C C12 1 0.13382690 0.67982103 0.81411734 1 C C13 1 1.16945592 0.36034682 0.38145792 1 C C14 1 0.62956816 0.07675432 0.66864475 1 C C15 1 -0.02014187 0.98263538 0.62386072 1 C C16 1 0.43764059 0.43004796 0.60273274 1 C C17 1 0.92929219 0.31047794 0.94825993 1

C-113060-2504-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61269000 _cell_length_b 4.60793000 _cell_length_c 5.73204000 _cell_angle_alpha 98.08982000 _cell_angle_beta 128.29017000 _cell_angle_gamma 95.39612000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 92.06290915 _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 0.75721551 0.17284659 0.33061442 1 C C1 1 0.95982140 0.25438063 0.05156425 1 C C2 1 0.11964051 0.28815514 0.38266099 1 C C3 1 0.35184880 0.59857223 0.56642743 1 C C4 1 1.06206672 0.59453102 0.04929624 1 C C5 1 0.54691301 0.10745042 0.85406872 1 C C6 1 0.14597528 0.78458894 0.33602035 1 C C7 1 0.43925496 0.61272522 1.06978374 1 C C8 1 0.38807679 1.09776057 0.52383838 1 C C9 1 0.79978182 0.83123813 0.33625091 1 C C10 1 0.74542746 0.25630012 0.58310506 1 C C11 1 0.35314308 0.75970119 0.80973787 1 C C12 1 -0.03546531 0.81547735 0.66396375 1 C C13 1 0.76410111 0.58341232 0.70411138 1 C C14 1 0.44619378 0.27218900 1.02420090 1 C C15 1 1.04597050 0.12981703 0.85088221 1

C-152607-7999-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24234000 _cell_length_b 4.23408000 _cell_length_c 3.62764000 _cell_angle_alpha 131.67617000 _cell_angle_beta 89.92079000 _cell_angle_gamma 120.03437000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.17942038 _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 0.12012240 0.27683766 0.50910211 1 C C1 1 0.48106524 0.27677557 0.50887672 1 C C2 1 0.33290105 0.70218761 0.17163100 1 C C3 1 1.06555815 0.48982791 0.34078068 1 C C4 1 0.74846603 0.48923316 0.33980550 1 C C5 1 0.69400091 0.70225379 1.17144820 1

C-27843-4868-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82471000 _cell_length_b 4.46796000 _cell_length_c 6.85333000 _cell_angle_alpha 124.91808000 _cell_angle_beta 109.97111000 _cell_angle_gamma 88.69490000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 110.95701880 _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 0.85560574 0.32978451 0.68375902 1 C C1 1 0.91747259 0.67328043 0.31936487 1 C C2 1 0.38837333 0.45149329 0.76369865 1 C C3 1 -0.25538586 0.10874967 0.24587104 1 C C4 1 0.76453341 0.31036831 1.02401072 1 C C5 1 0.24589829 1.19032064 0.96507194 1 C C6 1 0.93645864 0.87503929 0.09722375 1 C C7 1 0.82610947 0.65462922 0.65929769 1 C C8 1 0.70976391 -0.04064647 0.39105909 1 C C9 1 0.29465127 0.53276887 0.57982288 1 C C10 1 0.97232738 0.02506560 0.95266812 1 C C11 1 0.50334730 0.65155512 0.53156294 1 C C12 1 0.43536710 0.79455830 0.37830610 1 C C13 1 0.53092683 1.15956195 1.05590122 1 C C14 1 0.14991019 0.82394678 0.28683880 1 C C15 1 0.17905521 0.33322357 0.81176961 1 C C16 1 0.71281817 0.46506891 0.87706522 1 C C17 1 -0.02989437 0.51905432 0.46657014 1

C-157689-1881-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48095000 _cell_length_b 3.68626000 _cell_length_c 4.22203000 _cell_angle_alpha 105.07081000 _cell_angle_beta 89.96061000 _cell_angle_gamma 109.61996000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.95988325 _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 0.52471458 0.53403107 0.50472852 1 C C1 1 0.84708634 0.17836068 0.80272670 1 C C2 1 0.72093105 -0.06939974 0.42838049 1 C C3 1 0.26883970 1.02159020 -0.06670936 1 C C4 1 0.04505222 0.57501957 0.72632273 1 C C5 1 0.29944761 0.08754722 0.29785991 1

C-193930-7354-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48786000 _cell_length_b 2.48760000 _cell_length_c 6.57700000 _cell_angle_alpha 67.73738000 _cell_angle_beta 79.06375000 _cell_angle_gamma 59.97236000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.61371029 _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 -0.02990800 0.85225871 0.57127844 1 C C1 1 0.30361044 0.26907736 0.48767519 1 C C2 1 0.96925087 0.60175316 0.82144587 1 C C3 1 0.63590473 0.18550085 0.90432368 1 C C4 1 0.30412967 0.51855465 0.23740433 1 C C5 1 0.63744449 -0.06502853 0.15425998 1

C-152601-7805-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44559000 _cell_length_b 5.57774000 _cell_length_c 6.96775000 _cell_angle_alpha 90.24998000 _cell_angle_beta 100.07564000 _cell_angle_gamma 89.98730000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 93.57939865 _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 0.18146013 0.14834073 0.75461485 1 C C1 1 0.65187328 0.52862224 0.70135747 1 C C2 1 0.65157678 0.76800280 0.70065918 1 C C3 1 1.01855335 0.39047493 0.42912632 1 C C4 1 0.12653452 0.39254784 0.64883579 1 C C5 1 0.81618550 0.34457972 0.02789204 1 C C6 1 0.12610137 -0.09654146 0.64786889 1 C C7 1 0.46792617 0.40044540 0.32931690 1 C C8 1 0.36484951 0.90641742 0.12229488 1 C C9 1 0.36477736 0.38947098 0.12376027 1 C C10 1 0.01832982 -0.09532527 0.42804587 1 C C11 1 0.46762803 0.89457236 0.32790772 1 C C12 1 0.81621788 0.95166174 0.02649000 1 C C13 1 0.74346690 0.14834698 0.88035473 1

C-9622-7780-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46623000 _cell_length_b 3.62716000 _cell_length_c 6.47942000 _cell_angle_alpha 75.62699000 _cell_angle_beta 82.39915000 _cell_angle_gamma 62.33187000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.71685273 _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 0.32697978 0.88133072 0.86891313 1 C C1 1 1.02507746 0.60857143 0.86962654 1 C C2 1 0.68437163 0.37704808 0.58084098 1 C C3 1 0.31128962 0.29208164 0.08245574 1 C C4 1 1.00955882 0.01888112 0.08344771 1 C C5 1 0.15101129 0.58863151 0.24263122 1 C C6 1 0.18498555 0.31059622 0.70962588 1 C C7 1 0.65217285 0.52122968 0.37162410 1

C-141057-8821-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46120000 _cell_length_b 7.45584000 _cell_length_c 4.69188000 _cell_angle_alpha 97.58544000 _cell_angle_beta 74.75779000 _cell_angle_gamma 80.49027000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 80.52277462 _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 0.14398597 0.42797664 1.14061665 1 C C1 1 0.87844349 0.42358069 0.67515394 1 C C2 1 0.15053126 0.84097744 0.70935593 1 C C3 1 0.68410984 0.49861780 0.99229107 1 C C4 1 0.63319518 0.94535978 0.63955708 1 C C5 1 0.36547030 0.66689048 0.46094580 1 C C6 1 -0.21447401 0.98128465 0.30149199 1 C C7 1 0.51645462 0.70315992 0.12286061 1 C C8 1 0.27338105 0.22468947 0.08663452 1 C C9 1 1.00766311 0.22002967 0.62063113 1 C C10 1 0.93177399 0.54198969 0.45408110 1 C C11 1 0.46749951 0.14973092 0.76904059 1 C C12 1 0.22015155 0.10551225 0.30729514 1 C C13 1 -0.00219025 0.80775721 0.05362045 1

C-145329-3191-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48915000 _cell_length_b 4.30667000 _cell_length_c 4.30525000 _cell_angle_alpha 99.61813000 _cell_angle_beta 89.99900000 _cell_angle_gamma 106.79801000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.50465967 _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 0.05667792 0.80305540 -0.08460113 1 C C1 1 0.86984302 0.42824302 0.85322793 1 C C2 1 0.61987812 0.92826726 0.10299696 1 C C3 1 0.80672993 0.30307018 0.16565635 1 C C4 1 0.30660363 0.30303262 0.66565219 1 C C5 1 0.55641445 0.80304955 0.41539710 1 C C6 1 0.36985843 0.42825290 0.35323070 1 C C7 1 1.11959259 0.92823696 0.60299152 1

C-107730-3141-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48551000 _cell_length_b 4.50291000 _cell_length_c 9.19731000 _cell_angle_alpha 85.31626000 _cell_angle_beta 90.55743000 _cell_angle_gamma 66.47173000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 93.96261144 _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 -0.12402117 0.21773045 0.35395901 1 C C1 1 0.33038149 0.40582285 0.71203521 1 C C2 1 1.16599268 0.61483982 0.48116385 1 C C3 1 0.81302618 0.39786902 0.48825040 1 C C4 1 0.35775993 0.27430450 0.98809652 1 C C5 1 0.38958853 0.89416743 0.68594390 1 C C6 1 0.60788956 0.69976894 0.11587195 1 C C7 1 0.45523047 0.94390214 -0.01643479 1 C C8 1 0.97713756 0.24722472 0.65513694 1 C C9 1 0.22145890 0.51602047 0.86057308 1 C C10 1 0.03790375 0.73567899 0.62900607 1 C C11 1 0.25040140 0.46525512 0.11857807 1 C C12 1 0.54417489 0.75172924 0.85394134 1 C C13 1 0.54719931 0.86749192 0.25324609 1 C C14 1 0.35385342 0.24340845 0.25705457 1 C C15 1 0.06505440 0.84553996 0.34832898 1

C-184040-7075-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48198000 _cell_length_b 3.68735000 _cell_length_c 4.89761000 _cell_angle_alpha 66.84401000 _cell_angle_beta 59.52738000 _cell_angle_gamma 70.34421000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98464342 _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 -0.12421663 0.57127109 0.85562341 1 C C1 1 0.85952309 0.01719860 0.64880692 1 C C2 1 0.89955248 0.92747144 0.15370668 1 C C3 1 0.17488176 0.53046715 1.07741677 1 C C4 1 0.14997203 0.17390206 0.77961373 1 C C5 1 1.19129627 0.08455246 0.28400349 1

C-40110-5594-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48126000 _cell_length_b 3.68926000 _cell_length_c 4.84168000 _cell_angle_alpha 122.58548000 _cell_angle_beta 75.16323000 _cell_angle_gamma 109.65390000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01145187 _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 -0.01600316 0.08015245 0.57139653 1 C C1 1 0.46459683 0.26283941 0.79330517 1 C C2 1 0.78704629 0.60683968 0.49537353 1 C C3 1 0.66442616 0.73629999 0.86871213 1 C C4 1 0.20850661 0.31905532 0.36447965 1 C C5 1 0.24256817 1.02391255 0.99974090 1

C-170335-8559-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42799000 _cell_length_b 4.84740000 _cell_length_c 4.85822000 _cell_angle_alpha 105.53812000 _cell_angle_beta 120.18137000 _cell_angle_gamma 60.09040000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.83295636 _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 0.17590680 0.30956110 0.35243034 1 C C1 1 0.67655777 0.74724401 0.78878633 1 C C2 1 0.26832908 0.80713805 0.44196926 1 C C3 1 0.76789197 0.65612819 0.29149283 1 C C4 1 0.36132658 0.71653864 0.94435009 1 C C5 1 0.86115430 0.15387382 0.38355285 1

C-106853-7201-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16948000 _cell_length_b 3.85526000 _cell_length_c 5.68414000 _cell_angle_alpha 76.46758000 _cell_angle_beta 106.92889000 _cell_angle_gamma 116.05870000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.23470400 _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 0.00013299 0.65813089 0.81382060 1 C C1 1 0.17687741 -0.15542315 0.43290124 1 C C2 1 -0.18763532 0.47988339 0.43178317 1 C C3 1 0.99215018 0.66337797 0.05191944 1 C C4 1 0.31553513 -0.02660951 0.66348040 1 C C5 1 0.30247826 0.97670761 0.20126909 1 C C6 1 0.67520544 0.35016839 0.20164791 1 C C7 1 0.68845532 0.34670981 0.66375875 1

C-136237-3205-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48127000 _cell_length_b 3.68788000 _cell_length_c 4.21867000 _cell_angle_alpha 75.08218000 _cell_angle_beta 89.91886000 _cell_angle_gamma 70.37159000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98100083 _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 0.67638173 0.85754602 0.60228580 1 C C1 1 0.63889103 0.92655219 0.23710631 1 C C2 1 0.41629281 0.37197060 0.03080895 1 C C3 1 0.21728473 0.76969343 1.10641365 1 C C4 1 0.89634658 0.41234896 0.80869955 1 C C5 1 0.09797252 0.01474530 0.73285763 1

C-172914-2327-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44616000 _cell_length_b 4.58385000 _cell_length_c 6.22758000 _cell_angle_alpha 98.48420000 _cell_angle_beta 78.61916000 _cell_angle_gamma 105.61886000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 65.59754244 _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 0.19004713 0.49412756 0.48476770 1 C C1 1 0.08079087 0.17478210 0.38200229 1 C C2 1 0.91183542 0.60803221 0.15256558 1 C C3 1 0.76038775 0.87798774 0.73038614 1 C C4 1 0.39295464 0.69461610 0.27617312 1 C C5 1 0.65089336 0.55852628 0.62647900 1 C C6 1 0.30806149 0.02332722 0.77349473 1 C C7 1 -0.07132141 0.44434813 0.95942338 1 C C8 1 0.53049931 1.02820931 0.34163492 1 C C9 1 0.44622753 0.35701383 0.83718293 1

C-47616-513-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45569000 _cell_length_b 4.37190000 _cell_length_c 8.63860000 _cell_angle_alpha 83.30948000 _cell_angle_beta 96.54294000 _cell_angle_gamma 94.76812000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 91.28316162 _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 0.20562386 0.86624775 0.23314568 1 C C1 1 0.56611278 0.43559577 0.92665074 1 C C2 1 0.57741861 0.03923772 0.50785008 1 C C3 1 0.14171419 0.20632101 0.16693275 1 C C4 1 0.66365342 0.36028147 0.23015823 1 C C5 1 0.11530397 0.06094048 0.62231635 1 C C6 1 0.61031698 0.74288098 -0.00116232 1 C C7 1 0.48607601 0.59546947 0.75979047 1 C C8 1 1.23003090 0.50306404 0.46575765 1 C C9 1 0.67570292 0.70652884 0.17333693 1 C C10 1 0.68446014 0.34277667 0.40669082 1 C C11 1 0.28088261 0.39724533 0.63584015 1 C C12 1 0.32529931 0.81833155 0.40544404 1 C C13 1 1.03834221 0.81638327 0.76027144 1 C C14 1 0.07979691 0.24557784 -0.02139679 1 C C15 1 1.09044076 -0.08597579 0.92935918 1

C-176683-1873-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47534000 _cell_length_b 4.25266000 _cell_length_c 3.72721000 _cell_angle_alpha 64.12943000 _cell_angle_beta 90.08230000 _cell_angle_gamma 90.12815000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.30332038 _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 0.77344282 0.51069860 0.36242220 1 C C1 1 0.77404602 0.23310737 0.79759777 1 C C2 1 0.27386286 1.01028752 0.81652144 1 C C3 1 0.77353432 0.23281722 0.20561065 1 C C4 1 0.27388281 0.73233231 0.25116036 1 C C5 1 0.27344886 0.00997718 0.40875717 1

C-142791-7919-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39883000 _cell_length_b 4.78734000 _cell_length_c 4.78762000 _cell_angle_alpha 117.52440000 _cell_angle_beta 102.63665000 _cell_angle_gamma 122.62562000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.34928941 _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 0.32240199 0.91447415 0.93398532 1 C C1 1 -0.09652643 0.16801067 0.74230324 1 C C2 1 0.28618949 0.74167772 0.55115109 1 C C3 1 0.28610576 0.26096442 0.07040380 1 C C4 1 0.15684440 0.16114598 0.52200908 1 C C5 1 0.90338984 0.68729737 0.26155595 1 C C6 1 1.03273492 0.26782911 0.29069796 1 C C7 1 0.86717734 0.51450094 0.87872172 1

C-172919-5077-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46213000 _cell_length_b 6.39132000 _cell_length_c 5.92635000 _cell_angle_alpha 101.24476000 _cell_angle_beta 101.98451000 _cell_angle_gamma 101.13442000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 86.78194854 _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 0.02151701 0.73353707 0.28177253 1 C C1 1 0.69571343 0.71948359 0.64205277 1 C C2 1 0.40455652 0.59311354 0.19089388 1 C C3 1 0.52779872 0.46846858 0.55951259 1 C C4 1 1.02881461 0.90561261 1.12285012 1 C C5 1 0.60998207 0.03766906 0.15270177 1 C C6 1 0.82143021 0.72068923 0.89829256 1 C C7 1 0.36433540 1.05595086 0.63983099 1 C C8 1 0.34792779 0.38556632 0.28317609 1 C C9 1 0.93175924 0.16519777 0.66640073 1 C C10 1 0.05646941 0.40405546 0.68345493 1 C C11 1 0.74855961 0.25583305 0.21494152 1 C C12 1 0.26671223 0.58434981 0.92328571 1 C C13 1 0.19909935 0.81267965 0.55503442 1

C-76038-158-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46373000 _cell_length_b 6.98782000 _cell_length_c 6.59330000 _cell_angle_alpha 41.27973000 _cell_angle_beta 77.27267000 _cell_angle_gamma 70.48171000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.49735505 _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 0.20524827 -0.26209279 0.58554955 1 C C1 1 1.00744164 0.95296558 0.11107900 1 C C2 1 0.30547174 0.40293179 0.90725936 1 C C3 1 0.94629768 0.73805441 0.95918502 1 C C4 1 0.51341476 0.43956885 0.42911591 1 C C5 1 0.91261163 0.27133318 0.89454538 1 C C6 1 -0.05231186 0.44512857 0.55954280 1 C C7 1 0.19460799 0.39632134 0.14790663 1 C C8 1 0.35766558 0.75448273 1.08705974 1 C C9 1 0.94666883 0.92694300 0.62801845 1 C C10 1 0.71771908 0.25872648 0.36220810 1 C C11 1 -0.20533543 0.75663545 0.42780255 1

C-47620-4862-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43083000 _cell_length_b 3.07229000 _cell_length_c 8.60608000 _cell_angle_alpha 109.51845000 _cell_angle_beta 73.24863000 _cell_angle_gamma 90.48851000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.73295370 _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 0.44089771 0.43665936 0.01191780 1 C C1 1 0.10769851 0.10432516 0.34522729 1 C C2 1 0.35683353 0.59902234 0.59630552 1 C C3 1 0.69168818 0.94055977 0.26115913 1 C C4 1 0.19026494 -0.06790358 0.76290953 1 C C5 1 0.94089168 0.43452284 0.51229928 1 C C6 1 0.85743406 0.60489977 0.09537747 1 C C7 1 0.60682590 0.09925835 0.84644748 1

C-96663-8819-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43706000 _cell_length_b 4.22811000 _cell_length_c 6.51543000 _cell_angle_alpha 85.20552000 _cell_angle_beta 79.28444000 _cell_angle_gamma 90.05064000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 65.72525604 _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 0.71383587 1.03336766 0.74130954 1 C C1 1 0.84111264 0.48198062 0.49493384 1 C C2 1 0.39141037 0.52230577 0.39239332 1 C C3 1 0.20717347 0.87426200 0.75716430 1 C C4 1 0.17695310 0.52767419 0.82168983 1 C C5 1 0.03152919 0.12957885 0.13157697 1 C C6 1 0.05791969 0.47574508 0.06727722 1 C C7 1 0.52640032 0.97052228 0.14441606 1 C C8 1 0.72343228 0.38702966 0.72547915 1 C C9 1 0.51164788 0.61696728 0.16274218 1

C-193924-4401-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48158000 _cell_length_b 3.68962000 _cell_length_c 4.84270000 _cell_angle_alpha 111.48951000 _cell_angle_beta 104.85694000 _cell_angle_gamma 109.66534000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01438618 _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 0.50781805 0.46063705 1.10431534 1 C C1 1 0.52383786 0.69958295 0.89757608 1 C C2 1 0.79849764 0.17280756 0.97333247 1 C C3 1 0.82132765 0.51704463 0.67588517 1 C C4 1 0.54662162 0.04361713 0.60005364 1 C C5 1 -0.16224283 0.75603248 0.46932780 1

C-145298-5550-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46722000 _cell_length_b 3.78321000 _cell_length_c 5.11225000 _cell_angle_alpha 90.06091000 _cell_angle_beta 90.25416000 _cell_angle_gamma 89.99603000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.71730311 _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 -0.11526581 0.70474883 0.37865168 1 C C1 1 0.38443613 0.71996350 0.81358051 1 C C2 1 0.88290475 0.21302262 0.65421695 1 C C3 1 0.88624686 1.01895539 0.19283579 1 C C4 1 -0.11522475 0.33204155 0.37894458 1 C C5 1 0.38442986 0.31937778 0.81381564 1 C C6 1 0.88288542 0.82552562 0.65401044 1 C C7 1 0.38459424 0.01963942 1.02050673 1

C-157711-6174-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45401000 _cell_length_b 6.17366000 _cell_length_c 6.74748000 _cell_angle_alpha 114.83841000 _cell_angle_beta 94.60995000 _cell_angle_gamma 102.77144000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 88.72438015 _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 1.20215728 0.68471192 0.69800255 1 C C1 1 0.48455826 0.23861257 0.27535286 1 C C2 1 0.75535571 0.75051221 0.40617395 1 C C3 1 0.48065181 0.08609148 0.39932075 1 C C4 1 1.19917450 0.64559707 0.46531231 1 C C5 1 0.19591754 0.18166151 0.74310819 1 C C6 1 0.35997055 -0.03863496 0.15104347 1 C C7 1 -0.01732744 0.03380031 0.49650903 1 C C8 1 1.04545990 0.37586614 0.27569251 1 C C9 1 0.76446447 0.81136480 0.05402338 1 C C10 1 0.00982818 0.45463430 0.08626945 1 C C11 1 0.72436749 0.71304152 0.80735453 1 C C12 1 0.78242310 0.26125419 0.85290558 1 C C13 1 0.62505845 0.61908793 0.14507234 1

C-80205-231-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42841000 _cell_length_b 4.15272000 _cell_length_c 6.26169000 _cell_angle_alpha 74.88063000 _cell_angle_beta 101.18741000 _cell_angle_gamma 89.91298000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.71119588 _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 0.40553097 0.77389623 0.77292167 1 C C1 1 -0.36410336 0.62595783 0.22707854 1 C C2 1 0.30496858 0.66946247 0.57062473 1 C C3 1 0.62022446 0.29253218 0.18457660 1 C C4 1 0.08031484 0.81528209 0.11551118 1 C C5 1 0.75474418 0.62787829 0.46939210 1 C C6 1 0.95728098 0.81456992 0.87415570 1 C C7 1 0.10609116 0.14865059 0.15629067 1

C-130522-136-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48156000 _cell_length_b 3.74004000 _cell_length_c 3.84430000 _cell_angle_alpha 89.92965000 _cell_angle_beta 90.00723000 _cell_angle_gamma 89.99133000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.67943455 _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 0.12374954 0.83416527 0.25605396 1 C C1 1 0.12379676 0.10043456 0.55078027 1 C C2 1 0.62376797 0.33875558 0.96052727 1 C C3 1 0.62375142 0.33794245 0.55018339 1 C C4 1 0.62373796 0.60489252 0.25556730 1 C C5 1 0.12381025 0.10116512 0.96109550 1

C-96709-3568-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42841000 _cell_length_b 6.79566000 _cell_length_c 5.94415000 _cell_angle_alpha 91.71676000 _cell_angle_beta 114.07907000 _cell_angle_gamma 100.34727000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 87.51790935 _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 0.53625950 0.14573190 1.01544039 1 C C1 1 0.37052837 0.43987454 0.19807428 1 C C2 1 0.06149140 0.03796027 0.09560171 1 C C3 1 -0.10902998 0.66395608 0.61073840 1 C C4 1 0.57299756 1.00832534 0.62027721 1 C C5 1 0.76641288 0.34851517 1.14248326 1 C C6 1 0.84435731 0.44941703 0.67102103 1 C C7 1 -0.15137505 0.82553341 -0.01351084 1 C C8 1 0.59345015 0.64477653 0.32010238 1 C C9 1 0.06496039 0.75175685 0.23846336 1 C C10 1 0.29425510 0.34601446 0.66987323 1 C C11 1 0.23794283 0.12945886 0.72400202 1 C C12 1 1.27966764 0.96433580 0.34743766 1 C C13 1 0.55487780 0.78559854 0.71337790 1

C-40138-885-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43180000 _cell_length_b 3.07626000 _cell_length_c 6.40682000 _cell_angle_alpha 83.87871000 _cell_angle_beta 79.28141000 _cell_angle_gamma 111.69648000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.94091667 _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 0.70463487 0.60816536 0.72708188 1 C C1 1 0.14984825 0.61216820 0.83759957 1 C C2 1 1.04013001 0.61235833 0.05959302 1 C C3 1 0.37220141 0.60927336 0.39334277 1 C C4 1 0.48372204 0.61373600 0.17095608 1 C C5 1 -0.18490209 0.60948536 0.50495609 1